# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug 20 10:35:02 2021
#
#   Inital geometry file: a 537 line input string
#   Ligand name: "[3-[[(2~{R})-2,3-di(octadecanoyloxy)propoxy]-oxidanidyl-phosphoryl]oxy-2-oxidanyl-propyl] [(2~{R})-2,3-di(octadecanoyloxy)propyl] phosphate"
#   CSD Mogul values: True
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[C@@H](O)CO[P]([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
CDL        CDL '"[3-[[(2~{R})-2,3-di(octadecanoyloxy)propoxy]-oxidanidyl-phosphoryl]oxy-2-oxidanyl-propyl] [(2~{R})-2,3-di(octadecanoyloxy)propyl] phosphate"' ligand 256 100 .
2020-08-13 2021-08-20
;
CIF prepared directly in eLBOW
;
#
data_comp_CDL
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
CDL         C1     C   CH1    0    .     112.9060  281.9310  218.2310
CDL         O1     O   OH1    0    .     112.7370  283.1060  217.4340
CDL         CA2    C   CH2    0    .     114.3010  281.3870  217.9510
CDL         OA2    O   O2     0    .     114.4230  280.0430  218.4180
CDL         PA1    P   P      0    .     114.6340  278.7790  217.4350
CDL         OA3    O   O      0    .     114.7470  279.2480  216.0200
CDL         OA4    O   OP    -1    .     115.7250  277.9350  218.0030
CDL         OA5    O   O2     0    .     113.2130  277.9980  217.6070
CDL         CA3    C   CH2    0    .     112.9010  276.6030  217.3840
CDL         CA4    C   CH1    0    .     112.5550  276.2990  215.8840
CDL         OA6    O   O2     0    .     111.2350  275.6770  215.7560
CDL         CA5    C   C      0    .     110.0630  276.3740  216.0220
CDL         OA7    O   O      0    .     109.6610  276.7170  217.1220
CDL         C11    C   CH2    0    .     109.1930  276.4080  214.7580
CDL         C12    C   CH2    0    .     109.4950  277.6800  213.9510
CDL         C13    C   CH2    0    .     110.7510  277.5780  213.0870
CDL         C14    C   CH2    0    .     110.4900  277.6350  211.5900
CDL         C15    C   CH2    0    .     111.2550  276.5750  210.7920
CDL         C16    C   CH2    0    .     111.7250  277.0480  209.4170
CDL         C17    C   CH2    0    .     110.7320  277.9460  208.6770
CDL         C18    C   CH2    0    .     111.3960  278.9240  207.6880
CDL         C19    C   CH2    0    .     111.4890  278.4330  206.2390
CDL         C20    C   CH2    0    .     110.9150  277.0220  205.9150
CDL         C21    C   CH2    0    .     109.4430  276.8860  205.4110
CDL         C22    C   CH2    0    .     109.2090  276.8260  203.8800
CDL         C23    C   CH2    0    .     110.4760  276.8980  202.9840
CDL         C24    C   CH2    0    .     110.1750  277.0360  201.4800
CDL         C25    C   CH2    0    .     111.3510  276.7310  200.5220
CDL         C26    C   CH2    0    .     112.7700  276.8780  201.1000
CDL         C27    C   CH3    0    .     113.8380  276.0560  200.3810
CDL         CA6    C   CH2    0    .     113.6560  275.3680  215.2330
CDL         OA8    O   O2     0    .     113.9370  275.6590  213.8410
CDL         CA7    C   C      0    .     114.7880  274.7500  213.2210
CDL         OA9    O   O      0    .     115.4620  273.8990  213.7890
CDL         C31    C   CH2    0    .     114.6300  274.8690  211.6730
CDL         C32    C   CH2    0    .     115.7170  275.6950  210.9450
CDL         C33    C   CH2    0    .     115.4240  275.8130  209.4350
CDL         C34    C   CH2    0    .     116.1530  276.9270  208.6740
CDL         C35    C   CH2    0    .     115.2570  277.6880  207.7050
CDL         C36    C   CH2    0    .     115.9720  278.3950  206.5630
CDL         C37    C   CH2    0    .     115.1750  278.2900  205.2700
CDL         C38    C   CH2    0    .     115.7850  278.8210  203.9500
CDL         C39    C   CH2    0    .     116.6540  277.9040  203.0360
CDL         C40    C   CH2    0    .     116.9640  276.4390  203.4810
CDL         C41    C   CH2    0    .     118.4010  275.8280  203.2010
CDL         C42    C   CH2    0    .     119.0640  274.7540  204.1450
CDL         C43    C   CH2    0    .     118.2710  274.2670  205.4130
CDL         C44    C   CH2    0    .     117.0280  273.3230  205.2040
CDL         C45    C   CH2    0    .     115.8200  273.5350  206.1680
CDL         C46    C   CH2    0    .     114.4450  273.0710  205.6460
CDL         C47    C   CH3    0    .     113.4230  274.1560  205.2460
CDL         CB2    C   CH2    0    .     111.7800  280.8700  217.9420
CDL         OB2    O   O2     0    .     110.9370  280.4350  219.0550
CDL         PB2    P   P      0    .     109.4090  279.8240  218.9290
CDL         OB3    O   O      0    .     108.4640  280.6550  219.7270
CDL         OB4    O   OP    -1    .     109.4320  278.3610  219.1990
CDL         OB5    O   O2     0    .     109.0960  280.0310  217.3680
CDL         CB3    C   CH2    0    .     108.7760  281.3250  216.8470
CDL         CB4    C   CH1    0    .     109.1760  281.4040  215.3850
CDL         OB6    O   O2     0    .     110.3630  282.1990  215.2550
CDL         CB5    C   C      0    .     111.3990  281.6080  214.5750
CDL         OB7    O   O      0    .     111.8320  280.4680  214.6790
CDL         C51    C   CH2    0    .     112.0350  282.6780  213.7480
CDL         C52    C   CH2    0    .     111.4350  282.5310  212.3800
CDL         C53    C   CH2    0    .     112.0430  283.5130  211.4350
CDL         C54    C   CH2    0    .     111.1940  284.7100  211.1650
CDL         C55    C   CH2    0    .     111.5170  285.2070  209.7930
CDL         C56    C   CH2    0    .     111.0680  284.2100  208.7780
CDL         C57    C   CH2    0    .     111.8890  284.3120  207.5470
CDL         C58    C   CH2    0    .     111.1750  285.1850  206.5670
CDL         C59    C   CH2    0    .     111.6130  284.9460  205.1480
CDL         C60    C   CH2    0    .     112.6810  283.8920  204.9590
CDL         C61    C   CH2    0    .     113.0620  283.6890  203.5010
CDL         C62    C   CH2    0    .     112.9090  282.2580  202.9760
CDL         C63    C   CH2    0    .     112.3780  281.1690  203.9450
CDL         C64    C   CH2    0    .     111.1680  280.4160  203.3520
CDL         C65    C   CH2    0    .     110.3420  281.1980  202.2950
CDL         C66    C   CH2    0    .     110.1500  280.4250  200.9830
CDL         C67    C   CH3    0    .     111.3800  280.3060  200.0730
CDL         CB6    C   CH2    0    .     108.0220  282.0110  214.6150
CDL         OB8    O   O2     0    .     107.5750  281.0450  213.6790
CDL         CB7    C   C      0    .     107.7760  281.5600  212.4480
CDL         OB9    O   O      0    .     108.1390  282.7060  212.2320
CDL         C71    C   CH2    0    .     107.4370  280.5240  211.3440
CDL         C72    C   CH2    0    .     108.1720  280.7870  210.0170
CDL         C73    C   CH2    0    .     107.2520  281.2050  208.8830
CDL         C74    C   CH2    0    .     107.4460  280.4350  207.5910
CDL         C75    C   CH2    0    .     108.2030  281.1940  206.5020
CDL         C76    C   CH2    0    .     107.2950  281.7610  205.4050
CDL         C77    C   CH2    0    .     107.2160  281.0100  204.0580
CDL         C78    C   CH2    0    .     105.7530  280.6060  203.8520
CDL         C79    C   CH2    0    .     105.1330  280.3310  202.4750
CDL         C80    C   CH2    0    .     105.9640  280.4310  201.2100
CDL         C81    C   CH2    0    .     106.0750  281.7930  200.5240
CDL         C82    C   CH2    0    .     104.8870  282.4800  199.8100
CDL         C83    C   CH2    0    .     103.4860  281.8630  199.7310
CDL         C84    C   CH2    0    .     102.4850  282.8570  199.0990
CDL         C85    C   CH2    0    .     102.4250  282.8650  197.5640
CDL         C86    C   CH2    0    .     101.7040  281.6480  196.9210
CDL         C87    C   CH3    0    .     102.5240  280.6860  196.0390
CDL         H1     H   HCH1   0    .     112.8470  282.1980  219.2960
