# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 05:16:31 2020
#   Inital geometry file: a 362 line input string
#   Ligand name: N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(pyridin-4-ylcarbamoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2ccncc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
#
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
 1LA  1LA  N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(pyridin-4-ylcarbamoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide  ligand  172  69  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1LA
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
 1LA  CAZ   C  CH3   0  -0.663   25.2591   -8.4092  -0.5644
 1LA  CAY   C  CH2   0  -0.419   24.2337   -7.5861   0.2028
 1LA  CAX   C  CH2   0  -0.407   22.9611   -7.3349  -0.5972
 1LA  CAW   C  CH2   0  -0.412   21.9254   -6.5111   0.1570
 1LA  CAV   C  CH2   0  -0.412   20.6546   -6.2609  -0.6455
 1LA  CAU   C  CH2   0  -0.412   19.6182   -5.4382   0.1092
 1LA  CAT   C  CH2   0  -0.412   18.3451   -5.1909  -0.6905
 1LA  CAS   C  CH2   0  -0.412   17.3095   -4.3700   0.0670
 1LA  CAR   C  CH2   0  -0.412   16.0327   -4.1257  -0.7277
 1LA  CAQ   C  CH2   0  -0.412   14.9986   -3.3073   0.0346
 1LA  CAP   C  CH2   0  -0.412   13.7165   -3.0670  -0.7528
 1LA  CAO   C  CH2   0  -0.412   12.6844   -2.2527   0.0163
 1LA  CAN   C  CH2   0  -0.412   11.3950   -2.0184  -0.7609
 1LA  CAM   C  CH2   0  -0.412   10.3645   -1.2122   0.0188
 1LA  CAL   C  CH2   0  -0.412    9.0647   -0.9876  -0.7441
 1LA  CAK   C  CH2   0  -0.412    8.0329   -0.2007   0.0532
 1LA  CAJ   C  CH2   0  -0.412    6.7188    0.0084  -0.6892
 1LA  CAI   C  CH2   0  -0.412    5.6770    0.7473   0.1406
 1LA  CAH   C  CH2   0  -0.412    4.3471    0.9387  -0.5781
 1LA  CAG   C  CH2   0  -0.413    3.2797    1.5766   0.3026
 1LA  CAF   C  CH2   0  -0.412    1.9435    1.7638  -0.4050
 1LA  CAE   C  CH2   0  -0.412    0.8411    2.2757   0.5146
 1LA  CAD   C  CH2   0  -0.414   -0.4837    2.4843  -0.2070
 1LA  CAC   C  CH2   0  -0.417   -1.6065    2.9326   0.7202
 1LA  CAB   C  CH2   0  -0.591   -2.8894    3.2076  -0.0512
 1LA  CAA   C  C     0   0.605   -4.0623    3.6314   0.8052
 1LA  OAA   O  O     0  -0.520   -3.9255    4.2834   1.8425
 1LA  N2    N  NH1   0  -0.643   -5.2574    3.2700   0.3287
 1LA  C2    C  CH1   0  -0.151   -6.5260    3.5885   0.9539
 1LA  C3    C  CH1   0   0.024   -7.6453    2.6478   0.4554
 1LA  O3    O  OH1   0  -0.657   -8.8209    2.9355   1.1735
 1LA  C4    C  CH1   0  -0.006   -7.2753    1.1487   0.5089
 1LA  O4    O  OH1   0  -0.665   -6.3143    0.8494  -0.4948
 1LA  C5    C  CH2   0  -0.453   -8.4948    0.2433   0.3701
 1LA  C6    C  CH2   0  -0.412   -8.1671   -1.2415   0.4838
 1LA  C7    C  CH2   0  -0.414   -9.3891   -2.1216   0.2494
 1LA  C8    C  CH2   0  -0.412   -9.1147   -3.6036   0.4676
 1LA  C9    C  CH2   0  -0.412  -10.3208   -4.4867   0.1718
 1LA  C10   C  CH2   0  -0.412  -10.0706   -5.9631   0.4495
 1LA  C11   C  CH2   0  -0.412  -11.2676   -6.8483   0.1251
 1LA  C12   C  CH2   0  -0.412  -11.0280   -8.3215   0.4286
 1LA  C13   C  CH2   0  -0.412  -12.2200   -9.2085   0.0912
 1LA  C14   C  CH2   0  -0.411  -11.9841  -10.6801   0.4056
 1LA  C15   C  CH2   0  -0.411  -13.1733  -11.5689   0.0630
 1LA  C16   C  CH2   0  -0.406  -12.9372  -13.0394   0.3816
 1LA  C17   C  CH2   0  -0.418  -14.1245  -13.9313   0.0393
 1LA  C18   C  CH3   0  -0.663  -13.8740  -15.3978   0.3617
 1LA  C1    C  CH2   0  -0.154   -6.8866    5.0518   0.7352
 1LA  O1A   O  O2    0  -0.490   -7.0866    5.2682  -0.6475
 1LA  C1A   C  CH1   0   0.258   -7.1252    6.6042  -1.0159
 1LA  O6A   O  O2    0  -0.500   -5.8701    7.2185  -0.8985
 1LA  C2A   C  CH1   0  -0.019   -7.6249    6.7143  -2.4609
 1LA  O2A   O  OH1   0  -0.668   -8.8335    6.0256  -2.6644
 1LA  C3A   C  CH1   0   0.003   -6.5895    6.1557  -3.4308
 1LA  O3A   O  OH1   0  -0.676   -6.9596    6.3733  -4.7706
 1LA  C4A   C  CH1   0  -0.000   -5.2392    6.8358  -3.2048
 1LA  O4A   O  OH1   0  -0.672   -5.2707    8.2065  -3.5116
 1LA  C5M   C  CH1   0  -0.028   -4.8732    6.6679  -1.7407
 1LA  C6A   C  CH2   0  -0.179   -3.5625    7.3198  -1.3637
 1LA  OAZ   O  O2    0  -0.479   -3.2396    6.7863  -0.0815
 1LA  CCI   C  C     0   0.748   -2.1212    7.1733   0.5219
 1LA  OCK   O  O     0  -0.485   -1.3742    8.0265   0.1039
 1LA  NCJ   N  NH1   0  -0.804   -1.9768    6.4469   1.6663
