# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 03:21:01 2020
#   Inital geometry file: a 365 line input string
#   Ligand name: N-[(2S,3S,4R)-1-({6-O-[(4-chlorophenyl)carbamoyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-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)Nc2ccc(Cl)cc2)[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
 1L9  1L9  N-[(2S,3S,4R)-1-({6-O-[(4-chlorophenyl)carbamoyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide  ligand  173  70  .  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_1L9
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
 1L9  CAZ   C   CH3   0  -0.662  -27.2211   2.8693  -0.9955
 1L9  CAY   C   CH2   0  -0.419  -25.9825   2.8706  -0.1097
 1L9  CAX   C   CH2   0  -0.406  -24.6862   2.8586  -0.9110
 1L9  CAW   C   CH2   0  -0.412  -23.4357   2.8599  -0.0403
 1L9  CAV   C   CH2   0  -0.411  -22.1431   2.8431  -0.8469
 1L9  CAU   C   CH2   0  -0.412  -20.8899   2.8443   0.0201
 1L9  CAT   C   CH2   0  -0.412  -19.5997   2.8196  -0.7900
 1L9  CAS   C   CH2   0  -0.412  -18.3441   2.8194   0.0736
 1L9  CAR   C   CH2   0  -0.412  -17.0562   2.7827  -0.7396
 1L9  CAQ   C   CH2   0  -0.412  -15.7983   2.7784   0.1206
 1L9  CAP   C   CH2   0  -0.412  -14.5133   2.7243  -0.6961
 1L9  CAO   C   CH2   0  -0.412  -13.2526   2.7118   0.1599
 1L9  CAN   C   CH2   0  -0.412  -11.9718   2.6324  -0.6612
 1L9  CAM   C   CH2   0  -0.412  -10.7072   2.6054   0.1887
 1L9  CAL   C   CH2   0  -0.412   -9.4338   2.4880  -0.6391
 1L9  CAK   C   CH2   0  -0.412   -8.1632   2.4388   0.2010
 1L9  CAJ   C   CH2   0  -0.412   -6.9039   2.2590  -0.6369
 1L9  CAI   C   CH2   0  -0.412   -5.6244   2.1816   0.1869
 1L9  CAH   C   CH2   0  -0.412   -4.3918   1.8881  -0.6594
 1L9  CAG   C   CH2   0  -0.415   -3.1105   1.7683   0.1559
 1L9  CAF   C   CH2   0  -0.409   -1.9354   1.2226  -0.6457
 1L9  CAE   C   CH2   0  -0.416   -0.6779   1.0322   0.1925
 1L9  CAD   C   CH2   0  -0.419    0.4229   0.2769  -0.5394
 1L9  CAC   C   CH2   0  -0.426    1.6499   0.0296   0.3289
 1L9  CAB   C   CH2   0  -0.595    2.6774  -0.8661  -0.3556
 1L9  CAA   C   C     0   0.589    3.6241  -1.5520   0.6075
 1L9  OAA   O   O     0  -0.513    3.2724  -1.8989   1.7336
 1L9  N2    N   NH1   0  -0.630    4.8547  -1.7881   0.1363
 1L9  C2    C   CH1   0  -0.165    5.8971  -2.4514   0.8942
 1L9  C3    C   CH1   0   0.019    7.2776  -1.9433   0.4263
 1L9  O3    O   OH1   0  -0.654    8.2998  -2.8536   0.7488
 1L9  C4    C   CH1   0   0.018    7.6350  -0.5548   1.0009
 1L9  O4    O   OH1   0  -0.656    6.5580   0.3533   0.9796
 1L9  C5    C   CH2   0  -0.457    8.8753   0.0203   0.3233
 1L9  C6    C   CH2   0  -0.413    9.3787   1.3112   0.9572
 1L9  C7    C   CH2   0  -0.413   10.6390   1.8414   0.2841
 1L9  C8    C   CH2   0  -0.412   11.1525   3.1357   0.9024
 1L9  C9    C   CH2   0  -0.412   12.4165   3.6623   0.2336
 1L9  C10   C   CH2   0  -0.412   12.9302   4.9586   0.8478
 1L9  C11   C   CH2   0  -0.412   14.1970   5.4811   0.1812