CDL        H1O1    H   HOH1   0    .     111.8730  283.4710  217.5860
CDL        HA22    H   HCH2   0    .     114.4870  281.4110  216.8670
CDL        HA21    H   HCH2   0    .     115.0430  282.0160  218.4640
CDL        HA32    H   HCH2   0    .     113.7700  275.9960  217.6760
CDL        HA31    H   HCH2   0    .     112.0370  276.3300  218.0080
CDL         HA4    H   HCH1   0    .     112.5590  277.2540  215.3370
CDL        H112    H   HCH2   0    .     109.4110  275.5240  214.1410
CDL        H111    H   HCH2   0    .     108.1310  276.4020  215.0450
CDL        H122    H   HCH2   0    .     108.6370  277.8850  213.2930
CDL        H121    H   HCH2   0    .     109.6250  278.5150  214.6550
CDL        H132    H   HCH2   0    .     111.4190  278.4110  213.3520
CDL        H131    H   HCH2   0    .     111.2480  276.6230  213.3130
CDL        H142    H   HCH2   0    .     109.4130  277.4890  211.4190
CDL        H141    H   HCH2   0    .     110.7880  278.6280  211.2230
CDL        H152    H   HCH2   0    .     112.1380  276.2750  211.3750
CDL        H151    H   HCH2   0    .     110.5960  275.7060  210.6520
CDL        H162    H   HCH2   0    .     112.6620  277.6090  209.5490
CDL        H161    H   HCH2   0    .     111.9140  276.1600  208.7950
CDL        H172    H   HCH2   0    .     110.0360  277.3050  208.1160
CDL        H171    H   HCH2   0    .     110.1730  278.5320  209.4210
CDL        H182    H   HCH2   0    .     110.8150  279.8580  207.6930
CDL        H181    H   HCH2   0    .     112.4170  279.1250  208.0440
CDL        H192    H   HCH2   0    .     110.9510  279.1590  205.6110
CDL        H191    H   HCH2   0    .     112.5540  278.4260  205.9620
CDL        H202    H   HCH2   0    .     111.5600  276.5850  205.1390
CDL        H201    H   HCH2   0    .     110.9940  276.4260  206.8360
CDL        H212    H   HCH2   0    .     109.0320  275.9620  205.8430
CDL        H211    H   HCH2   0    .     108.8830  277.7510  205.7950
CDL        H222    H   HCH2   0    .     108.6950  275.8800  203.6570
CDL        H221    H   HCH2   0    .     108.5580  277.6700  203.6080
CDL        H232    H   HCH2   0    .     111.0720  277.7670  203.2980
CDL        H231    H   HCH2   0    .     111.0600  275.9780  203.1370
CDL        H242    H   HCH2   0    .     109.3540  276.3450  201.2360
CDL        H241    H   HCH2   0    .     109.8500  278.0710  201.2950
CDL        H252    H   HCH2   0    .     111.2380  275.6930  200.1760
CDL        H251    H   HCH2   0    .     111.2680  277.4150  199.6640
CDL        H262    H   HCH2   0    .     113.0560  277.9390  201.0410
CDL        H261    H   HCH2   0    .     112.7460  276.5620  202.1530
CDL        H273    H   HCH3   0    .     114.8140  276.2230  200.8600
CDL        H272    H   HCH3   0    .     113.5790  274.9880  200.4380
CDL        H271    H   HCH3   0    .     113.8900  276.3650  199.3260
CDL        HA62    H   HCH2   0    .     114.5880  275.4860  215.8050
CDL        HA61    H   HCH2   0    .     113.3120  274.3260  215.3040
CDL        H312    H   HCH2   0    .     114.6420  273.8520  211.2540
CDL        H311    H   HCH2   0    .     113.6560  275.3380  211.4690
CDL        H322    H   HCH2   0    .     115.7510  276.7040  211.3820
CDL        H321    H   HCH2   0    .     116.6910  275.2030  211.0820
CDL        H332    H   HCH2   0    .     115.6980  274.8560  208.9670
CDL        H331    H   HCH2   0    .     114.3430  275.9820  209.3180
CDL        H342    H   HCH2   0    .     116.5590  277.6410  209.4060
CDL        H341    H   HCH2   0    .     116.9790  276.4760  208.1040
CDL        H352    H   HCH2   0    .     114.5470  276.9710  207.2670
CDL        H351    H   HCH2   0    .     114.7050  278.4460  208.2790
CDL        H362    H   HCH2   0    .     116.1000  279.4570  206.8210
CDL        H361    H   HCH2   0    .     116.9590  277.9320  206.4150
CDL        H372    H   HCH2   0    .     114.9570  277.2230  205.1150
CDL        H371    H   HCH2   0    .     114.2340  278.8370  205.4300
CDL        H382    H   HCH2   0    .     114.9420  279.1670  203.3340
CDL        H381    H   HCH2   0    .     116.4170  279.6790  204.2220
CDL        H392    H   HCH2   0    .     116.1390  277.8410  202.0660
CDL        H391    H   HCH2   0    .     117.6220  278.4090  202.9050
CDL        H402    H   HCH2   0    .     116.8030  276.3930  204.5680
CDL        H401    H   HCH2   0    .     116.2350  275.7890  202.9740
CDL        H412    H   HCH2   0    .     118.3480  275.3670  202.2040
CDL        H411    H   HCH2   0    .     119.0950  276.6810  203.1740
CDL        H422    H   HCH2   0    .     119.2680  273.8650  203.5300
CDL        H421    H   HCH2   0    .     120.0140  275.1790  204.5010
CDL        H432    H   HCH2   0    .     118.9840  273.7280  206.0550
CDL        H431    H   HCH2   0    .     117.9120  275.1650  205.9370
CDL        H442    H   HCH2   0    .     116.6650  273.4720  204.1760
CDL        H441    H   HCH2   0    .     117.3730  272.2850  205.3240
CDL        H452    H   HCH2   0    .     116.0300  272.9840  207.0960
CDL        H451    H   HCH2   0    .     115.7500  274.6110  206.3880
CDL        H462    H   HCH2   0    .     114.6250  272.4470  204.7580
CDL        H461    H   HCH2   0    .     113.9830  272.4610  206.4360
CDL        H473    H   HCH3   0    .     112.4970  273.6770  204.8960
CDL        H472    H   HCH3   0    .     113.2010  274.7900  206.1170
CDL        H471    H   HCH3   0    .     113.8430  274.7750  204.4400
CDL        HB22    H   HCH2   0    .     111.1150  281.3000  217.1780
CDL        HB21    H   HCH2   0    .     112.2730  279.9740  217.5370
CDL        HB32    H   HCH2   0    .     107.6940  281.4980  216.9390
CDL        HB31    H   HCH2   0    .     109.3200  282.0930  217.4160
CDL         HB4    H   HCH1   0    .     109.3600  280.3860  215.0100
CDL        H512    H   HCH2   0    .     111.8090  283.6710  214.1630
CDL        H511    H   HCH2   0    .     113.1250  282.5370  213.7080
CDL        H522    H   HCH2   0    .     111.6200  281.5110  212.0110
CDL        H521    H   HCH2   0    .     110.3510  282.7090  212.4390
CDL        H532    H   HCH2   0    .     112.9970  283.8560  211.8610
CDL        H531    H   HCH2   0    .     112.2310  283.0010  210.4800
CDL        H542    H   HCH2   0    .     110.1310  284.4340  211.2210
CDL        H541    H   HCH2   0    .     111.4080  285.4940  211.9060
CDL        H552    H   HCH2   0    .     111.0010  286.1630  209.6200
CDL        H551    H   HCH2   0    .     112.6030  285.3550  209.7040
CDL        H562    H   HCH2   0    .     111.1680  283.1980  209.1970
CDL        H561    H   HCH2   0    .     110.0140  284.4000  208.5260
CDL        H572    H   HCH2   0    .     112.8680  284.7510  207.7900
CDL        H571    H   HCH2   0    .     112.0340  283.3110  207.1140
CDL        H582    H   HCH2   0    .     110.0960  284.9860  206.6400
CDL        H581    H   HCH2   0    .     111.3720  286.2360  206.8240
CDL        H592    H   HCH2   0    .     110.7290  284.6390  204.5690
CDL        H591    H   HCH2   0    .     112.0010  285.8950  204.7500
CDL        H602    H   HCH2   0    .     113.5780  284.1980  205.5170
CDL        H601    H   HCH2   0    .     112.3070  282.9380  205.3600
CDL        H612    H   HCH2   0    .     112.4250  284.3450  202.8890
CDL        H611    H   HCH2   0    .     114.1150  283.9840  203.3810
CDL        H622    H   HCH2   0    .     112.2180  282.2970  202.1210
CDL        H621    H   HCH2   0    .     113.9010  281.9310  202.6310
CDL        H632    H   HCH2   0    .     113.1830  280.4470  204.1450
CDL        H631    H   HCH2   0    .     112.0730  281.6480  204.8870
CDL        H642    H   HCH2   0    .     111.5410  279.4970  202.8770
CDL        H641    H   HCH2   0    .     110.4940  280.1530  204.1810
CDL        H652    H   HCH2   0    .     109.3510  281.4180  202.7190