 1LA  CCU   C  CR6   0   0.461   -0.9400    6.4988   2.5775
 1LA  CCL   C  CR16  0  -0.417   -0.9466    5.5546   3.6097
 1LA  CCQ   C  CR16  0  -0.064    0.0700    5.5688   4.5431
 1LA  N     N  N     0  -0.422    1.0783    6.4364   4.5326
 1LA  CCS   C  CR16  0  -0.070    1.0751    7.3304   3.5514
 1LA  CCT   C  CR16  0  -0.382    0.1120    7.4161   2.5587
 1LA  H1    H  HCH3  0   0.216   24.8574   -9.3888  -0.8301
 1LA  H2    H  HCH3  0   0.216   25.5467   -7.9109  -1.4921
 1LA  H3    H  HCH3  0   0.226   26.1662   -8.5703   0.0192
 1LA  H4    H  HCH2  0   0.210   23.9781   -8.0952   1.1374
 1LA  H5    H  HCH2  0   0.210   24.6741   -6.6268   0.4922
 1LA  H6    H  HCH2  0   0.205   23.2174   -6.8264  -1.5335
 1LA  H7    H  HCH2  0   0.206   22.5203   -8.2955  -0.8875
 1LA  H8    H  HCH2  0   0.206   21.6690   -7.0199   1.0930
 1LA  H9    H  HCH2  0   0.206   22.3666   -5.5508   0.4474
 1LA  H10   H  HCH2  0   0.206   20.9108   -5.7514  -1.5811
 1LA  H11   H  HCH2  0   0.206   20.2140   -7.2212  -0.9364
 1LA  H12   H  HCH2  0   0.206   19.3643   -5.9467   1.0461
 1LA  H13   H  HCH2  0   0.206   20.0581   -4.4770   0.3981
 1LA  H14   H  HCH2  0   0.206   18.5980   -4.6815  -1.6271
 1LA  H15   H  HCH2  0   0.206   17.9056   -6.1522  -0.9798
 1LA  H16   H  HCH2  0   0.206   17.0600   -4.8785   1.0050
 1LA  H17   H  HCH2  0   0.206   17.7484   -3.4077   0.3540
 1LA  H18   H  HCH2  0   0.206   16.2806   -3.6156  -1.6653
 1LA  H19   H  HCH2  0   0.206   15.5942   -5.0880  -1.0152
 1LA  H20   H  HCH2  0   0.206   14.7555   -3.8159   0.9742
 1LA  H21   H  HCH2  0   0.206   15.4363   -2.3436   0.3188
 1LA  H22   H  HCH2  0   0.206   13.9572   -2.5560  -1.6917
 1LA  H23   H  HCH2  0   0.206   13.2795   -4.0308  -1.0379
 1LA  H24   H  HCH2  0   0.206   12.4503   -2.7620   0.9580
 1LA  H25   H  HCH2  0   0.206   13.1200   -1.2871   0.2972
 1LA  H26   H  HCH2  0   0.206   11.6255   -1.5045  -1.7008
 1LA  H27   H  HCH2  0   0.206   10.9614   -2.9843  -1.0441
 1LA  H28   H  HCH2  0   0.206   10.1435   -1.7242   0.9622
 1LA  H29   H  HCH2  0   0.206   10.7954   -0.2437   0.2966
 1LA  H30   H  HCH2  0   0.206    9.2796   -0.4649  -1.6829
 1LA  H31   H  HCH2  0   0.206    8.6397   -1.9566  -1.0294
 1LA  H32   H  HCH2  0   0.205    7.8321   -0.7222   0.9960
 1LA  H33   H  HCH2  0   0.207    8.4529    0.7722   0.3324
 1LA  H34   H  HCH2  0   0.206    6.9080    0.5569  -1.6187
 1LA  H35   H  HCH2  0   0.206    6.3147   -0.9647  -0.9907
 1LA  H36   H  HCH2  0   0.205    5.5036    0.1945   1.0711
 1LA  H37   H  HCH2  0   0.207    6.0739    1.7232   0.4416
 1LA  H38   H  HCH2  0   0.207    4.4989    1.5485  -1.4754
 1LA  H39   H  HCH2  0   0.205    3.9845   -0.0333  -0.9315
 1LA  H40   H  HCH2  0   0.205    3.1327    0.9522   1.1909
 1LA  H41   H  HCH2  0   0.208    3.6373    2.5446   0.6705
 1LA  H42   H  HCH2  0   0.208    2.0677    2.4549  -1.2457
 1LA  H43   H  HCH2  0   0.206    1.6289    0.8091  -0.8412
 1LA  H44   H  HCH2  0   0.209    0.7020    1.5657   1.3370
 1LA  H45   H  HCH2  0   0.207    1.1556    3.2183   0.9760
 1LA  H46   H  HCH2  0   0.212   -0.3506    3.2280  -1.0002
 1LA  H47   H  HCH2  0   0.213   -0.7763    1.5550  -0.7075
 1LA  H48   H  HCH2  0   0.227   -1.7820    2.1659   1.4804
 1LA  H49   H  HCH2  0   0.221   -1.2889    3.8300   1.2538
 1LA  H50   H  HCH2  0   0.266   -2.7164    4.0097  -0.7772
 1LA  H51   H  HCH2  0   0.252   -3.1600    2.3290  -0.6428
 1LA  H52   H  HNH1  0   0.404   -5.2794    2.6330  -0.4525
 1LA  H53   H  HCH1  0   0.259   -6.4245    3.4400   2.0362
 1LA  H54   H  HCH1  0   0.242   -7.8759    2.8866  -0.5884
 1LA  H55   H  HOH1  0   0.448   -8.6815    2.7180   2.1023
 1LA  H56   H  HCH1  0   0.231   -6.7821    0.9342   1.4653
 1LA  H57   H  HOH1  0   0.451   -6.7709    0.8042  -1.3431
 1LA  H58   H  HCH2  0   0.233   -9.2315    0.4944   1.1349
 1LA  H59   H  HCH2  0   0.217   -8.9788    0.4478  -0.5937
 1LA  H60   H  HCH2  0   0.214   -7.3846   -1.5188  -0.2277
 1LA  H61   H  HCH2  0   0.211   -7.7603   -1.4429   1.4809
 1LA  H62   H  HCH2  0   0.207  -10.2023   -1.8047   0.9122
 1LA  H63   H  HCH2  0   0.209   -9.7542   -1.9647  -0.7715
 1LA  H64   H  HCH2  0   0.207   -8.2734   -3.9173  -0.1606
 1LA  H65   H  HCH2  0   0.207   -8.7932   -3.7621   1.5030
 1LA  H66   H  HCH2  0   0.206  -11.1753   -4.1462   0.7677
 1LA  H67   H  HCH2  0   0.206  -10.6144   -4.3581  -0.8759
 1LA  H68   H  HCH2  0   0.206   -9.2029   -6.3014  -0.1282