 1L9  C12   C   CH2   0  -0.412   14.7107   6.7790   0.7922
 1L9  C13   C   CH2   0  -0.411   15.9794   7.2980   0.1264
 1L9  C14   C   CH2   0  -0.411   16.4930   8.5978   0.7333
 1L9  C15   C   CH2   0  -0.411   17.7622   9.1139   0.0661
 1L9  C16   C   CH2   0  -0.406   18.2759  10.4162   0.6672
 1L9  C17   C   CH2   0  -0.419   19.5428  10.9318  -0.0054
 1L9  C18   C   CH3   0  -0.662   20.0486  12.2367   0.5944
 1L9  C1    C   CH2   0  -0.137    5.7443  -3.9615   0.7909
 1L9  O1A   O   O2    0  -0.488    5.9365  -4.3557  -0.5514
 1L9  C1A   C   CH1   0   0.254    5.4733  -5.6296  -0.8427
 1L9  O6A   O   O2    0  -0.501    4.0707  -5.6958  -0.8396
 1L9  C2A   C   CH1   0  -0.015    6.0064  -6.0602  -2.2128
 1L9  O2A   O   OH1   0  -0.667    7.4026  -5.9370  -2.3122
 1L9  C3A   C   CH1   0   0.003    5.3793  -5.2174  -3.3167
 1L9  O3A   O   OH1   0  -0.676    5.7400  -5.6802  -4.5961
 1L9  C4A   C   CH1   0  -0.004    3.8556  -5.2707  -3.2189
 1L9  O4A   O   OH1   0  -0.673    3.3513  -6.5540  -3.4918
 1L9  C5M   C   CH1   0  -0.021    3.4508  -4.8702  -1.8087
 1L9  C6A   C   CH2   0  -0.184    1.9577  -4.9458  -1.5876
 1L9  OAZ   O   O2    0  -0.484    1.7028  -4.2686  -0.3566
 1L9  CCI   C   C     0   0.748    0.4424  -3.9404  -0.0744
 1L9  OCK   O   O     0  -0.488   -0.5145  -4.2928  -0.7258
 1L9  NCJ   N   NH1   0  -0.786    0.4226  -3.1588   1.0354
 1L9  CCU   C   CR6   0   0.374   -0.6793  -2.5342   1.6190
 1L9  CCL   C   CR16  0  -0.342   -0.4674  -1.9033   2.8471
 1L9  CCQ   C   CR16  0  -0.209   -1.4855  -1.2178   3.4846
 1L9  CCR   C   CR6   0  -0.057   -2.7390  -1.1633   2.8967
 1L9  CL1   CL  CL    0  -0.132   -4.0232  -0.2951   3.6749
 1L9  CCS   C   CR16  0  -0.196   -2.9698  -1.7871   1.6838
 1L9  CCT   C   CR16  0  -0.308   -1.9477  -2.4698   1.0421
 1L9  H1    H   HCH3  0   0.215  -27.2456   1.9843  -1.6343
 1L9  H2    H   HCH3  0   0.225  -28.1393   2.8767  -0.4070
 1L9  H3    H   HCH3  0   0.216  -27.2389   3.7454  -1.6465
 1L9  H4    H   HCH2  0   0.210  -25.9971   3.7500   0.5419
 1L9  H5    H   HCH2  0   0.210  -26.0049   2.0012   0.5550
 1L9  H6    H   HCH2  0   0.205  -24.6730   1.9780  -1.5636
 1L9  H7    H   HCH2  0   0.205  -24.6650   3.7282  -1.5777
 1L9  H8    H   HCH2  0   0.206  -23.4469   3.7419   0.6101
 1L9  H9    H   HCH2  0   0.206  -23.4580   1.9915   0.6278
 1L9  H10   H   HCH2  0   0.206  -22.1329   1.9606  -1.4967
 1L9  H11   H   HCH2  0   0.206  -22.1215   3.7109  -1.5160
 1L9  H12   H   HCH2  0   0.206  -20.8965   3.7292   0.6667
 1L9  H13   H   HCH2  0   0.206  -20.9132   1.9789   0.6920
 1L9  H14   H   HCH2  0   0.206  -19.5947   1.9343  -1.4361
 1L9  H15   H   HCH2  0   0.206  -19.5766   3.6844  -1.4628
 1L9  H16   H   HCH2  0   0.206  -18.3442   3.7079   0.7152
 1L9  H17   H   HCH2  0   0.206  -18.3703   1.9579   0.7506
 1L9  H18   H   HCH2  0   0.206  -17.0587   1.8940  -1.3811
 1L9  H19   H   HCH2  0   0.206  -17.0293   3.6438  -1.4170
 1L9  H20   H   HCH2  0   0.206  -15.7891   3.6715   0.7558