CDL        H651    H   HCH2   0    .     110.8630  282.1410  202.0720
CDL        H662    H   HCH2   0    .     109.8240  279.4060  201.2400
CDL        H661    H   HCH2   0    .     109.3580  280.9300  200.4100
CDL        H673    H   HCH3   0    .     111.1160  279.7340  199.1710
CDL        H672    H   HCH3   0    .     111.7200  281.3110  199.7830
CDL        H671    H   HCH3   0    .     112.1860  279.7880  200.6130
CDL        HB62    H   HCH2   0    .     107.2060  282.2700  215.3050
CDL        HB61    H   HCH2   0    .     108.3580  282.9160  214.0880
CDL        H712    H   HCH2   0    .     107.7170  279.5240  211.7060
CDL        H711    H   HCH2   0    .     106.3540  280.5560  211.1560
CDL        H722    H   HCH2   0    .     108.9080  281.5880  210.1800
CDL        H721    H   HCH2   0    .     108.6930  279.8650  209.7200
CDL        H732    H   HCH2   0    .     106.2130  281.0610  209.2140
CDL        H731    H   HCH2   0    .     107.4270  282.2710  208.6760
CDL        H742    H   HCH2   0    .     108.0060  279.5160  207.8210
CDL        H741    H   HCH2   0    .     106.4530  280.1710  207.1970
CDL        H752    H   HCH2   0    .     108.7440  282.0290  206.9720
CDL        H751    H   HCH2   0    .     108.9240  280.5060  206.0360
CDL        H762    H   HCH2   0    .     106.2750  281.8020  205.8150
CDL        H761    H   HCH2   0    .     107.6440  282.7810  205.1890
CDL        H772    H   HCH2   0    .     107.5450  281.6680  203.2400
CDL        H771    H   HCH2   0    .     107.8540  280.1140  204.0870
CDL        H782    H   HCH2   0    .     105.6120  279.6840  204.4340
CDL        H781    H   HCH2   0    .     105.1530  281.4150  204.2950
CDL        H792    H   HCH2   0    .     104.7380  279.3050  202.5090
CDL        H791    H   HCH2   0    .     104.3010  281.0410  202.3590
CDL        H802    H   HCH2   0    .     106.9850  280.1100  201.4640
CDL        H801    H   HCH2   0    .     105.5310  279.7320  200.4790
CDL        H812    H   HCH2   0    .     106.4080  282.4970  201.3010
CDL        H811    H   HCH2   0    .     106.8630  281.6850  199.7640
CDL        H822    H   HCH2   0    .     104.7610  283.4550  200.3040
CDL        H821    H   HCH2   0    .     105.2080  282.6350  198.7690
CDL        H832    H   HCH2   0    .     103.5270  280.9520  199.1160
CDL        H831    H   HCH2   0    .     103.1470  281.6060  200.7450
CDL        H842    H   HCH2   0    .     101.4810  282.6090  199.4740
CDL        H841    H   HCH2   0    .     102.7600  283.8690  199.4310
CDL        H852    H   HCH2   0    .     101.8980  283.7780  197.2490
CDL        H851    H   HCH2   0    .     103.4570  282.8880  197.1840
CDL        H862    H   HCH2   0    .     101.2790  281.0520  197.7420
CDL        H861    H   HCH2   0    .     100.8900  282.0460  196.2970
CDL        H873    H   HCH3   0    .     101.8700  279.8850  195.6640
CDL        H872    H   HCH3   0    .     102.9490  281.2400  195.1890
CDL        H871    H   HCH3   0    .     103.3380  280.2470  196.6340
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
CDL   C1      O1    single        1.430 0.020     1.430
CDL   C1      CA2   single        1.510 0.016     1.510
CDL   C1      CB2   single        1.510 0.014     1.510
CDL   C1      H1    single        0.970 0.014     1.090
CDL   O1     H1O1   single        0.850 0.014     0.980
CDL   CA2     OA2   single        1.443 0.014     1.443
CDL   CA2    HA22   single        0.970 0.015     1.090
CDL   CA2    HA21   single        0.970 0.015     1.090
CDL   OA2     PA1   single        1.579 0.015     1.579
CDL   PA1     OA3   deloc         1.529 0.010     1.529
CDL   PA1     OA4   deloc         1.477 0.030     1.477
CDL   PA1     OA5   single        1.579 0.022     1.579
CDL   OA5     CA3   single        1.443 0.010     1.443
CDL   CA3     CA4   single        1.504 0.015     1.504
CDL   CA3    HA32   single        0.970 0.015     1.090
CDL   CA3    HA31   single        0.970 0.015     1.090
CDL   CA4     OA6   single        1.462 0.015     1.462
CDL   CA4     CA6   single        1.504 0.014     1.504
CDL   CA4     HA4   single        0.970 0.015     1.090
CDL   OA6     CA5   single        1.342 0.015     1.342
CDL   CA5     OA7   double        1.202 0.015     1.202
CDL   CA5     C11   single        1.500 0.015     1.500
CDL   C11     C12   single        1.523 0.015     1.523
CDL   C11    H112   single        0.970 0.017     1.090
CDL   C11    H111   single        0.970 0.017     1.090
CDL   C12     C13   single        1.517 0.017     1.517
CDL   C12    H122   single        0.970 0.027     1.090
CDL   C12    H121   single        0.970 0.027     1.090
CDL   C13     C14   single        1.517 0.027     1.517
CDL   C13    H132   single        0.970 0.027     1.090
CDL   C13    H131   single        0.970 0.027     1.090
CDL   C14     C15   single        1.517 0.027     1.517
CDL   C14    H142   single        0.970 0.027     1.090
CDL   C14    H141   single        0.970 0.027     1.090
CDL   C15     C16   single        1.517 0.027     1.517
CDL   C15    H152   single        0.970 0.027     1.090
CDL   C15    H151   single        0.970 0.027     1.090
CDL   C16     C17   single        1.517 0.027     1.517
CDL   C16    H162   single        0.970 0.027     1.090
CDL   C16    H161   single        0.970 0.027     1.090
CDL   C17     C18   single        1.517 0.027     1.517
CDL   C17    H172   single        0.970 0.027     1.090
CDL   C17    H171   single        0.970 0.027     1.090
CDL   C18     C19   single        1.517 0.027     1.517
CDL   C18    H182   single        0.970 0.027     1.090
CDL   C18    H181   single        0.970 0.027     1.090
CDL   C19     C20   single        1.517 0.027     1.517
CDL   C19    H192   single        0.970 0.027     1.090
CDL   C19    H191   single        0.970 0.027     1.090
CDL   C20     C21   single        1.517 0.027     1.517
CDL   C20    H202   single        0.970 0.027     1.090
CDL   C20    H201   single        0.970 0.027     1.090
CDL   C21     C22   single        1.517 0.027     1.517
CDL   C21    H212   single        0.970 0.027     1.090
CDL   C21    H211   single        0.970 0.027     1.090
CDL   C22     C23   single        1.517 0.027     1.517
CDL   C22    H222   single        0.970 0.027     1.090
CDL   C22    H221   single        0.970 0.027     1.090
CDL   C23     C24   single        1.517 0.027     1.517
CDL   C23    H232   single        0.970 0.027     1.090
CDL   C23    H231   single        0.970 0.027     1.090
CDL   C24     C25   single        1.517 0.027     1.517
CDL   C24    H242   single        0.970 0.027     1.090
CDL   C24    H241   single        0.970 0.027     1.090
CDL   C25     C26   single        1.518 0.027     1.518
CDL   C25    H252   single        0.970 0.025     1.090
CDL   C25    H251   single        0.970 0.025     1.090
CDL   C26     C27   single        1.510 0.025     1.510
CDL   C26    H262   single        0.970 0.035     1.090
CDL   C26    H261   single        0.970 0.035     1.090
CDL   C27    H273   single        0.970 0.035     1.090
CDL   C27    H272   single        0.970 0.035     1.090
CDL   C27    H271   single        0.970 0.035     1.090
CDL   CA6     OA8   single        1.446 0.035     1.446
CDL   CA6    HA62   single        0.970 0.011     1.090
CDL   CA6    HA61   single        0.970 0.011     1.090
CDL   OA8     CA7   single        1.334 0.011     1.334
CDL   CA7     OA9   double        1.202 0.016     1.202
CDL   CA7     C31   single        1.500 0.015     1.500
CDL   C31     C32   single        1.523 0.015     1.523
CDL   C31    H312   single        0.970 0.017     1.090
CDL   C31    H311   single        0.970 0.017     1.090
CDL   C32     C33   single        1.517 0.017     1.517
CDL   C32    H322   single        0.970 0.027     1.090
CDL   C32    H321   single        0.970 0.027     1.090