 1LA  H69   H  HCH2  0   0.206   -9.7990   -6.0915   1.5033
 1LA  H70   H  HCH2  0   0.206  -12.1405   -6.4991   0.6884
 1LA  H71   H  HCH2  0   0.206  -11.5269   -6.7331  -0.9333
 1LA  H72   H  HCH2  0   0.206  -10.1492   -8.6692  -0.1264
 1LA  H73   H  HCH2  0   0.206  -10.7787   -8.4366   1.4894
 1LA  H74   H  HCH2  0   0.206  -13.1009   -8.8566   0.6400
 1LA  H75   H  HCH2  0   0.206  -12.4641   -9.0992  -0.9715
 1LA  H76   H  HCH2  0   0.206  -11.1006  -11.0312  -0.1397
 1LA  H77   H  HCH2  0   0.206  -11.7440  -10.7893   1.4692
 1LA  H78   H  HCH2  0   0.206  -14.0576  -11.2166   0.6062
 1LA  H79   H  HCH2  0   0.206  -13.4115  -11.4620  -1.0012
 1LA  H80   H  HCH2  0   0.205  -12.0526  -13.3918  -0.1610
 1LA  H81   H  HCH2  0   0.205  -12.6993  -13.1465   1.4460
 1LA  H82   H  HCH2  0   0.210  -15.0082  -13.5806   0.5818
 1LA  H83   H  HCH2  0   0.210  -14.3615  -13.8250  -1.0240
 1LA  H84   H  HCH3  0   0.225  -14.7352  -16.0184   0.1113
 1LA  H85   H  HCH3  0   0.216  -13.0175  -15.7817  -0.1959
 1LA  H86   H  HCH3  0   0.215  -13.6624  -15.5370   1.4236
 1LA  H87   H  HCH2  0   0.225   -7.7923    5.3042   1.2981
 1LA  H88   H  HCH2  0   0.236   -6.0770    5.6755   1.1228
 1LA  H89   H  HCH1  0   0.229   -7.7847    7.1761  -0.3478
 1LA  H90   H  HCH1  0   0.231   -7.7448    7.7849  -2.6701
 1LA  H91   H  HOH1  0   0.460   -9.5616    6.5906  -2.3895
 1LA  H92   H  HCH1  0   0.220   -6.4575    5.0818  -3.2303
 1LA  H93   H  HOH1  0   0.454   -7.8722    6.0862  -4.8842
 1LA  H94   H  HCH1  0   0.238   -4.4814    6.3106  -3.8055
 1LA  H95   H  HOH1  0   0.453   -5.6073    8.3063  -4.4085
 1LA  H96   H  HCH1  0   0.244   -4.7673    5.5886  -1.5649
 1LA  H97   H  HCH2  0   0.249   -2.7885    7.0589  -2.0900
 1LA  H98   H  HCH2  0   0.251   -3.6502    8.4069  -1.3229
 1LA  H99   H  HNH1  0   0.446   -2.6721    5.7097   1.8132
 1LA  H100  H  HCR6  0   0.278   -1.7328    4.8138   3.6818
 1LA  H101  H  HCR6  0   0.264    0.0665    4.8357   5.3420
 1LA  H102  H  HCR6  0   0.263    1.8960    8.0391   3.5420
 1LA  H103  H  HCR6  0   0.286    0.1993    8.1811   1.8057

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
 1LA  CCS  CCT   aromatic  1.386  0.020  1.386
 1LA  CCS  N     aromatic  1.327  0.020  1.327
 1LA  CCT  CCU   aromatic  1.396  0.020  1.396
 1LA  N    CCQ   aromatic  1.330  0.020  1.330
 1LA  CAS  CAR   single    1.524  0.020  1.524
 1LA  CAS  CAT   single    1.523  0.020  1.523
 1LA  CAQ  CAR   single    1.523  0.020  1.523
 1LA  CAQ  CAP   single    1.524  0.020  1.524
 1LA  CCU  NCJ   single    1.381  0.020  1.381
 1LA  CCU  CCL   aromatic  1.399  0.020  1.399
 1LA  NCJ  CCI   single    1.363  0.020  1.363
 1LA  CCQ  CCL   aromatic  1.380  0.020  1.380
 1LA  CAT  CAU   single    1.524  0.020  1.524
 1LA  CAU  CAV   single    1.523  0.020  1.523
 1LA  CAP  CAO   single    1.523  0.020  1.523
 1LA  CAO  CAN   single    1.524  0.020  1.524
 1LA  CCI  OAZ   single    1.328  0.020  1.328
 1LA  CCI  OCK   double    1.209  0.020  1.209
 1LA  OAZ  C6A   single    1.426  0.020  1.426
 1LA  CAV  CAW   single    1.524  0.020  1.524
 1LA  CAN  CAM   single    1.523  0.020  1.523
 1LA  C6A  C5M   single    1.512  0.020  1.512
 1LA  CAW  CAX   single    1.523  0.020  1.523
 1LA  CAM  CAL   single    1.524  0.020  1.524
 1LA  O6A  C5M   single    1.416  0.020  1.416
 1LA  O6A  C1A   single    1.402  0.020  1.402
 1LA  CAX  CAY   single    1.524  0.020  1.524
 1LA  C5M  C4A   single    1.518  0.020  1.518
 1LA  O4A  C4A   single    1.405  0.020  1.405
 1LA  OAA  CAA   double    1.233  0.020  1.233
 1LA  CAL  CAK   single    1.523  0.020  1.523
 1LA  C4A  C3A   single    1.529  0.020  1.529
 1LA  C1A  O1A   single    1.386  0.020  1.386
 1LA  C1A  C2A   single    1.533  0.020  1.533
 1LA  C1   O1A   single    1.414  0.020  1.414
 1LA  C1   C2    single    1.523  0.020  1.523
 1LA  CAA  CAB   single    1.513  0.020  1.513
 1LA  CAA  N2    single    1.336  0.020  1.336
 1LA  CAC  CAB   single    1.522  0.020  1.522
 1LA  CAC  CAD   single    1.524  0.020  1.524
 1LA  CAY  CAZ   single    1.522  0.020  1.522
 1LA  C2A  C3A   single    1.525  0.020  1.525
 1LA  C2A  O2A   single    1.406  0.020  1.406
 1LA  CAK  CAJ   single    1.524  0.020  1.524
 1LA  CAJ  CAI   single    1.523  0.020  1.523
 1LA  C3A  O3A   single    1.407  0.020  1.407
 1LA  C2   N2    single    1.450  0.020  1.450
 1LA  C2   C3    single    1.545  0.020  1.545
 1LA  CAE  CAD   single    1.523  0.020  1.523