 1L9  H21   H   HCH2  0   0.206  -15.8300   1.9220   0.8037
 1L9  H22   H   HCH2  0   0.206  -14.5268   1.8318  -1.3322
 1L9  H23   H   HCH2  0   0.206  -14.4797   3.5808  -1.3789
 1L9  H24   H   HCH2  0   0.206  -13.2292   3.6103   0.7871
 1L9  H25   H   HCH2  0   0.206  -13.2932   1.8620   0.8508
 1L9  H26   H   HCH2  0   0.205  -12.0022   1.7356  -1.2907
 1L9  H27   H   HCH2  0   0.206  -11.9275   3.4831  -1.3507
 1L9  H28   H   HCH2  0   0.206  -10.6620   3.5108   0.8046
 1L9  H29   H   HCH2  0   0.206  -10.7617   1.7652   0.8902
 1L9  H30   H   HCH2  0   0.205   -9.4902   1.5854  -1.2586
 1L9  H31   H   HCH2  0   0.207   -9.3740   3.3294  -1.3386
 1L9  H32   H   HCH2  0   0.206   -8.0828   3.3552   0.7965
 1L9  H33   H   HCH2  0   0.205   -8.2386   1.6160   0.9210
 1L9  H34   H   HCH2  0   0.204   -7.0007   1.3452  -1.2346
 1L9  H35   H   HCH2  0   0.207   -6.8227   3.0808  -1.3572
 1L9  H36   H   HCH2  0   0.206   -5.4844   3.1191   0.7364
 1L9  H37   H   HCH2  0   0.203   -5.7283   1.3986   0.9470
 1L9  H38   H   HCH2  0   0.203   -4.5552   0.9512  -1.2041
 1L9  H39   H   HCH2  0   0.207   -4.2746   2.6639  -1.4240
 1L9  H40   H   HCH2  0   0.206   -2.8496   2.7415   0.5856
 1L9  H41   H   HCH2  0   0.208   -3.2902   1.1007   1.0048
 1L9  H42   H   HCH2  0   0.203   -2.2252   0.2564  -1.0745
 1L9  H43   H   HCH2  0   0.206   -1.7223   1.8798  -1.4959
 1L9  H44   H   HCH2  0   0.208   -0.3045   2.0051   0.5303
 1L9  H45   H   HCH2  0   0.218   -0.9426   0.4745   1.0974
 1L9  H46   H   HCH2  0   0.206    0.0228  -0.6896  -0.8685
 1L9  H47   H   HCH2  0   0.215    0.7075   0.8129  -1.4512
 1L9  H48   H   HCH2  0   0.231    2.1133   0.9812   0.6051
 1L9  H49   H   HCH2  0   0.227    1.3285  -0.4315   1.2645
 1L9  H50   H   HCH2  0   0.259    2.1567  -1.6626  -0.8976
 1L9  H51   H   HCH2  0   0.260    3.2332  -0.3083  -1.1129
 1L9  H52   H   HNH1  0   0.396    5.0573  -1.5194  -0.8135
 1L9  H53   H   HCH1  0   0.262    5.7634  -2.1951   1.9502
 1L9  H54   H   HCH1  0   0.230    7.2731  -1.8900  -0.6698
 1L9  H55   H   HOH1  0   0.446    8.4408  -2.8372   1.7022
 1L9  H56   H   HCH1  0   0.220    7.8510  -0.7033   2.0680
 1L9  H57   H   HOH1  0   0.440    6.3824   0.6062   0.0672
 1L9  H58   H   HCH2  0   0.229    9.6712  -0.7283   0.3455
 1L9  H59   H   HCH2  0   0.218    8.6514   0.1932  -0.7373
 1L9  H60   H   HCH2  0   0.213    8.5984   2.0764   0.9166
 1L9  H61   H   HCH2  0   0.209    9.5826   1.1372   2.0196
 1L9  H62   H   HCH2  0   0.207   11.4247   1.0792   0.3319
 1L9  H63   H   HCH2  0   0.207   10.4402   2.0035  -0.7811
 1L9  H64   H   HCH2  0   0.207   10.3685   3.8994   0.8495
 1L9  H65   H   HCH2  0   0.206   11.3466   2.9758   1.9687
 1L9  H66   H   HCH2  0   0.206   13.2006   2.8989   0.2888
 1L9  H67   H   HCH2  0   0.206   12.2231   3.8194  -0.8334
 1L9  H68   H   HCH2  0   0.206   12.1475   5.7233   0.7895
 1L9  H69   H   HCH2  0   0.206   13.1207   4.8029   1.9155
 1L9  H70   H   HCH2  0   0.206   14.9800   4.7168   0.2414