CDL   C33     C34   single        1.517 0.027     1.517
CDL   C33    H332   single        0.970 0.027     1.090
CDL   C33    H331   single        0.970 0.027     1.090
CDL   C34     C35   single        1.517 0.027     1.517
CDL   C34    H342   single        0.970 0.027     1.090
CDL   C34    H341   single        0.970 0.027     1.090
CDL   C35     C36   single        1.517 0.027     1.517
CDL   C35    H352   single        0.970 0.027     1.090
CDL   C35    H351   single        0.970 0.027     1.090
CDL   C36     C37   single        1.517 0.027     1.517
CDL   C36    H362   single        0.970 0.027     1.090
CDL   C36    H361   single        0.970 0.027     1.090
CDL   C37     C38   single        1.517 0.027     1.517
CDL   C37    H372   single        0.970 0.027     1.090
CDL   C37    H371   single        0.970 0.027     1.090
CDL   C38     C39   single        1.517 0.027     1.517
CDL   C38    H382   single        0.970 0.027     1.090
CDL   C38    H381   single        0.970 0.027     1.090
CDL   C39     C40   single        1.517 0.027     1.517
CDL   C39    H392   single        0.970 0.027     1.090
CDL   C39    H391   single        0.970 0.027     1.090
CDL   C40     C41   single        1.517 0.027     1.517
CDL   C40    H402   single        0.970 0.027     1.090
CDL   C40    H401   single        0.970 0.027     1.090
CDL   C41     C42   single        1.517 0.027     1.517
CDL   C41    H412   single        0.970 0.027     1.090
CDL   C41    H411   single        0.970 0.027     1.090
CDL   C42     C43   single        1.517 0.027     1.517
CDL   C42    H422   single        0.970 0.027     1.090
CDL   C42    H421   single        0.970 0.027     1.090
CDL   C43     C44   single        1.517 0.027     1.517
CDL   C43    H432   single        0.970 0.027     1.090
CDL   C43    H431   single        0.970 0.027     1.090
CDL   C44     C45   single        1.517 0.027     1.517
CDL   C44    H442   single        0.970 0.027     1.090
CDL   C44    H441   single        0.970 0.027     1.090
CDL   C45     C46   single        1.518 0.027     1.518
CDL   C45    H452   single        0.970 0.025     1.090
CDL   C45    H451   single        0.970 0.025     1.090
CDL   C46     C47   single        1.510 0.025     1.510
CDL   C46    H462   single        0.970 0.035     1.090
CDL   C46    H461   single        0.970 0.035     1.090
CDL   C47    H473   single        0.970 0.035     1.090
CDL   C47    H472   single        0.970 0.035     1.090
CDL   C47    H471   single        0.970 0.035     1.090
CDL   CB2     OB2   single        1.443 0.035     1.443
CDL   CB2    HB22   single        0.970 0.015     1.090
CDL   CB2    HB21   single        0.970 0.015     1.090
CDL   OB2     PB2   single        1.579 0.015     1.579
CDL   PB2     OB3   deloc         1.529 0.010     1.529
CDL   PB2     OB4   deloc         1.477 0.030     1.477
CDL   PB2     OB5   single        1.579 0.022     1.579
CDL   OB5     CB3   single        1.443 0.010     1.443
CDL   CB3     CB4   single        1.504 0.015     1.504
CDL   CB3    HB32   single        0.970 0.015     1.090
CDL   CB3    HB31   single        0.970 0.015     1.090
CDL   CB4     OB6   single        1.462 0.015     1.462
CDL   CB4     CB6   single        1.504 0.014     1.504
CDL   CB4     HB4   single        0.970 0.015     1.090
CDL   OB6     CB5   single        1.342 0.015     1.342
CDL   CB5     OB7   double        1.202 0.015     1.202
CDL   CB5     C51   single        1.500 0.015     1.500
CDL   C51     C52   single        1.523 0.015     1.523
CDL   C51    H512   single        0.970 0.017     1.090
CDL   C51    H511   single        0.970 0.017     1.090
CDL   C52     C53   single        1.517 0.017     1.517
CDL   C52    H522   single        0.970 0.027     1.090
CDL   C52    H521   single        0.970 0.027     1.090
CDL   C53     C54   single        1.517 0.027     1.517
CDL   C53    H532   single        0.970 0.027     1.090
CDL   C53    H531   single        0.970 0.027     1.090
CDL   C54     C55   single        1.517 0.027     1.517
CDL   C54    H542   single        0.970 0.027     1.090
CDL   C54    H541   single        0.970 0.027     1.090
CDL   C55     C56   single        1.517 0.027     1.517
CDL   C55    H552   single        0.970 0.027     1.090
CDL   C55    H551   single        0.970 0.027     1.090
CDL   C56     C57   single        1.517 0.027     1.517
CDL   C56    H562   single        0.970 0.027     1.090
CDL   C56    H561   single        0.970 0.027     1.090
CDL   C57     C58   single        1.517 0.027     1.517
CDL   C57    H572   single        0.970 0.027     1.090
CDL   C57    H571   single        0.970 0.027     1.090
CDL   C58     C59   single        1.517 0.027     1.517
CDL   C58    H582   single        0.970 0.027     1.090
CDL   C58    H581   single        0.970 0.027     1.090
CDL   C59     C60   single        1.517 0.027     1.517
CDL   C59    H592   single        0.970 0.027     1.090
CDL   C59    H591   single        0.970 0.027     1.090
CDL   C60     C61   single        1.517 0.027     1.517
CDL   C60    H602   single        0.970 0.027     1.090
CDL   C60    H601   single        0.970 0.027     1.090
CDL   C61     C62   single        1.517 0.027     1.517
CDL   C61    H612   single        0.970 0.027     1.090
CDL   C61    H611   single        0.970 0.027     1.090
CDL   C62     C63   single        1.517 0.027     1.517
CDL   C62    H622   single        0.970 0.027     1.090
CDL   C62    H621   single        0.970 0.027     1.090
CDL   C63     C64   single        1.517 0.027     1.517
CDL   C63    H632   single        0.970 0.027     1.090
CDL   C63    H631   single        0.970 0.027     1.090
CDL   C64     C65   single        1.517 0.027     1.517
CDL   C64    H642   single        0.970 0.027     1.090
CDL   C64    H641   single        0.970 0.027     1.090
CDL   C65     C66   single        1.518 0.027     1.518
CDL   C65    H652   single        0.970 0.025     1.090
CDL   C65    H651   single        0.970 0.025     1.090
CDL   C66     C67   single        1.510 0.025     1.510
CDL   C66    H662   single        0.970 0.035     1.090
CDL   C66    H661   single        0.970 0.035     1.090
CDL   C67    H673   single        0.970 0.035     1.090
CDL   C67    H672   single        0.970 0.035     1.090
CDL   C67    H671   single        0.970 0.035     1.090
CDL   CB6     OB8   single        1.446 0.035     1.446
CDL   CB6    HB62   single        0.970 0.011     1.090
CDL   CB6    HB61   single        0.970 0.011     1.090
CDL   OB8     CB7   single        1.334 0.011     1.334
CDL   CB7     OB9   double        1.202 0.016     1.202
CDL   CB7     C71   single        1.500 0.015     1.500
CDL   C71     C72   single        1.523 0.015     1.523
CDL   C71    H712   single        0.970 0.017     1.090
CDL   C71    H711   single        0.970 0.017     1.090
CDL   C72     C73   single        1.517 0.017     1.517
CDL   C72    H722   single        0.970 0.027     1.090
CDL   C72    H721   single        0.970 0.027     1.090
CDL   C73     C74   single        1.517 0.027     1.517
CDL   C73    H732   single        0.970 0.027     1.090
CDL   C73    H731   single        0.970 0.027     1.090
CDL   C74     C75   single        1.517 0.027     1.517
CDL   C74    H742   single        0.970 0.027     1.090
CDL   C74    H741   single        0.970 0.027     1.090
CDL   C75     C76   single        1.517 0.027     1.517
CDL   C75    H752   single        0.970 0.027     1.090
CDL   C75    H751   single        0.970 0.027     1.090
CDL   C76     C77   single        1.517 0.027     1.517
CDL   C76    H762   single        0.970 0.027     1.090
CDL   C76    H761   single        0.970 0.027     1.090
CDL   C77     C78   single        1.517 0.027     1.517
CDL   C77    H772   single        0.970 0.027     1.090
CDL   C77    H771   single        0.970 0.027     1.090