 1LA  CAE  CAF   single    1.524  0.020  1.524
 1LA  CAH  CAI   single    1.524  0.020  1.524
 1LA  CAH  CAG   single    1.524  0.020  1.524
 1LA  O3   C3    single    1.407  0.020  1.407
 1LA  CAF  CAG   single    1.523  0.020  1.523
 1LA  C3   C4    single    1.545  0.020  1.545
 1LA  C5   C4    single    1.525  0.020  1.525
 1LA  C5   C6    single    1.525  0.020  1.525
 1LA  C4   O4    single    1.421  0.020  1.421
 1LA  C6   C7    single    1.524  0.020  1.524
 1LA  C7   C8    single    1.523  0.020  1.523
 1LA  C8   C9    single    1.524  0.020  1.524
 1LA  C9   C10   single    1.523  0.020  1.523
 1LA  C10  C11   single    1.524  0.020  1.524
 1LA  C11  C12   single    1.523  0.020  1.523
 1LA  C12  C13   single    1.524  0.020  1.524
 1LA  C14  C13   single    1.523  0.020  1.523
 1LA  C14  C15   single    1.524  0.020  1.524
 1LA  C16  C17   single    1.524  0.020  1.524
 1LA  C16  C15   single    1.523  0.020  1.523
 1LA  C17  C18   single    1.522  0.020  1.522
 1LA  CAZ  H1    single    0.970  0.020  1.090
 1LA  CAZ  H2    single    0.970  0.020  1.090
 1LA  CAZ  H3    single    0.970  0.020  1.090
 1LA  CAY  H4    single    0.970  0.020  1.090
 1LA  CAY  H5    single    0.970  0.020  1.090
 1LA  CAX  H6    single    0.970  0.020  1.090
 1LA  CAX  H7    single    0.970  0.020  1.090
 1LA  CAW  H8    single    0.970  0.020  1.090
 1LA  CAW  H9    single    0.970  0.020  1.090
 1LA  CAV  H10   single    0.970  0.020  1.090
 1LA  CAV  H11   single    0.970  0.020  1.090
 1LA  CAU  H12   single    0.970  0.020  1.090
 1LA  CAU  H13   single    0.970  0.020  1.090
 1LA  CAT  H14   single    0.970  0.020  1.090
 1LA  CAT  H15   single    0.970  0.020  1.090
 1LA  CAS  H16   single    0.970  0.020  1.090
 1LA  CAS  H17   single    0.970  0.020  1.090
 1LA  CAR  H18   single    0.970  0.020  1.090
 1LA  CAR  H19   single    0.970  0.020  1.090
 1LA  CAQ  H20   single    0.970  0.020  1.090
 1LA  CAQ  H21   single    0.970  0.020  1.090
 1LA  CAP  H22   single    0.970  0.020  1.090
 1LA  CAP  H23   single    0.970  0.020  1.090
 1LA  CAO  H24   single    0.970  0.020  1.090
 1LA  CAO  H25   single    0.970  0.020  1.090
 1LA  CAN  H26   single    0.970  0.020  1.090
 1LA  CAN  H27   single    0.970  0.020  1.090
 1LA  CAM  H28   single    0.970  0.020  1.090
 1LA  CAM  H29   single    0.970  0.020  1.090
 1LA  CAL  H30   single    0.970  0.020  1.090
 1LA  CAL  H31   single    0.970  0.020  1.090
 1LA  CAK  H32   single    0.970  0.020  1.090
 1LA  CAK  H33   single    0.970  0.020  1.090
 1LA  CAJ  H34   single    0.970  0.020  1.090
 1LA  CAJ  H35   single    0.970  0.020  1.090
 1LA  CAI  H36   single    0.970  0.020  1.090
 1LA  CAI  H37   single    0.970  0.020  1.090
 1LA  CAH  H38   single    0.970  0.020  1.090
 1LA  CAH  H39   single    0.970  0.020  1.090
 1LA  CAG  H40   single    0.970  0.020  1.090
 1LA  CAG  H41   single    0.970  0.020  1.090
 1LA  CAF  H42   single    0.970  0.020  1.090
 1LA  CAF  H43   single    0.970  0.020  1.090
 1LA  CAE  H44   single    0.970  0.020  1.090
 1LA  CAE  H45   single    0.970  0.020  1.090
 1LA  CAD  H46   single    0.970  0.020  1.090
 1LA  CAD  H47   single    0.970  0.020  1.090
 1LA  CAC  H48   single    0.970  0.020  1.090
 1LA  CAC  H49   single    0.970  0.020  1.090
 1LA  CAB  H50   single    0.970  0.020  1.090
 1LA  CAB  H51   single    0.970  0.020  1.090
 1LA  N2   H52   single    0.860  0.020  1.020
 1LA  C2   H53   single    0.970  0.020  1.090
 1LA  C3   H54   single    0.970  0.020  1.090
 1LA  O3   H55   single    0.850  0.020  0.980
 1LA  C4   H56   single    0.970  0.020  1.090
 1LA  O4   H57   single    0.850  0.020  0.980
 1LA  C5   H58   single    0.970  0.020  1.090
 1LA  C5   H59   single    0.970  0.020  1.090
 1LA  C6   H60   single    0.970  0.020  1.090
 1LA  C6   H61   single    0.970  0.020  1.090
 1LA  C7   H62   single    0.970  0.020  1.090
 1LA  C7   H63   single    0.970  0.020  1.090
 1LA  C8   H64   single    0.970  0.020  1.090
 1LA  C8   H65   single    0.970  0.020  1.090
 1LA  C9   H66   single    0.970  0.020  1.090
 1LA  C9   H67   single    0.970  0.020  1.090
 1LA  C10  H68   single    0.970  0.020  1.090
 1LA  C10  H69   single    0.970  0.020  1.090
 1LA  C11  H70   single    0.970  0.020  1.090
 1LA  C11  H71   single    0.970  0.020  1.090
 1LA  C12  H72   single    0.970  0.020  1.090
 1LA  C12  H73   single    0.970  0.020  1.090