 1L9  H71   H   HCH2  0   0.205   14.0072   5.6345  -0.8870
 1L9  H72   H   HCH2  0   0.206   13.9288   7.5442   0.7295
 1L9  H73   H   HCH2  0   0.205   14.8986   6.6267   1.8608
 1L9  H74   H   HCH2  0   0.206   16.7616   6.5333   0.1909
 1L9  H75   H   HCH2  0   0.205   15.7919   7.4476  -0.9427
 1L9  H76   H   HCH2  0   0.206   15.7114   9.3630   0.6674
 1L9  H77   H   HCH2  0   0.205   16.6802   8.4493   1.8026
 1L9  H78   H   HCH2  0   0.206   18.5442   8.3493   0.1340
 1L9  H79   H   HCH2  0   0.205   17.5750   9.2590  -1.0037
 1L9  H80   H   HCH2  0   0.206   17.4938  11.1810   0.6005
 1L9  H81   H   HCH2  0   0.205   18.4664  10.2726   1.7366
 1L9  H82   H   HCH2  0   0.210   20.3246  10.1690   0.0632
 1L9  H83   H   HCH2  0   0.209   19.3519  11.0723  -1.0739
 1L9  H84   H   HCH3  0   0.226   20.9452  12.5900   0.0838
 1L9  H85   H   HCH3  0   0.215   19.2949  13.0228   0.5195
 1L9  H86   H   HCH3  0   0.215   20.2956  12.1183   1.6511
 1L9  H87   H   HCH2  0   0.219    6.4574  -4.4685   1.4509
 1L9  H88   H   HCH2  0   0.231    4.7397  -4.2175   1.1419
 1L9  H89   H   HCH1  0   0.230    5.7921  -6.3481  -0.0743
 1L9  H90   H   HCH1  0   0.230    5.6937  -7.1022  -2.3577
 1L9  H91   H   HOH1  0   0.459    7.8136  -6.6896  -1.8768
 1L9  H92   H   HCH1  0   0.220    5.6861  -4.1698  -3.1808
 1L9  H93   H   HOH1  0   0.454    6.6960  -5.7965  -4.6181
 1L9  H94   H   HCH1  0   0.238    3.4385  -4.5245  -3.9121
 1L9  H95   H   HOH1  0   0.453    3.7179  -6.8448  -4.3339
 1L9  H96   H   HCH1  0   0.240    3.7566  -3.8235  -1.6782
 1L9  H97   H   HCH2  0   0.249    1.4413  -4.4475  -2.4112
 1L9  H98   H   HCH2  0   0.251    1.6096  -5.9790  -1.5333
 1L9  H99   H   HNH1  0   0.422    1.3247  -2.9376   1.4450
 1L9  H100  H   HCR6  0   0.280    0.5131  -1.9356   3.3071
 1L9  H101  H   HCR6  0   0.281   -1.2943  -0.7331   4.4321
 1L9  H102  H   HCR6  0   0.278   -3.9468  -1.7433   1.2216
 1L9  H103  H   HCR6  0   0.286   -2.1561  -2.9345   0.0927

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
 1L9  C18  C17   single    1.523  0.020  1.523
 1L9  C16  C17   single    1.524  0.020  1.524
 1L9  C16  C15   single    1.524  0.020  1.524
 1L9  C15  C14   single    1.524  0.020  1.524
 1L9  C13  C14   single    1.524  0.020  1.524
 1L9  C13  C12   single    1.524  0.020  1.524
 1L9  C12  C11   single    1.524  0.020  1.524
 1L9  C11  C10   single    1.524  0.020  1.524
 1L9  C10  C9    single    1.524  0.020  1.524
 1L9  C9   C8    single    1.524  0.020  1.524
 1L9  C8   C7    single    1.524  0.020  1.524
 1L9  C7   C6    single    1.524  0.020  1.524
 1L9  O4   C4    single    1.409  0.020  1.409
 1L9  C6   C5    single    1.524  0.020  1.524
 1L9  C4   C5    single    1.526  0.020  1.526
 1L9  C4   C3    single    1.545  0.020  1.545
 1L9  O2A  C2A   single    1.405  0.020  1.405
 1L9  C3   O3    single    1.406  0.020  1.406
 1L9  C3   C2    single    1.544  0.020  1.544
 1L9  CAF  CAG   single    1.524  0.020  1.524
 1L9  CAF  CAE   single    1.523  0.020  1.523