CDL   C78     C79   single        1.517 0.027     1.517
CDL   C78    H782   single        0.970 0.027     1.090
CDL   C78    H781   single        0.970 0.027     1.090
CDL   C79     C80   single        1.517 0.027     1.517
CDL   C79    H792   single        0.970 0.027     1.090
CDL   C79    H791   single        0.970 0.027     1.090
CDL   C80     C81   single        1.517 0.027     1.517
CDL   C80    H802   single        0.970 0.027     1.090
CDL   C80    H801   single        0.970 0.027     1.090
CDL   C81     C82   single        1.517 0.027     1.517
CDL   C81    H812   single        0.970 0.027     1.090
CDL   C81    H811   single        0.970 0.027     1.090
CDL   C82     C83   single        1.517 0.027     1.517
CDL   C82    H822   single        0.970 0.027     1.090
CDL   C82    H821   single        0.970 0.027     1.090
CDL   C83     C84   single        1.517 0.027     1.517
CDL   C83    H832   single        0.970 0.027     1.090
CDL   C83    H831   single        0.970 0.027     1.090
CDL   C84     C85   single        1.517 0.027     1.517
CDL   C84    H842   single        0.970 0.027     1.090
CDL   C84    H841   single        0.970 0.027     1.090
CDL   C85     C86   single        1.518 0.027     1.518
CDL   C85    H852   single        0.970 0.025     1.090
CDL   C85    H851   single        0.970 0.025     1.090
CDL   C86     C87   single        1.510 0.025     1.510
CDL   C86    H862   single        0.970 0.035     1.090
CDL   C86    H861   single        0.970 0.035     1.090
CDL   C87    H873   single        0.970 0.035     1.090
CDL   C87    H872   single        0.970 0.035     1.090
CDL   C87    H871   single        0.970 0.035     1.090
#
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
CDL   H1      C1      CB2         123.36 3.000
CDL   H1      C1      CA2         123.36 3.000
CDL   CB2     C1      CA2         113.28 3.064
CDL   H1      C1      O1          123.36 3.000
CDL   CB2     C1      O1          109.39 2.473
CDL   CA2     C1      O1          109.39 2.473
CDL  H1O1     O1      C1          109.51 3.000
CDL  HA21     CA2    HA22         109.46 3.000
CDL  HA21     CA2     OA2         109.15 3.000
CDL  HA22     CA2     OA2         109.17 3.000
CDL  HA21     CA2     C1          109.14 3.000
CDL  HA22     CA2     C1          109.16 3.000
CDL   OA2     CA2     C1          110.08 3.217
CDL   PA1     OA2     CA2         121.27 1.000
CDL   OA5     PA1     OA4         110.65 3.490
CDL   OA5     PA1     OA3         108.07 2.651
CDL   OA4     PA1     OA3         114.42 3.527
CDL   OA5     PA1     OA2         101.35 3.000
CDL   OA4     PA1     OA2         110.65 3.490
CDL   OA3     PA1     OA2         108.07 2.651
CDL   CA3     OA5     PA1         121.27 1.000
CDL  HA31     CA3    HA32         109.46 3.000
CDL  HA31     CA3     CA4         108.72 3.000
CDL  HA32     CA3     CA4         108.74 3.000
CDL  HA31     CA3     OA5         108.74 3.000
CDL  HA32     CA3     OA5         108.72 3.000
CDL   CA4     CA3     OA5         107.83 2.029
CDL   HA4     CA4     CA6         126.09 3.000
CDL   HA4     CA4     OA6         126.09 3.000
CDL   CA6     CA4     OA6         107.81 2.429
CDL   HA4     CA4     CA3         126.09 3.000
CDL   CA6     CA4     CA3         111.75 1.976
CDL   OA6     CA4     CA3         107.81 2.429
CDL   CA5     OA6     CA4         117.47 1.460
CDL   C11     CA5     OA7         125.25 1.978
CDL   C11     CA5     OA6         111.33 1.322
CDL   OA7     CA5     OA6         123.92 1.004
CDL  H111     C11    H112         109.47 3.000
CDL  H111     C11     C12         109.35 3.000
CDL  H112     C11     C12         109.38 3.000
CDL  H111     C11     CA5         109.40 3.000
CDL  H112     C11     CA5         109.38 3.000
CDL   C12     C11     CA5         113.12 2.166
CDL  H121     C12    H122         109.48 3.000
CDL  H121     C12     C13         108.39 3.000
CDL  H122     C12     C13         108.37 3.000
CDL  H121     C12     C11         108.39 3.000
CDL  H122     C12     C11         108.36 3.000
CDL   C13     C12     C11         112.89 2.033
CDL  H131     C13    H132         109.48 3.000
CDL  H131     C13     C14         108.20 3.000
CDL  H132     C13     C14         108.24 3.000
CDL  H131     C13     C12         108.25 3.000
CDL  H132     C13     C12         108.20 3.000
CDL   C14     C13     C12         114.18 2.607
CDL  H141     C14    H142         109.46 3.000
CDL  H141     C14     C15         108.40 3.000
CDL  H142     C14     C15         108.43 3.000
CDL  H141     C14     C13         108.41 3.000
CDL  H142     C14     C13         108.42 3.000
CDL   C15     C14     C13         114.18 2.607
CDL  H151     C15    H152         109.46 3.000
CDL  H151     C15     C16         108.32 3.000
CDL  H152     C15     C16         108.33 3.000
CDL  H151     C15     C14         108.30 3.000
CDL  H152     C15     C14         108.28 3.000
CDL   C16     C15     C14         114.18 2.607
CDL  H161     C16    H162         109.45 3.000
CDL  H161     C16     C17         108.16 3.000
CDL  H162     C16     C17         108.16 3.000
CDL  H161     C16     C15         108.16 3.000
CDL  H162     C16     C15         108.17 3.000
CDL   C17     C16     C15         114.18 2.607
CDL  H171     C17    H172         109.51 3.000
CDL  H171     C17     C18         108.36 3.000
CDL  H172     C17     C18         108.37 3.000
CDL  H171     C17     C16         108.39 3.000
CDL  H172     C17     C16         108.38 3.000
CDL   C18     C17     C16         114.18 2.607
CDL  H181     C18    H182         109.49 3.000
CDL  H181     C18     C19         107.95 3.000
CDL  H182     C18     C19         107.96 3.000
CDL  H181     C18     C17         107.95 3.000
CDL  H182     C18     C17         107.96 3.000
CDL   C19     C18     C17         114.18 2.607
CDL  H191     C19    H192         109.49 3.000
CDL  H191     C19     C20         107.37 3.000
CDL  H192     C19     C20         107.39 3.000
CDL  H191     C19     C18         107.38 3.000
CDL  H192     C19     C18         107.37 3.000
CDL   C20     C19     C18         114.18 2.607
CDL  H201     C20    H202         109.48 3.000
CDL  H201     C20     C21         106.90 3.000
CDL  H202     C20     C21         106.89 3.000
CDL  H201     C20     C19         106.87 3.000
CDL  H202     C20     C19         106.90 3.000
CDL   C21     C20     C19         114.18 2.607
CDL  H211     C21    H212         109.48 3.000
CDL  H211     C21     C22         107.37 3.000
CDL  H212     C21     C22         107.40 3.000
CDL  H211     C21     C20         107.38 3.000
CDL  H212     C21     C20         107.38 3.000
CDL   C22     C21     C20         114.18 2.607
CDL  H221     C22    H222         109.47 3.000
CDL  H221     C22     C23         107.73 3.000
CDL  H222     C22     C23         107.71 3.000
CDL  H221     C22     C21         107.69 3.000
CDL  H222     C22     C21         107.71 3.000
CDL   C23     C22     C21         114.18 2.607
CDL  H231     C23    H232         109.47 3.000
CDL  H231     C23     C24         108.33 3.000
CDL  H232     C23     C24         108.30 3.000
CDL  H231     C23     C22         108.29 3.000
CDL  H232     C23     C22         108.30 3.000
CDL   C24     C23     C22         114.18 2.607
CDL  H241     C24    H242         109.45 3.000
CDL  H241     C24     C25         107.81 3.000
CDL  H242     C24     C25         107.82 3.000
CDL  H241     C24     C23         107.83 3.000
CDL  H242     C24     C23         107.82 3.000
CDL   C25     C24     C23         114.18 2.607
CDL  H251     C25    H252         109.48 3.000
CDL  H251     C25     C26         107.64 3.000
CDL  H252     C25     C26         107.63 3.000
CDL  H251     C25     C24         107.63 3.000
CDL  H252     C25     C24         107.62 3.000
CDL   C26     C25     C24         114.23 2.964
CDL  H261     C26    H262         109.52 3.000
CDL  H261     C26     C27         108.14 3.000