 1LA  C13  H74   single    0.970  0.020  1.090
 1LA  C13  H75   single    0.970  0.020  1.090
 1LA  C14  H76   single    0.970  0.020  1.090
 1LA  C14  H77   single    0.970  0.020  1.090
 1LA  C15  H78   single    0.970  0.020  1.090
 1LA  C15  H79   single    0.970  0.020  1.090
 1LA  C16  H80   single    0.970  0.020  1.090
 1LA  C16  H81   single    0.970  0.020  1.090
 1LA  C17  H82   single    0.970  0.020  1.090
 1LA  C17  H83   single    0.970  0.020  1.090
 1LA  C18  H84   single    0.970  0.020  1.090
 1LA  C18  H85   single    0.970  0.020  1.090
 1LA  C18  H86   single    0.970  0.020  1.090
 1LA  C1   H87   single    0.970  0.020  1.090
 1LA  C1   H88   single    0.970  0.020  1.090
 1LA  C1A  H89   single    0.970  0.020  1.090
 1LA  C2A  H90   single    0.970  0.020  1.090
 1LA  O2A  H91   single    0.850  0.020  0.980
 1LA  C3A  H92   single    0.970  0.020  1.090
 1LA  O3A  H93   single    0.850  0.020  0.980
 1LA  C4A  H94   single    0.970  0.020  1.090
 1LA  O4A  H95   single    0.850  0.020  0.980
 1LA  C5M  H96   single    0.970  0.020  1.090
 1LA  C6A  H97   single    0.970  0.020  1.090
 1LA  C6A  H98   single    0.970  0.020  1.090
 1LA  NCJ  H99   single    0.860  0.020  1.020
 1LA  CCL  H100  single    0.930  0.020  1.080
 1LA  CCQ  H101  single    0.930  0.020  1.080
 1LA  CCS  H102  single    0.930  0.020  1.080
 1LA  CCT  H103  single    0.930  0.020  1.080

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
 1LA  H3    CAZ  H2   107.64  3.000
 1LA  H3    CAZ  H1   107.68  3.000
 1LA  H2    CAZ  H1   107.44  3.000
 1LA  H3    CAZ  CAY  111.75  3.000
 1LA  H2    CAZ  CAY  111.03  3.000
 1LA  H1    CAZ  CAY  111.10  3.000
 1LA  H5    CAY  H4   106.01  3.000
 1LA  H5    CAY  CAX  109.29  3.000
 1LA  H4    CAY  CAX  109.26  3.000
 1LA  H5    CAY  CAZ  109.64  3.000
 1LA  H4    CAY  CAZ  109.64  3.000
 1LA  CAX   CAY  CAZ  112.77  3.000
 1LA  H7    CAX  H6   105.92  3.000
 1LA  H7    CAX  CAW  109.37  3.000
 1LA  H6    CAX  CAW  109.34  3.000
 1LA  H7    CAX  CAY  109.29  3.000
 1LA  H6    CAX  CAY  109.25  3.000
 1LA  CAW   CAX  CAY  113.39  3.000
 1LA  H9    CAW  H8   105.95  3.000
 1LA  H9    CAW  CAV  109.35  3.000
 1LA  H8    CAW  CAV  109.32  3.000
 1LA  H9    CAW  CAX  109.35  3.000
 1LA  H8    CAW  CAX  109.33  3.000
 1LA  CAV   CAW  CAX  113.28  3.000
 1LA  H11   CAV  H10  105.94  3.000
 1LA  H11   CAV  CAU  109.34  3.000
 1LA  H10   CAV  CAU  109.33  3.000
 1LA  H11   CAV  CAW  109.35  3.000
 1LA  H10   CAV  CAW  109.33  3.000
 1LA  CAU   CAV  CAW  113.28  3.000
 1LA  H13   CAU  H12  105.94  3.000
 1LA  H13   CAU  CAT  109.35  3.000
 1LA  H12   CAU  CAT  109.30  3.000
 1LA  H13   CAU  CAV  109.34  3.000
 1LA  H12   CAU  CAV  109.30  3.000
 1LA  CAT   CAU  CAV  113.33  3.000
 1LA  H15   CAT  H14  105.95  3.000
 1LA  H15   CAT  CAS  109.35  3.000
 1LA  H14   CAT  CAS  109.35  3.000
 1LA  H15   CAT  CAU  109.35  3.000
 1LA  H14   CAT  CAU  109.35  3.000
 1LA  CAS   CAT  CAU  113.24  3.000
 1LA  H17   CAS  H16  105.93  3.000
 1LA  H17   CAS  CAR  109.35  3.000
 1LA  H16   CAS  CAR  109.28  3.000
 1LA  H17   CAS  CAT  109.34  3.000
 1LA  H16   CAS  CAT  109.30  3.000
 1LA  CAR   CAS  CAT  113.38  3.000
 1LA  H19   CAR  H18  105.95  3.000
 1LA  H19   CAR  CAQ  109.35  3.000
 1LA  H18   CAR  CAQ  109.37  3.000
 1LA  H19   CAR  CAS  109.35  3.000
 1LA  H18   CAR  CAS  109.35  3.000
 1LA  CAQ   CAR  CAS  113.21  3.000
 1LA  H21   CAQ  H20  105.92  3.000
 1LA  H21   CAQ  CAP  109.36  3.000
 1LA  H20   CAQ  CAP  109.25  3.000
 1LA  H21   CAQ  CAR  109.33  3.000
 1LA  H20   CAQ  CAR  109.29  3.000
 1LA  CAP   CAQ  CAR  113.41  3.000
 1LA  H23   CAP  H22  105.95  3.000
 1LA  H23   CAP  CAO  109.35  3.000
 1LA  H22   CAP  CAO  109.40  3.000
 1LA  H23   CAP  CAQ  109.35  3.000
 1LA  H22   CAP  CAQ  109.36  3.000
 1LA  CAO   CAP  CAQ  113.17  3.000
 1LA  H25   CAO  H24  105.91  3.000
 1LA  H25   CAO  CAN  109.37  3.000
 1LA  H24   CAO  CAN  109.21  3.000
 1LA  H25   CAO  CAP  109.34  3.000
 1LA  H24   CAO  CAP  109.28  3.000
 1LA  CAN   CAO  CAP  113.46  3.000
 1LA  H27   CAN  H26  105.95  3.000
 1LA  H27   CAN  CAM  109.33  3.000
 1LA  H26   CAN  CAM  109.46  3.000
 1LA  H27   CAN  CAO  109.34  3.000
 1LA  H26   CAN  CAO  109.37  3.000
 1LA  CAM   CAN  CAO  113.13  3.000
 1LA  H29   CAM  H28  105.90  3.000
 1LA  H29   CAM  CAL  109.39  3.000
 1LA  H28   CAM  CAL  109.14  3.000
 1LA  H29   CAM  CAN  109.36  3.000
 1LA  H28   CAM  CAN  109.26  3.000