 1L9  CAI  CAH   single    1.524  0.020  1.524
 1L9  CAI  CAJ   single    1.524  0.020  1.524
 1L9  CAG  CAH   single    1.523  0.020  1.523
 1L9  O3A  C3A   single    1.408  0.020  1.408
 1L9  CAD  CAE   single    1.522  0.020  1.522
 1L9  CAD  CAC   single    1.523  0.020  1.523
 1L9  C3A  C2A   single    1.524  0.020  1.524
 1L9  C3A  C4A   single    1.528  0.020  1.528
 1L9  N2   C2    single    1.449  0.020  1.449
 1L9  N2   CAA   single    1.339  0.020  1.339
 1L9  C2A  C1A   single    1.532  0.020  1.532
 1L9  C2   C1    single    1.521  0.020  1.521
 1L9  CAZ  CAY   single    1.523  0.020  1.523
 1L9  O1A  C1A   single    1.386  0.020  1.386
 1L9  O1A  C1    single    1.412  0.020  1.412
 1L9  CAK  CAJ   single    1.523  0.020  1.523
 1L9  CAK  CAL   single    1.524  0.020  1.524
 1L9  CAB  CAC   single    1.525  0.020  1.525
 1L9  CAB  CAA   single    1.515  0.020  1.515
 1L9  CAA  OAA   double    1.230  0.020  1.230
 1L9  C1A  O6A   single    1.404  0.020  1.404
 1L9  CAY  CAX   single    1.524  0.020  1.524
 1L9  C4A  C5M   single    1.521  0.020  1.521
 1L9  C4A  O4A   single    1.406  0.020  1.406
 1L9  CAL  CAM   single    1.523  0.020  1.523
 1L9  CAX  CAW   single    1.524  0.020  1.524
 1L9  C5M  O6A   single    1.416  0.020  1.416
 1L9  C5M  C6A   single    1.511  0.020  1.511
 1L9  CAM  CAN   single    1.524  0.020  1.524
 1L9  C6A  OAZ   single    1.428  0.020  1.428
 1L9  CAW  CAV   single    1.524  0.020  1.524
 1L9  CCT  CCS   aromatic  1.387  0.020  1.387
 1L9  CCT  CCU   aromatic  1.395  0.020  1.395
 1L9  OAZ  CCI   single    1.333  0.020  1.333
 1L9  NCJ  CCI   single    1.358  0.020  1.358
 1L9  NCJ  CCU   single    1.395  0.020  1.395
 1L9  CAN  CAO   single    1.524  0.020  1.524
 1L9  CAV  CAU   single    1.524  0.020  1.524
 1L9  CCS  CCR   aromatic  1.383  0.020  1.383
 1L9  CCI  OCK   double    1.210  0.020  1.210
 1L9  CCU  CCL   aromatic  1.397  0.020  1.397
 1L9  CAO  CAP   single    1.524  0.020  1.524
 1L9  CAP  CAQ   single    1.524  0.020  1.524
 1L9  CAU  CAT   single    1.524  0.020  1.524
 1L9  CCR  CCQ   aromatic  1.386  0.020  1.386
 1L9  CCR  CL1   single    1.735  0.020  1.735
 1L9  CCL  CCQ   aromatic  1.383  0.020  1.383
 1L9  CAT  CAS   single    1.524  0.020  1.524
 1L9  CAQ  CAR   single    1.524  0.020  1.524
 1L9  CAS  CAR   single    1.524  0.020  1.524
 1L9  CAZ  H1    single    0.970  0.020  1.090
 1L9  CAZ  H2    single    0.970  0.020  1.090
 1L9  CAZ  H3    single    0.970  0.020  1.090
 1L9  CAY  H4    single    0.970  0.020  1.090
 1L9  CAY  H5    single    0.970  0.020  1.090
 1L9  CAX  H6    single    0.970  0.020  1.090
 1L9  CAX  H7    single    0.970  0.020  1.090
 1L9  CAW  H8    single    0.970  0.020  1.090
 1L9  CAW  H9    single    0.970  0.020  1.090
 1L9  CAV  H10   single    0.970  0.020  1.090
 1L9  CAV  H11   single    0.970  0.020  1.090
 1L9  CAU  H12   single    0.970  0.020  1.090
 1L9  CAU  H13   single    0.970  0.020  1.090
 1L9  CAT  H14   single    0.970  0.020  1.090