CDL  H262     C26     C27         108.17 3.000
CDL  H261     C26     C25         108.18 3.000
CDL  H262     C26     C25         108.15 3.000
CDL   C27     C26     C25         113.24 2.906
CDL  H271     C27    H272         109.47 3.000
CDL  H271     C27    H273         109.44 3.000
CDL  H272     C27    H273         109.49 3.000
CDL  H271     C27     C26         109.46 3.000
CDL  H272     C27     C26         109.47 3.000
CDL  H273     C27     C26         109.49 3.000
CDL  HA61     CA6    HA62         109.46 3.000
CDL  HA61     CA6     OA8         108.23 3.000
CDL  HA62     CA6     OA8         108.28 3.000
CDL  HA61     CA6     CA4         108.26 3.000
CDL  HA62     CA6     CA4         108.22 3.000
CDL   OA8     CA6     CA4         108.44 2.420
CDL   CA7     OA8     CA6         116.87 1.647
CDL   C31     CA7     OA9         125.25 1.978
CDL   C31     CA7     OA8         111.64 1.646
CDL   OA9     CA7     OA8         123.94 1.213
CDL  H311     C31    H312         109.46 3.000
CDL  H311     C31     C32         107.89 3.000
CDL  H312     C31     C32         107.86 3.000
CDL  H311     C31     CA7         107.82 3.000
CDL  H312     C31     CA7         107.83 3.000
CDL   C32     C31     CA7         113.12 2.166
CDL  H321     C32    H322         109.48 3.000
CDL  H321     C32     C33         108.93 3.000
CDL  H322     C32     C33         108.94 3.000
CDL  H321     C32     C31         108.95 3.000
CDL  H322     C32     C31         108.93 3.000
CDL   C33     C32     C31         112.89 2.033
CDL  H331     C33    H332         109.46 3.000
CDL  H331     C33     C34         107.62 3.000
CDL  H332     C33     C34         107.61 3.000
CDL  H331     C33     C32         107.60 3.000
CDL  H332     C33     C32         107.61 3.000
CDL   C34     C33     C32         114.18 2.607
CDL  H341     C34    H342         109.49 3.000
CDL  H341     C34     C35         108.47 3.000
CDL  H342     C34     C35         108.42 3.000
CDL  H341     C34     C33         108.43 3.000
CDL  H342     C34     C33         108.46 3.000
CDL   C35     C34     C33         114.18 2.607
CDL  H351     C35    H352         109.46 3.000
CDL  H351     C35     C36         107.90 3.000
CDL  H352     C35     C36         107.90 3.000
CDL  H351     C35     C34         107.92 3.000
CDL  H352     C35     C34         107.90 3.000
CDL   C36     C35     C34         114.18 2.607
CDL  H361     C36    H362         109.47 3.000
CDL  H361     C36     C37         109.05 3.000
CDL  H362     C36     C37         109.06 3.000
CDL  H361     C36     C35         109.09 3.000
CDL  H362     C36     C35         109.09 3.000
CDL   C37     C36     C35         114.18 2.607
CDL  H371     C37    H372         109.47 3.000
CDL  H371     C37     C38         106.89 3.000
CDL  H372     C37     C38         106.90 3.000
CDL  H371     C37     C36         106.86 3.000
CDL  H372     C37     C36         106.88 3.000
CDL   C38     C37     C36         114.18 2.607
CDL  H381     C38    H382         109.48 3.000
CDL  H381     C38     C39         106.47 3.000
CDL  H382     C38     C39         106.49 3.000
CDL  H381     C38     C37         106.45 3.000
CDL  H382     C38     C37         106.47 3.000
CDL   C39     C38     C37         114.18 2.607
CDL  H391     C39    H392         109.47 3.000
CDL  H391     C39     C40         106.85 3.000
CDL  H392     C39     C40         106.88 3.000
CDL  H391     C39     C38         106.88 3.000
CDL  H392     C39     C38         106.84 3.000
CDL   C40     C39     C38         114.18 2.607
CDL  H401     C40    H402         109.49 3.000
CDL  H401     C40     C41         106.93 3.000
CDL  H402     C40     C41         106.91 3.000
CDL  H401     C40     C39         106.93 3.000
CDL  H402     C40     C39         106.96 3.000
CDL   C41     C40     C39         114.18 2.607
CDL  H411     C41    H412         109.47 3.000
CDL  H411     C41     C42         106.12 3.000
CDL  H412     C41     C42         106.12 3.000
CDL  H411     C41     C40         106.09 3.000
CDL  H412     C41     C40         106.13 3.000
CDL   C42     C41     C40         114.18 2.607
CDL  H421     C42    H422         109.45 3.000
CDL  H421     C42     C43         107.11 3.000
CDL  H422     C42     C43         107.10 3.000
CDL  H421     C42     C41         107.09 3.000
CDL  H422     C42     C41         107.09 3.000
CDL   C43     C42     C41         114.18 2.607
CDL  H431     C43    H432         109.48 3.000
CDL  H431     C43     C44         107.16 3.000
CDL  H432     C43     C44         107.17 3.000
CDL  H431     C43     C42         107.21 3.000
CDL  H432     C43     C42         107.18 3.000
CDL   C44     C43     C42         114.18 2.607
CDL  H441     C44    H442         109.45 3.000
CDL  H441     C44     C45         107.67 3.000
CDL  H442     C44     C45         107.67 3.000
CDL  H441     C44     C43         107.67 3.000
CDL  H442     C44     C43         107.65 3.000
CDL   C45     C44     C43         114.18 2.607
CDL  H451     C45    H452         109.48 3.000
CDL  H451     C45     C46         107.77 3.000
CDL  H452     C45     C46         107.77 3.000
CDL  H451     C45     C44         107.80 3.000
CDL  H452     C45     C44         107.79 3.000
CDL   C46     C45     C44         114.23 2.964
CDL  H461     C46    H462         109.51 3.000
CDL  H461     C46     C47         107.33 3.000
CDL  H462     C46     C47         107.33 3.000
CDL  H461     C46     C45         107.35 3.000
CDL  H462     C46     C45         107.34 3.000
CDL   C47     C46     C45         113.24 2.906
CDL  H471     C47    H472         109.45 3.000
CDL  H471     C47    H473         109.48 3.000
CDL  H472     C47    H473         109.46 3.000
CDL  H471     C47     C46         109.44 3.000
CDL  H472     C47     C46         109.49 3.000
CDL  H473     C47     C46         109.50 3.000
CDL  HB21     CB2    HB22         109.48 3.000
CDL  HB21     CB2     OB2         107.23 3.000
CDL  HB22     CB2     OB2         107.23 3.000
CDL  HB21     CB2     C1          107.22 3.000
CDL  HB22     CB2     C1          107.24 3.000
CDL   OB2     CB2     C1          110.08 3.217
CDL   PB2     OB2     CB2         121.27 1.000
CDL   OB5     PB2     OB4         110.65 3.490
CDL   OB5     PB2     OB3         108.07 2.651
CDL   OB4     PB2     OB3         114.42 3.527
CDL   OB5     PB2     OB2         101.95 3.000
CDL   OB4     PB2     OB2         110.65 3.490
CDL   OB3     PB2     OB2         108.07 2.651
CDL   CB3     OB5     PB2         121.27 1.000
CDL  HB31     CB3    HB32         109.49 3.000
CDL  HB31     CB3     CB4         109.37 3.000
CDL  HB32     CB3     CB4         109.37 3.000
CDL  HB31     CB3     OB5         109.42 3.000
CDL  HB32     CB3     OB5         109.38 3.000
CDL   CB4     CB3     OB5         107.83 2.029
CDL   HB4     CB4     CB6         126.09 3.000
CDL   HB4     CB4     OB6         126.09 3.000
CDL   CB6     CB4     OB6         107.81 2.429
CDL   HB4     CB4     CB3         126.09 3.000
CDL   CB6     CB4     CB3         111.75 1.976
CDL   OB6     CB4     CB3         107.81 2.429
CDL   CB5     OB6     CB4         117.47 1.460
CDL   C51     CB5     OB7         125.25 1.978
CDL   C51     CB5     OB6         111.33 1.322
CDL   OB7     CB5     OB6         123.92 1.004
CDL  H511     C51    H512         109.46 3.000
CDL  H511     C51     C52         110.52 3.000
CDL  H512     C51     C52         110.50 3.000
CDL  H511     C51     CB5         110.49 3.000
CDL  H512     C51     CB5         110.50 3.000
CDL   C52     C51     CB5         113.12 2.166
CDL  H521     C52    H522         109.49 3.000
CDL  H521     C52     C53         109.20 3.000
CDL  H522     C52     C53         109.22 3.000
CDL  H521     C52     C51         109.22 3.000
CDL  H522     C52     C51         109.22 3.000
CDL   C53     C52     C51         112.89 2.033
CDL  H531     C53    H532         109.47 3.000
CDL  H531     C53     C54         108.28 3.000