 1LA  CAL   CAM  CAN  113.51  3.000
 1LA  H31   CAL  H30  105.95  3.000
 1LA  H31   CAL  CAK  109.29  3.000
 1LA  H30   CAL  CAK  109.57  3.000
 1LA  H31   CAL  CAM  109.31  3.000
 1LA  H30   CAL  CAM  109.39  3.000
 1LA  CAK   CAL  CAM  113.08  3.000
 1LA  H33   CAK  H32  105.87  3.000
 1LA  H33   CAK  CAJ  109.44  3.000
 1LA  H32   CAK  CAJ  109.05  3.000
 1LA  H33   CAK  CAL  109.41  3.000
 1LA  H32   CAK  CAL  109.18  3.000
 1LA  CAJ   CAK  CAL  113.59  3.000
 1LA  H35   CAJ  H34  105.94  3.000
 1LA  H35   CAJ  CAI  109.17  3.000
 1LA  H34   CAJ  CAI  109.72  3.000
 1LA  H35   CAJ  CAK  109.28  3.000
 1LA  H34   CAJ  CAK  109.46  3.000
 1LA  CAI   CAJ  CAK  113.02  3.000
 1LA  H37   CAI  H36  105.86  3.000
 1LA  H37   CAI  CAH  109.50  3.000
 1LA  H36   CAI  CAH  109.01  3.000
 1LA  H37   CAI  CAJ  109.51  3.000
 1LA  H36   CAI  CAJ  109.03  3.000
 1LA  CAH   CAI  CAJ  113.64  3.000
 1LA  H39   CAH  H38  105.99  3.000
 1LA  H39   CAH  CAG  109.02  3.000
 1LA  H38   CAH  CAG  109.72  3.000
 1LA  H39   CAH  CAI  109.24  3.000
 1LA  H38   CAH  CAI  109.59  3.000
 1LA  CAG   CAH  CAI  113.04  3.000
 1LA  H41   CAG  H40  105.97  3.000
 1LA  H41   CAG  CAF  109.49  3.000
 1LA  H40   CAG  CAF  109.21  3.000
 1LA  H41   CAG  CAH  109.59  3.000
 1LA  H40   CAG  CAH  108.90  3.000
 1LA  CAF   CAG  CAH  113.42  3.000
 1LA  H43   CAF  H42  106.06  3.000
 1LA  H43   CAF  CAE  108.97  3.000
 1LA  H42   CAF  CAE  109.46  3.000
 1LA  H43   CAF  CAG  109.25  3.000
 1LA  H42   CAF  CAG  109.55  3.000
 1LA  CAE   CAF  CAG  113.29  3.000
 1LA  H45   CAE  H44  106.14  3.000
 1LA  H45   CAE  CAD  109.35  3.000
 1LA  H44   CAE  CAD  109.52  3.000
 1LA  H45   CAE  CAF  109.60  3.000
 1LA  H44   CAE  CAF  109.10  3.000
 1LA  CAD   CAE  CAF  112.91  3.000
 1LA  H47   CAD  H46  106.12  3.000
 1LA  H47   CAD  CAC  109.32  3.000
 1LA  H46   CAD  CAC  109.29  3.000
 1LA  H47   CAD  CAE  109.43  3.000
 1LA  H46   CAD  CAE  109.30  3.000
 1LA  CAC   CAD  CAE  113.14  3.000
 1LA  H49   CAC  H48  106.46  3.000
 1LA  H49   CAC  CAB  110.16  3.000
 1LA  H48   CAC  CAB  110.09  3.000
 1LA  H49   CAC  CAD  108.97  3.000
 1LA  H48   CAC  CAD  109.57  3.000
 1LA  CAB   CAC  CAD  111.46  3.000
 1LA  H51   CAB  H50  105.60  3.000
 1LA  H51   CAB  CAA  109.85  3.000
 1LA  H50   CAB  CAA  107.00  3.000
 1LA  H51   CAB  CAC  109.74  3.000
 1LA  H50   CAB  CAC  109.57  3.000
 1LA  CAA   CAB  CAC  114.66  3.000
 1LA  N2    CAA  OAA  122.84  3.000
 1LA  N2    CAA  CAB  114.57  3.000
 1LA  OAA   CAA  CAB  122.58  3.000
 1LA  H52   N2   C2   116.99  3.000
 1LA  H52   N2   CAA  117.82  3.000
 1LA  C2    N2   CAA  124.71  3.000
 1LA  H53   C2   C1   107.07  3.000
 1LA  H53   C2   C3   107.64  3.000
 1LA  C1    C2   C3   111.54  3.000
 1LA  H53   C2   N2   108.35  3.000
 1LA  C3    C2   N2   111.17  3.000
 1LA  C1    C2   N2   110.88  3.000
 1LA  H54   C3   C4   107.16  3.000
 1LA  H54   C3   O3   105.41  3.000
 1LA  C4    C3   O3   112.38  3.000
 1LA  H54   C3   C2   109.10  3.000
 1LA  C4    C3   C2   113.97  3.000
 1LA  O3    C3   C2   108.42  3.000
 1LA  H55   O3   C3   108.95  3.000
 1LA  H56   C4   C5   108.82  3.000
 1LA  H56   C4   O4   105.69  3.000
 1LA  C5    C4   O4   110.57  3.000
 1LA  H56   C4   C3   109.12  3.000
 1LA  O4    C4   C3   109.98  3.000
 1LA  C5    C4   C3   112.42  3.000
 1LA  H57   O4   C4   108.11  3.000
 1LA  H59   C5   H58  105.96  3.000
 1LA  H59   C5   C6   109.98  3.000
 1LA  H58   C5   C6   108.48  3.000
 1LA  H59   C5   C4   108.77  3.000
 1LA  H58   C5   C4   109.84  3.000
 1LA  C6    C5   C4   113.54  3.000
 1LA  H61   C6   H60  106.26  3.000
 1LA  H61   C6   C7   109.36  3.000
 1LA  H60   C6   C7   109.10  3.000
 1LA  H61   C6   C5   109.07  3.000
 1LA  H60   C6   C5   110.63  3.000
 1LA  C7    C6   C5   112.24  3.000
 1LA  H63   C7   H62  105.95  3.000
 1LA  H63   C7   C8   109.45  3.000
 1LA  H62   C7   C8   109.18  3.000
 1LA  H63   C7   C6   109.14  3.000
 1LA  H62   C7   C6   109.57  3.000
 1LA  C8    C7   C6   113.29  3.000
 1LA  H65   C8   H64  105.97  3.000
 1LA  H65   C8   C9   109.38  3.000
 1LA  H64   C8   C9   109.30  3.000
 1LA  H65   C8   C7   109.21  3.000
 1LA  H64   C8   C7   109.56  3.000
 1LA  C9    C8   C7   113.17  3.000
 1LA  H67   C9   H66  105.93  3.000
 1LA  H67   C9   C10  109.39  3.000
 1LA  H66   C9   C10  109.28  3.000
 1LA  H67   C9   C8   109.25  3.000
 1LA  H66   C9   C8   109.37  3.000
 1LA  C10   C9   C8   113.35  3.000
 1LA  H69   C10  H68  105.94  3.000