 1L9  CAT  H15   single    0.970  0.020  1.090
 1L9  CAS  H16   single    0.970  0.020  1.090
 1L9  CAS  H17   single    0.970  0.020  1.090
 1L9  CAR  H18   single    0.970  0.020  1.090
 1L9  CAR  H19   single    0.970  0.020  1.090
 1L9  CAQ  H20   single    0.970  0.020  1.090
 1L9  CAQ  H21   single    0.970  0.020  1.090
 1L9  CAP  H22   single    0.970  0.020  1.090
 1L9  CAP  H23   single    0.970  0.020  1.090
 1L9  CAO  H24   single    0.970  0.020  1.090
 1L9  CAO  H25   single    0.970  0.020  1.090
 1L9  CAN  H26   single    0.970  0.020  1.090
 1L9  CAN  H27   single    0.970  0.020  1.090
 1L9  CAM  H28   single    0.970  0.020  1.090
 1L9  CAM  H29   single    0.970  0.020  1.090
 1L9  CAL  H30   single    0.970  0.020  1.090
 1L9  CAL  H31   single    0.970  0.020  1.090
 1L9  CAK  H32   single    0.970  0.020  1.090
 1L9  CAK  H33   single    0.970  0.020  1.090
 1L9  CAJ  H34   single    0.970  0.020  1.090
 1L9  CAJ  H35   single    0.970  0.020  1.090
 1L9  CAI  H36   single    0.970  0.020  1.090
 1L9  CAI  H37   single    0.970  0.020  1.090
 1L9  CAH  H38   single    0.970  0.020  1.090
 1L9  CAH  H39   single    0.970  0.020  1.090
 1L9  CAG  H40   single    0.970  0.020  1.090
 1L9  CAG  H41   single    0.970  0.020  1.090
 1L9  CAF  H42   single    0.970  0.020  1.090
 1L9  CAF  H43   single    0.970  0.020  1.090
 1L9  CAE  H44   single    0.970  0.020  1.090
 1L9  CAE  H45   single    0.970  0.020  1.090
 1L9  CAD  H46   single    0.970  0.020  1.090
 1L9  CAD  H47   single    0.970  0.020  1.090
 1L9  CAC  H48   single    0.970  0.020  1.090
 1L9  CAC  H49   single    0.970  0.020  1.090
 1L9  CAB  H50   single    0.970  0.020  1.090
 1L9  CAB  H51   single    0.970  0.020  1.090
 1L9  N2   H52   single    0.860  0.020  1.020
 1L9  C2   H53   single    0.970  0.020  1.090
 1L9  C3   H54   single    0.970  0.020  1.090
 1L9  O3   H55   single    0.850  0.020  0.980
 1L9  C4   H56   single    0.970  0.020  1.090
 1L9  O4   H57   single    0.850  0.020  0.980
 1L9  C5   H58   single    0.970  0.020  1.090
 1L9  C5   H59   single    0.970  0.020  1.090
 1L9  C6   H60   single    0.970  0.020  1.090
 1L9  C6   H61   single    0.970  0.020  1.090
 1L9  C7   H62   single    0.970  0.020  1.090
 1L9  C7   H63   single    0.970  0.020  1.090
 1L9  C8   H64   single    0.970  0.020  1.090
 1L9  C8   H65   single    0.970  0.020  1.090
 1L9  C9   H66   single    0.970  0.020  1.090
 1L9  C9   H67   single    0.970  0.020  1.090
 1L9  C10  H68   single    0.970  0.020  1.090
 1L9  C10  H69   single    0.970  0.020  1.090
 1L9  C11  H70   single    0.970  0.020  1.090
 1L9  C11  H71   single    0.970  0.020  1.090
 1L9  C12  H72   single    0.970  0.020  1.090
 1L9  C12  H73   single    0.970  0.020  1.090
 1L9  C13  H74   single    0.970  0.020  1.090
 1L9  C13  H75   single    0.970  0.020  1.090
 1L9  C14  H76   single    0.970  0.020  1.090
 1L9  C14  H77   single    0.970  0.020  1.090
 1L9  C15  H78   single    0.970  0.020  1.090