CDL  H532     C53     C54         108.27 3.000
CDL  H531     C53     C52         108.25 3.000
CDL  H532     C53     C52         108.26 3.000
CDL   C54     C53     C52         114.18 2.607
CDL  H541     C54    H542         109.43 3.000
CDL  H541     C54     C55         109.84 3.000
CDL  H542     C54     C55         109.82 3.000
CDL  H541     C54     C53         109.83 3.000
CDL  H542     C54     C53         109.84 3.000
CDL   C55     C54     C53         114.18 2.607
CDL  H551     C55    H552         109.48 3.000
CDL  H551     C55     C56         109.40 3.000
CDL  H552     C55     C56         109.43 3.000
CDL  H551     C55     C54         109.42 3.000
CDL  H552     C55     C54         109.39 3.000
CDL   C56     C55     C54         114.18 2.607
CDL  H561     C56    H562         109.47 3.000
CDL  H561     C56     C57         109.17 3.000
CDL  H562     C56     C57         109.22 3.000
CDL  H561     C56     C55         109.19 3.000
CDL  H562     C56     C55         109.17 3.000
CDL   C57     C56     C55         114.18 2.607
CDL  H571     C57    H572         109.43 3.000
CDL  H571     C57     C58         109.66 3.000
CDL  H572     C57     C58         109.69 3.000
CDL  H571     C57     C56         109.70 3.000
CDL  H572     C57     C56         109.68 3.000
CDL   C58     C57     C56         114.18 2.607
CDL  H581     C58    H582         109.46 3.000
CDL  H581     C58     C59         108.67 3.000
CDL  H582     C58     C59         108.64 3.000
CDL  H581     C58     C57         108.63 3.000
CDL  H582     C58     C57         108.64 3.000
CDL   C59     C58     C57         114.18 2.607
CDL  H591     C59    H592         109.50 3.000
CDL  H591     C59     C60         107.88 3.000
CDL  H592     C59     C60         107.88 3.000
CDL  H591     C59     C58         107.88 3.000
CDL  H592     C59     C58         107.86 3.000
CDL   C60     C59     C58         114.18 2.607
CDL  H601     C60    H602         109.48 3.000
CDL  H601     C60     C61         108.59 3.000
CDL  H602     C60     C61         108.62 3.000
CDL  H601     C60     C59         108.58 3.000
CDL  H602     C60     C59         108.58 3.000
CDL   C61     C60     C59         114.18 2.607
CDL  H611     C61    H612         109.49 3.000
CDL  H611     C61     C62         107.98 3.000
CDL  H612     C61     C62         107.97 3.000
CDL  H611     C61     C60         107.98 3.000
CDL  H612     C61     C60         107.98 3.000
CDL   C62     C61     C60         114.18 2.607
CDL  H621     C62    H622         109.47 3.000
CDL  H621     C62     C63         107.21 3.000
CDL  H622     C62     C63         107.18 3.000
CDL  H621     C62     C61         107.16 3.000
CDL  H622     C62     C61         107.22 3.000
CDL   C63     C62     C61         114.18 2.607
CDL  H631     C63    H632         109.46 3.000
CDL  H631     C63     C64         108.91 3.000
CDL  H632     C63     C64         108.87 3.000
CDL  H631     C63     C62         108.91 3.000
CDL  H632     C63     C62         108.90 3.000
CDL   C64     C63     C62         114.18 2.607
CDL  H641     C64    H642         109.48 3.000
CDL  H641     C64     C65         107.90 3.000
CDL  H642     C64     C65         107.89 3.000
CDL  H641     C64     C63         107.90 3.000
CDL  H642     C64     C63         107.92 3.000
CDL   C65     C64     C63         114.18 2.607
CDL  H651     C65    H652         109.47 3.000
CDL  H651     C65     C66         108.52 3.000
CDL  H652     C65     C66         108.51 3.000
CDL  H651     C65     C64         108.53 3.000
CDL  H652     C65     C64         108.51 3.000
CDL   C66     C65     C64         114.23 2.964
CDL  H661     C66    H662         109.48 3.000
CDL  H661     C66     C67         107.68 3.000
CDL  H662     C66     C67         107.71 3.000
CDL  H661     C66     C65         107.70 3.000
CDL  H662     C66     C65         107.69 3.000
CDL   C67     C66     C65         113.24 2.906
CDL  H671     C67    H672         109.47 3.000
CDL  H671     C67    H673         109.48 3.000
CDL  H672     C67    H673         109.45 3.000
CDL  H671     C67     C66         109.44 3.000
CDL  H672     C67     C66         109.47 3.000
CDL  H673     C67     C66         109.52 3.000
CDL  HB61     CB6    HB62         109.49 3.000
CDL  HB61     CB6     OB8         109.92 3.000
CDL  HB62     CB6     OB8         109.93 3.000
CDL  HB61     CB6     CB4         109.92 3.000
CDL  HB62     CB6     CB4         109.93 3.000
CDL   OB8     CB6     CB4         108.44 2.420
CDL   CB7     OB8     CB6         116.87 1.647
CDL   C71     CB7     OB9         125.25 1.978
CDL   C71     CB7     OB8         111.64 1.646
CDL   OB9     CB7     OB8         123.94 1.213
CDL  H711     C71    H712         109.48 3.000
CDL  H711     C71     C72         108.53 3.000
CDL  H712     C71     C72         108.51 3.000
CDL  H711     C71     CB7         108.51 3.000
CDL  H712     C71     CB7         108.50 3.000
CDL   C72     C71     CB7         113.12 2.166
CDL  H721     C72    H722         109.48 3.000
CDL  H721     C72     C73         108.42 3.000
CDL  H722     C72     C73         108.39 3.000
CDL  H721     C72     C71         108.40 3.000
CDL  H722     C72     C71         108.43 3.000
CDL   C73     C72     C71         112.89 2.033
CDL  H731     C73    H732         109.50 3.000
CDL  H731     C73     C74         108.14 3.000
CDL  H732     C73     C74         108.10 3.000
CDL  H731     C73     C72         108.11 3.000
CDL  H732     C73     C72         108.15 3.000
CDL   C74     C73     C72         114.18 2.607
CDL  H741     C74    H742         109.49 3.000
CDL  H741     C74     C75         108.12 3.000
CDL  H742     C74     C75         108.16 3.000
CDL  H741     C74     C73         108.14 3.000
CDL  H742     C74     C73         108.12 3.000
CDL   C75     C74     C73         114.18 2.607
CDL  H751     C75    H752         109.47 3.000
CDL  H751     C75     C76         108.45 3.000
CDL  H752     C75     C76         108.44 3.000
CDL  H751     C75     C74         108.42 3.000
CDL  H752     C75     C74         108.43 3.000
CDL   C76     C75     C74         114.18 2.607
CDL  H761     C76    H762         109.45 3.000
CDL  H761     C76     C77         107.22 3.000
CDL  H762     C76     C77         107.20 3.000
CDL  H761     C76     C75         107.20 3.000
CDL  H762     C76     C75         107.24 3.000
CDL   C77     C76     C75         114.18 2.607
CDL  H771     C77    H772         109.47 3.000
CDL  H771     C77     C78         110.04 3.000
CDL  H772     C77     C78         110.08 3.000
CDL  H771     C77     C76         110.08 3.000
CDL  H772     C77     C76         110.02 3.000
CDL   C78     C77     C76         114.18 2.607
CDL  H781     C78    H782         109.48 3.000
CDL  H781     C78     C79         105.82 3.000
CDL  H782     C78     C79         105.83 3.000
CDL  H781     C78     C77         105.83 3.000
CDL  H782     C78     C77         105.81 3.000
CDL   C79     C78     C77         114.18 2.607
CDL  H791     C79    H792         109.50 3.000
CDL  H791     C79     C80         106.49 3.000
CDL  H792     C79     C80         106.50 3.000
CDL  H791     C79     C78         106.53 3.000
CDL  H792     C79     C78         106.53 3.000
CDL   C80     C79     C78         114.18 2.607
CDL  H801     C80    H802         109.47 3.000
CDL  H801     C80     C81         107.24 3.000
CDL  H802     C80     C81         107.23 3.000
CDL  H801     C80     C79         107.25 3.000
CDL  H802     C80     C79         107.26 3.000
CDL   C81     C80     C79         114.18 2.607
CDL  H811     C81    H812         109.51 3.000
CDL  H811     C81     C82         105.95 3.000
CDL  H812     C81     C82         105.92 3.000
CDL  H811     C81     C80         105.93 3.000
CDL  H812     C81     C80         105.97 3.000
CDL   C82     C81     C80         114.18 2.607
CDL  H821     C82    H822         109.47 3.000
CDL  H821     C82     C83         105.94 3.000
CDL  H822     C82     C83         105.97 3.000