 1LA  H69   C10  C11  109.35  3.000
 1LA  H68   C10  C11  109.30  3.000
 1LA  H69   C10  C9   109.25  3.000
 1LA  H68   C10  C9   109.46  3.000
 1LA  C11   C10  C9   113.29  3.000
 1LA  H71   C11  H70  105.93  3.000
 1LA  H71   C11  C12  109.35  3.000
 1LA  H70   C11  C12  109.33  3.000
 1LA  H71   C11  C10  109.30  3.000
 1LA  H70   C11  C10  109.34  3.000
 1LA  C12   C11  C10  113.32  3.000
 1LA  H73   C12  H72  105.93  3.000
 1LA  H73   C12  C13  109.34  3.000
 1LA  H72   C12  C13  109.30  3.000
 1LA  H73   C12  C11  109.28  3.000
 1LA  H72   C12  C11  109.40  3.000
 1LA  C13   C12  C11  113.32  3.000
 1LA  H75   C13  H74  105.93  3.000
 1LA  H75   C13  C14  109.33  3.000
 1LA  H74   C13  C14  109.35  3.000
 1LA  H75   C13  C12  109.32  3.000
 1LA  H74   C13  C12  109.33  3.000
 1LA  C14   C13  C12  113.30  3.000
 1LA  H77   C14  H76  105.93  3.000
 1LA  H77   C14  C15  109.34  3.000
 1LA  H76   C14  C15  109.30  3.000
 1LA  H77   C14  C13  109.30  3.000
 1LA  H76   C14  C13  109.37  3.000
 1LA  C15   C14  C13  113.34  3.000
 1LA  H79   C15  H78  105.94  3.000
 1LA  H79   C15  C16  109.33  3.000
 1LA  H78   C15  C16  109.37  3.000
 1LA  H79   C15  C14  109.33  3.000
 1LA  H78   C15  C14  109.32  3.000
 1LA  C16   C15  C14  113.28  3.000
 1LA  H81   C16  H80  105.91  3.000
 1LA  H81   C16  C17  109.27  3.000
 1LA  H80   C16  C17  109.23  3.000
 1LA  H81   C16  C15  109.34  3.000
 1LA  H80   C16  C15  109.39  3.000
 1LA  C17   C16  C15  113.41  3.000
 1LA  H83   C17  H82  105.99  3.000
 1LA  H83   C17  C18  109.57  3.000
 1LA  H82   C17  C18  109.67  3.000
 1LA  H83   C17  C16  109.27  3.000
 1LA  H82   C17  C16  109.28  3.000
 1LA  C18   C17  C16  112.83  3.000
 1LA  H86   C18  H85  107.46  3.000
 1LA  H86   C18  H84  107.69  3.000
 1LA  H85   C18  H84  107.59  3.000
 1LA  H86   C18  C17  111.14  3.000
 1LA  H85   C18  C17  111.08  3.000
 1LA  H84   C18  C17  111.68  3.000
 1LA  H88   C1   H87  107.37  3.000
 1LA  H88   C1   O1A  111.36  3.000
 1LA  H87   C1   O1A  110.50  3.000
 1LA  H88   C1   C2   108.78  3.000
 1LA  H87   C1   C2   110.08  3.000
 1LA  O1A   C1   C2   108.72  3.000
 1LA  C1A   O1A  C1   114.29  3.000
 1LA  H89   C1A  C2A  109.88  3.000
 1LA  H89   C1A  O6A  104.96  3.000
 1LA  C2A   C1A  O6A  109.83  3.000
 1LA  H89   C1A  O1A  110.89  3.000
 1LA  C2A   C1A  O1A  109.20  3.000
 1LA  O6A   C1A  O1A  112.02  3.000
 1LA  C5M   O6A  C1A  114.20  3.000
 1LA  H90   C2A  C3A  108.08  3.000
 1LA  H90   C2A  O2A  110.87  3.000
 1LA  C3A   C2A  O2A  108.20  3.000
 1LA  H90   C2A  C1A  106.58  3.000
 1LA  O2A   C2A  C1A  112.43  3.000
 1LA  C3A   C2A  C1A  110.61  3.000
 1LA  H91   O2A  C2A  108.77  3.000
 1LA  H92   C3A  C4A  107.54  3.000
 1LA  H92   C3A  O3A  110.85  3.000
 1LA  C4A   C3A  O3A  107.71  3.000
 1LA  H92   C3A  C2A  108.85  3.000
 1LA  O3A   C3A  C2A  111.75  3.000
 1LA  C4A   C3A  C2A  110.05  3.000
 1LA  H93   O3A  C3A  108.39  3.000
 1LA  H94   C4A  C5M  107.91  3.000
 1LA  H94   C4A  O4A  111.22  3.000
 1LA  C5M   C4A  O4A  108.89  3.000
 1LA  H94   C4A  C3A  108.37  3.000
 1LA  O4A   C4A  C3A  112.45  3.000
 1LA  C5M   C4A  C3A  107.83  3.000
 1LA  H95   O4A  C4A  108.20  3.000
 1LA  H96   C5M  C6A  107.47  3.000
 1LA  H96   C5M  C4A  106.63  3.000
 1LA  C6A   C5M  C4A  113.69  3.000
 1LA  H96   C5M  O6A  110.77  3.000
 1LA  C4A   C5M  O6A  111.14  3.000
 1LA  C6A   C5M  O6A  107.11  3.000
 1LA  H98   C6A  H97  108.64  3.000
 1LA  H98   C6A  OAZ  110.93  3.000
 1LA  H97   C6A  OAZ  110.35  3.000
 1LA  H98   C6A  C5M  111.67  3.000
 1LA  H97   C6A  C5M  110.20  3.000
 1LA  OAZ   C6A  C5M  105.03  3.000
 1LA  CCI   OAZ  C6A  119.35  3.000
 1LA  NCJ   CCI  OCK  126.95  3.000
 1LA  OCK   CCI  OAZ  124.68  3.000
 1LA  NCJ   CCI  OAZ  108.37  3.000
 1LA  H99   NCJ  CCU  116.24  3.000
 1LA  H99   NCJ  CCI  115.61  3.000
 1LA  CCU   NCJ  CCI  127.82  3.000
 1LA  CCT   CCU  CCL  117.20  3.000
 1LA  CCL   CCU  NCJ  117.24  3.000
 1LA  CCT   CCU  NCJ  125.56  3.000
 1LA  H100  CCL  CCQ  119.80  3.000
 1LA  H100  CCL  CCU  120.96  3.000
 1LA  CCQ   CCL  CCU  119.25  3.000
 1LA  H101  CCQ  N    116.69  3.000
 1LA  H101  CCQ  CCL  119.27  3.000
 1LA  N     CCQ  CCL  124.03  3.000
 1LA  CCS   N    CCQ  116.31  3.000
 1LA  H102  CCS  CCT  118.64  3.000
 1LA  H102  CCS  N    116.41  3.000
 1LA  CCT   CCS  N    124.95  3.000
 1LA  H103  CCT  CCS  119.24  3.000
 1LA  H103  CCT  CCU  122.50  3.000