 1L9  C15  H79   single    0.970  0.020  1.090
 1L9  C16  H80   single    0.970  0.020  1.090
 1L9  C16  H81   single    0.970  0.020  1.090
 1L9  C17  H82   single    0.970  0.020  1.090
 1L9  C17  H83   single    0.970  0.020  1.090
 1L9  C18  H84   single    0.970  0.020  1.090
 1L9  C18  H85   single    0.970  0.020  1.090
 1L9  C18  H86   single    0.970  0.020  1.090
 1L9  C1   H87   single    0.970  0.020  1.090
 1L9  C1   H88   single    0.970  0.020  1.090
 1L9  C1A  H89   single    0.970  0.020  1.090
 1L9  C2A  H90   single    0.970  0.020  1.090
 1L9  O2A  H91   single    0.850  0.020  0.980
 1L9  C3A  H92   single    0.970  0.020  1.090
 1L9  O3A  H93   single    0.850  0.020  0.980
 1L9  C4A  H94   single    0.970  0.020  1.090
 1L9  O4A  H95   single    0.850  0.020  0.980
 1L9  C5M  H96   single    0.970  0.020  1.090
 1L9  C6A  H97   single    0.970  0.020  1.090
 1L9  C6A  H98   single    0.970  0.020  1.090
 1L9  NCJ  H99   single    0.860  0.020  1.020
 1L9  CCL  H100  single    0.930  0.020  1.080
 1L9  CCQ  H101  single    0.930  0.020  1.080
 1L9  CCS  H102  single    0.930  0.020  1.080
 1L9  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
 1L9  H3    CAZ  H2   107.61  3.000
 1L9  H3    CAZ  H1   107.54  3.000
 1L9  H2    CAZ  H1   107.60  3.000
 1L9  H3    CAZ  CAY  111.07  3.000
 1L9  H2    CAZ  CAY  111.77  3.000
 1L9  H1    CAZ  CAY  111.06  3.000
 1L9  H5    CAY  H4   106.04  3.000
 1L9  H5    CAY  CAX  109.29  3.000
 1L9  H4    CAY  CAX  109.31  3.000
 1L9  H5    CAY  CAZ  109.63  3.000
 1L9  H4    CAY  CAZ  109.64  3.000
 1L9  CAX   CAY  CAZ  112.71  3.000
 1L9  H7    CAX  H6   105.96  3.000
 1L9  H7    CAX  CAW  109.33  3.000
 1L9  H6    CAX  CAW  109.33  3.000
 1L9  H7    CAX  CAY  109.27  3.000
 1L9  H6    CAX  CAY  109.25  3.000
 1L9  CAW   CAX  CAY  113.43  3.000
 1L9  H9    CAW  H8   106.01  3.000
 1L9  H9    CAW  CAV  109.35  3.000
 1L9  H8    CAW  CAV  109.37  3.000
 1L9  H9    CAW  CAX  109.33  3.000
 1L9  H8    CAW  CAX  109.35  3.000
 1L9  CAV   CAW  CAX  113.19  3.000
 1L9  H11   CAV  H10  105.99  3.000
 1L9  H11   CAV  CAU  109.30  3.000
 1L9  H10   CAV  CAU  109.29  3.000
 1L9  H11   CAV  CAW  109.34  3.000
 1L9  H10   CAV  CAW  109.30  3.000
 1L9  CAU   CAV  CAW  113.36  3.000
 1L9  H13   CAU  H12  106.00  3.000
 1L9  H13   CAU  CAT  109.34  3.000
 1L9  H12   CAU  CAT  109.38  3.000
 1L9  H13   CAU  CAV  109.31  3.000
 1L9  H12   CAU  CAV  109.35  3.000
 1L9  CAT   CAU  CAV  113.20  3.000
 1L9  H15   CAT  H14  105.99  3.000
 1L9  H15   CAT  CAS  109.31  3.000
 1L9  H14   CAT  CAS  109.28  3.000
 1L9  H15   CAT  CAU  109.35  3.000
 1L9  H14   CAT  CAU  109.29  3.000
 1L9  CAS   CAT  CAU  113.35  3.000
 1L9  H17   CAS  H16  106.00  3.000
 1L9  H17   CAS  CAR  109.33  3.000
 1L9  H16   CAS  CAR  109.40  3.000
 1L9  H17   CAS  CAT  109.30  3.000
 1L9  H16   CAS  CAT  109.36  3.000
 1L9  CAR   CAS  CAT  113.20  3.000
 1L9  H19   CAR  H18  105.98  3.000
 1L9  H19   CAR  CAQ  109.32  3.000
 1L9  H18   CAR  CAQ  109.27  3.000