CDL  H821     C82     C81         105.97 3.000
CDL  H822     C82     C81         105.92 3.000
CDL   C83     C82     C81         114.18 2.607
CDL  H831     C83    H832         109.48 3.000
CDL  H831     C83     C84         109.13 3.000
CDL  H832     C83     C84         109.16 3.000
CDL  H831     C83     C82         109.17 3.000
CDL  H832     C83     C82         109.15 3.000
CDL   C84     C83     C82         114.18 2.607
CDL  H841     C84    H842         109.43 3.000
CDL  H841     C84     C85         107.85 3.000
CDL  H842     C84     C85         107.83 3.000
CDL  H841     C84     C83         107.84 3.000
CDL  H842     C84     C83         107.86 3.000
CDL   C85     C84     C83         114.18 2.607
CDL  H851     C85    H852         109.46 3.000
CDL  H851     C85     C86         107.98 3.000
CDL  H852     C85     C86         108.01 3.000
CDL  H851     C85     C84         107.98 3.000
CDL  H852     C85     C84         108.01 3.000
CDL   C86     C85     C84         114.23 2.964
CDL  H861     C86    H862         109.48 3.000
CDL  H861     C86     C87         107.15 3.000
CDL  H862     C86     C87         107.13 3.000
CDL  H861     C86     C85         107.14 3.000
CDL  H862     C86     C85         107.15 3.000
CDL   C87     C86     C85         113.24 2.906
CDL  H871     C87    H872         109.46 3.000
CDL  H871     C87    H873         109.50 3.000
CDL  H872     C87    H873         109.45 3.000
CDL  H871     C87     C86         109.47 3.000
CDL  H872     C87     C86         109.47 3.000
CDL  H873     C87     C86         109.47 3.000
#
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
CDL Var_01         OA2     CA2     C1      O1         -164.49  30.0 3
CDL Var_02         OB2     CB2     C1      O1         -121.39  30.0 3
CDL Var_03         OA3     PA1     OA2     CA2           2.86  30.0 3
CDL Var_04         CA4     CA3     OA5     PA1         -85.37  30.0 3
CDL Var_05         OA7     CA5     OA6     CA4         -71.67  30.0 3
CDL Var_06         C12     C11     CA5     OA6         -92.35  30.0 3
CDL Var_07         C13     C12     C11     CA5          80.73  30.0 3
CDL Var_08         C14     C13     C12     C11         114.67  30.0 3
CDL Var_09         C15     C14     C13     C12        -134.60  30.0 3
CDL Var_10         C16     C15     C14     C13        -144.51  30.0 3
CDL Var_11         C17     C16     C15     C14         -38.54  30.0 3
CDL Var_12         C18     C17     C16     C15         152.55  30.0 3
CDL Var_13         C19     C18     C17     C16          93.93  30.0 3
CDL Var_14         C20     C19     C18     C17          -0.01  30.0 3
CDL Var_15         C21     C20     C19     C18          93.47  30.0 3
CDL Var_16         C22     C21     C20     C19          95.00  30.0 3
CDL Var_17         C23     C22     C21     C20           0.41  30.0 3
CDL Var_18         C24     C23     C22     C21        -171.75  30.0 3
CDL Var_19         C25     C24     C23     C22        -164.07  30.0 3
CDL Var_20         C26     C25     C24     C23         -23.66  30.0 3
CDL Var_21         C27     C26     C25     C24         155.98  30.0 3
CDL Var_22         OA9     CA7     OA8     CA6         -12.68  30.0 3
CDL Var_23         C32     C31     CA7     OA8          99.94  30.0 3
CDL Var_24         C33     C32     C31     CA7        -176.89  30.0 3
CDL Var_25         C34     C33     C32     C31         162.02  30.0 3
CDL Var_26         C35     C34     C33     C32        -136.39  30.0 3
CDL Var_27         C36     C35     C34     C33        -156.96  30.0 3
CDL Var_28         C37     C36     C35     C34         141.46  30.0 3
CDL Var_29         C38     C37     C36     C35        -174.06  30.0 3
CDL Var_30         C39     C38     C37     C36          89.29  30.0 3
CDL Var_31         C40     C39     C38     C37          -2.38  30.0 3
CDL Var_32         C41     C40     C39     C38        -141.42  30.0 3
CDL Var_33         C42     C41     C40     C39         148.93  30.0 3
CDL Var_34         C43     C42     C41     C40           0.07  30.0 3
CDL Var_35         C44     C43     C42     C41          72.42  30.0 3
CDL Var_36         C45     C44     C43     C42        -143.65  30.0 3
CDL Var_37         C46     C45     C44     C43         155.73  30.0 3
CDL Var_38         C47     C46     C45     C44        -107.80  30.0 3
CDL Var_39         OB3     PB2     OB2     CB2        -122.38  30.0 3
CDL Var_40         CB4     CB3     OB5     PB2         152.79  30.0 3
CDL Var_41         OB7     CB5     OB6     CB4         -44.66  30.0 3
CDL Var_42         C52     C51     CB5     OB6         -97.22  30.0 3
CDL Var_43         C53     C52     C51     CB5        -177.34  30.0 3
CDL Var_44         C54     C53     C52     C51        -101.49  30.0 3
CDL Var_45         C55     C54     C53     C52        -151.37  30.0 3
CDL Var_46         C56     C55     C54     C53          67.24  30.0 3
CDL Var_47         C57     C56     C55     C54        -153.08  30.0 3
CDL Var_48         C58     C57     C56     C55         -95.62  30.0 3
CDL Var_49         C59     C58     C57     C56        -157.90  30.0 3
CDL Var_50         C60     C59     C58     C57          -0.26  30.0 3
CDL Var_51         C61     C60     C59     C58         179.22  30.0 3
CDL Var_52         C62     C61     C60     C59        -123.26  30.0 3
CDL Var_53         C63     C62     C61     C60           0.64  30.0 3
CDL Var_54         C64     C63     C62     C61         126.79  30.0 3
CDL Var_55         C65     C64     C63     C62         -25.27  30.0 3
CDL Var_56         C66     C65     C64     C63         127.24  30.0 3
CDL Var_57         C67     C66     C65     C64         -73.20  30.0 3
CDL Var_58         OB9     CB7     OB8     CB6          -7.22  30.0 3
CDL Var_59         C72     C71     CB7     OB8        -155.55  30.0 3
CDL Var_60         C73     C72     C71     CB7        -112.45  30.0 3
CDL Var_61         C74     C73     C72     C71        -130.54  30.0 3
CDL Var_62         C75     C74     C73     C72        -103.57  30.0 3
CDL Var_63         C76     C75     C74     C73        -102.40  30.0 3
CDL Var_64         C77     C76     C75     C74        -101.78  30.0 3
CDL Var_65         C78     C77     C76     C75         120.33  30.0 3
CDL Var_66         C79     C78     C77     C76         156.05  30.0 3
CDL Var_67         C80     C79     C78     C77           0.78  30.0 3
CDL Var_68         C81     C80     C79     C78         -87.73  30.0 3
CDL Var_69         C82     C81     C80     C79         -68.95  30.0 3
CDL Var_70         C83     C82     C81     C80           0.37  30.0 3
CDL Var_71         C84     C83     C82     C81         173.50  30.0 3
CDL Var_72         C85     C84     C83     C82          85.25  30.0 3
CDL Var_73         C86     C85     C84     C83          74.24  30.0 3
CDL Var_74         C87     C86     C85     C84        -115.61  30.0 3
CDL Var_75        H273     C27     C26     C25         180.00  30.0 3
CDL Var_76        HA62     CA6     OA8     CA7          66.33  30.0 1
CDL Var_77        H473     C47     C46     C45        -179.99  30.0 3
CDL Var_78        H673     C67     C66     C65         179.99  30.0 3
CDL Var_79        HB62     CB6     OB8     CB7         123.25  30.0 2
CDL Var_80        H873     C87     C86     C85        -180.00  30.0 3
#
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
CDL chir_01   CA4     CA3     OA6     CA6   positiv
CDL chir_02   CB4     CB3     OB6     CB6   positiv
#
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
CDL plan-1    OA6 0.020
CDL plan-1    CA5 0.020
CDL plan-1    OA7 0.020
CDL plan-1    C11 0.020
CDL plan-2    OA8 0.020
CDL plan-2    CA7 0.020
CDL plan-2    OA9 0.020
CDL plan-2    C31 0.020
CDL plan-3    OB6 0.020
CDL plan-3    CB5 0.020
CDL plan-3    OB7 0.020
CDL plan-3    C51 0.020
CDL plan-4    OB8 0.020
CDL plan-4    CB7 0.020
CDL plan-4    OB9 0.020
CDL plan-4    C71 0.020