 1LA  CCS   CCT  CCU  118.26  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
 1LA  CONST_01  N     CCS  CCT  CCU     0.00   0.0  0
 1LA  CONST_02  N     CCQ  CCL  CCU     0.00   0.0  0
 1LA  CONST_03  CCS   CCT  CCU  CCL     0.00   0.0  0
 1LA  CONST_04  CCS   N    CCQ  CCL     0.00   0.0  0
 1LA  CONST_05  CCT   CCS  N    CCQ     0.00   0.0  0
 1LA  CONST_06  CCT   CCU  CCL  CCQ     0.00   0.0  0
 1LA  CONST_07  CCS   CCT  CCU  NCJ   180.00   0.0  0
 1LA  CONST_08  CCQ   CCL  CCU  NCJ   180.00   0.0  0
 1LA  CONST_09  H102  CCS  CCT  CCU   180.00   0.0  0
 1LA  CONST_10  H101  CCQ  CCL  CCU   180.00   0.0  0
 1LA  CONST_11  H103  CCT  CCU  CCL   180.00   0.0  0
 1LA  CONST_12  H100  CCL  CCQ  N     180.00   0.0  0
 1LA  CONST_13  CCT   CCU  NCJ  CCI     0.00   0.0  0
 1LA  CONST_14  CCL   CCU  NCJ  CCI   180.00   0.0  0
 1LA  CONST_15  H99   NCJ  CCU  CCL     0.00   0.0  0
 1LA  CONST_16  CCU   NCJ  CCI  OAZ   180.00   0.0  0
 1LA  CONST_17  CCU   NCJ  CCI  OCK     0.00   0.0  0
 1LA  CONST_18  C2    N2   CAA  CAB   180.00   0.0  0
 1LA  CONST_19  C2    N2   CAA  OAA     0.00   0.0  0
 1LA  CONST_20  H52   N2   CAA  CAB     0.00   0.0  0
 1LA  Var_01    H87   C1   O1A  C1A    72.79  30.0  3
 1LA  Var_02    CAW   CAX  CAY  CAZ  -179.95  30.0  1
 1LA  Var_03    CAV   CAW  CAX  CAY   179.97  30.0  1
 1LA  Var_04    CAU   CAV  CAW  CAX   179.94  30.0  1
 1LA  Var_05    CAT   CAU  CAV  CAW  -179.82  30.0  1
 1LA  Var_06    CAS   CAT  CAU  CAV   179.91  30.0  1
 1LA  Var_07    CAR   CAS  CAT  CAU  -179.76  30.0  1
 1LA  Var_08    CAQ   CAR  CAS  CAT   179.86  30.0  3
 1LA  Var_09    CAP   CAQ  CAR  CAS  -179.66  30.0  1
 1LA  Var_10    CAO   CAP  CAQ  CAR   179.79  30.0  3
 1LA  Var_11    CAN   CAO  CAP  CAQ  -179.52  30.0  3
 1LA  Var_12    CAM   CAN  CAO  CAP   179.58  30.0  3
 1LA  Var_13    CAL   CAM  CAN  CAO  -179.29  30.0  3
 1LA  Var_14    CAK   CAL  CAM  CAN   179.04  30.0  3
 1LA  Var_15    CAJ   CAK  CAL  CAM  -178.93  30.0  3
 1LA  Var_16    CAI   CAJ  CAK  CAL   177.67  30.0  3
 1LA  Var_17    CAH   CAI  CAJ  CAK  -178.80  30.0  3
 1LA  Var_18    CAG   CAH  CAI  CAJ   175.30  30.0  1
 1LA  Var_19    CAF   CAG  CAH  CAI  -179.63  30.0  3
 1LA  Var_20    CAE   CAF  CAG  CAH   174.41  30.0  2
 1LA  Var_21    CAD   CAE  CAF  CAG   178.93  30.0  1
 1LA  Var_22    CAC   CAD  CAE  CAF   177.27  30.0  3
 1LA  Var_23    CAB   CAC  CAD  CAE   176.69  30.0  1
 1LA  Var_24    CAA   CAB  CAC  CAD   178.81  30.0  3
 1LA  Var_25    OAA   CAA  CAB  CAC    32.05  30.0  1
 1LA  Var_26    C7    C6   C5   C4   -176.22  30.0  3
 1LA  Var_27    C8    C7   C6   C5   -175.35  30.0  3
 1LA  Var_28    C9    C8   C7   C6   -177.40  30.0  3
 1LA  Var_29    C10   C9   C8   C7   -177.36  30.0  3
 1LA  Var_30    C11   C10  C9   C8   -178.77  30.0  3
 1LA  Var_31    C12   C11  C10  C9   -178.85  30.0  3
 1LA  Var_32    C13   C12  C11  C10  -179.43  30.0  3
 1LA  Var_33    C14   C13  C12  C11  -179.52  30.0  3
 1LA  Var_34    C15   C14  C13  C12  -179.75  30.0  1
 1LA  Var_35    C16   C15  C14  C13  -179.84  30.0  3
 1LA  Var_36    C17   C16  C15  C14  -179.96  30.0  1
 1LA  Var_37    C18   C17  C16  C15   179.95  30.0  3
 1LA  Var_38    NCJ   CCI  OAZ  C6A  -174.83  30.0  1
 1LA  Var_39    H1    CAZ  CAY  CAX   -60.28  30.0  3
 1LA  Var_40    H84   C18  C17  C16   179.90  30.0  3
 1LA  Var_41    H97   C6A  OAZ  CCI    61.07  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
 1LA  chir_01  C2   C1   N2   C3   positiv
 1LA  chir_02  C3   O3   C2   C4   negativ
 1LA  chir_03  C4   O4   C3   C5   negativ
 1LA  chir_04  C1A  O6A  O1A  C2A  positiv
 1LA  chir_05  C2A  O2A  C1A  C3A  negativ
 1LA  chir_06  C3A  O3A  C2A  C4A  positiv
 1LA  chir_07  C4A  O4A  C3A  C5M  positiv
 1LA  chir_08  C5M  O6A  C4A  C6A  negativ

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
 1LA  plan-1  NCJ   0.020
 1LA  plan-1  CCU   0.020
 1LA  plan-1  CCL   0.020
 1LA  plan-1  CCQ   0.020
 1LA  plan-1  N     0.020
 1LA  plan-1  CCS   0.020
 1LA  plan-1  CCT   0.020
 1LA  plan-1  H100  0.020
 1LA  plan-1  H101  0.020
 1LA  plan-1  H102  0.020
 1LA  plan-1  H103  0.020
 1LA  plan-2  CCI   0.020
 1LA  plan-2  NCJ   0.020
 1LA  plan-2  CCU   0.020
 1LA  plan-2  H99   0.020
 1LA  plan-3  CAB   0.020
 1LA  plan-3  CAA   0.020
 1LA  plan-3  OAA   0.020
 1LA  plan-3  N2    0.020
 1LA  plan-3  C2    0.020
 1LA  plan-3  H52   0.020
 1LA  plan-4  OAZ   0.020
 1LA  plan-4  CCI   0.020
 1LA  plan-4  OCK   0.020
 1LA  plan-4  NCJ   0.020