 1L9  H19   CAR  CAS  109.37  3.000
 1L9  H18   CAR  CAS  109.27  3.000
 1L9  CAQ   CAR  CAS  113.36  3.000
 1L9  H21   CAQ  H20  106.00  3.000
 1L9  H21   CAQ  CAP  109.31  3.000
 1L9  H20   CAQ  CAP  109.42  3.000
 1L9  H21   CAQ  CAR  109.28  3.000
 1L9  H20   CAQ  CAR  109.38  3.000
 1L9  CAP   CAQ  CAR  113.19  3.000
 1L9  H23   CAP  H22  105.98  3.000
 1L9  H23   CAP  CAO  109.33  3.000
 1L9  H22   CAP  CAO  109.24  3.000
 1L9  H23   CAP  CAQ  109.39  3.000
 1L9  H22   CAP  CAQ  109.24  3.000
 1L9  CAO   CAP  CAQ  113.39  3.000
 1L9  H25   CAO  H24  106.00  3.000
 1L9  H25   CAO  CAN  109.30  3.000
 1L9  H24   CAO  CAN  109.46  3.000
 1L9  H25   CAO  CAP  109.26  3.000
 1L9  H24   CAO  CAP  109.42  3.000
 1L9  CAN   CAO  CAP  113.15  3.000
 1L9  H27   CAN  H26  105.96  3.000
 1L9  H27   CAN  CAM  109.34  3.000
 1L9  H26   CAN  CAM  109.20  3.000
 1L9  H27   CAN  CAO  109.42  3.000
 1L9  H26   CAN  CAO  109.20  3.000
 1L9  CAM   CAN  CAO  113.45  3.000
 1L9  H29   CAM  H28  106.01  3.000
 1L9  H29   CAM  CAL  109.28  3.000
 1L9  H28   CAM  CAL  109.55  3.000
 1L9  H29   CAM  CAN  109.23  3.000
 1L9  H28   CAM  CAN  109.46  3.000
 1L9  CAL   CAM  CAN  113.07  3.000
 1L9  H31   CAL  H30  105.92  3.000
 1L9  H31   CAL  CAK  109.34  3.000
 1L9  H30   CAL  CAK  109.14  3.000
 1L9  H31   CAL  CAM  109.47  3.000
 1L9  H30   CAL  CAM  109.12  3.000
 1L9  CAK   CAL  CAM  113.57  3.000
 1L9  H33   CAK  H32  106.01  3.000
 1L9  H33   CAK  CAJ  109.25  3.000
 1L9  H32   CAK  CAJ  109.69  3.000
 1L9  H33   CAK  CAL  109.21  3.000
 1L9  H32   CAK  CAL  109.50  3.000
 1L9  CAJ   CAK  CAL  112.94  3.000
 1L9  H35   CAJ  H34  105.87  3.000
 1L9  H35   CAJ  CAI  109.34  3.000
 1L9  H34   CAJ  CAI  109.06  3.000
 1L9  H35   CAJ  CAK  109.53  3.000
 1L9  H34   CAJ  CAK  108.99  3.000
 1L9  CAI   CAJ  CAK  113.75  3.000
 1L9  H37   CAI  H36  105.99  3.000
 1L9  H37   CAI  CAH  108.92  3.000
 1L9  H36   CAI  CAH  109.88  3.000
 1L9  H37   CAI  CAJ  109.37  3.000
 1L9  H36   CAI  CAJ  109.57  3.000
 1L9  CAH   CAI  CAJ  112.88  3.000
 1L9  H39   CAH  H38  105.93  3.000
 1L9  H39   CAH  CAG  109.84  3.000
 1L9  H38   CAH  CAG  108.91  3.000
 1L9  H39   CAH  CAI  109.74  3.000
 1L9  H38   CAH  CAI  108.67  3.000
 1L9  CAG   CAH  CAI  113.47  3.000
 1L9  H41   CAG  H40  106.06  3.000
 1L9  H41   CAG  CAF  108.43  3.000
 1L9  H40   CAG  CAF  109.93  3.000
 1L9  H41   CAG  CAH  108.96  3.000
 1L9  H40   CAG  CAH  109.90  3.000
 1L9  CAF   CAG  CAH  113.28  3.000
 1L9  H43   CAF  H42  106.06  3.000
 1L9  H43   CAF  CAE  109.97  3.000
 1L9  H42   CAF  CAE  108.87  3.000
 1L9  H43   CAF  CAG  110.09  3.000
 1L9  H42   CAF  CAG  108.52  3.000
 1L9  CAE   CAF  CAG  113.08  3.000
 1L9  H45   CAE  H44  106.24  3.000
 1L9  H45   CAE  CAD  108.62  3.000
 1L9  H44   CAE  CAD  110.02  3.000
 1L9  H45   CAE  CAF  108.59  3.000
 1L9  H44   CAE  CAF  109.88  3.000
 1L9  CAD   CAE  CAF  113.23  3.000
 1L9  H47   CAD  H46  106.03  3.000
 1L9  H47   CAD  CAC  110.17  3.000
 1L9  H46   CAD  CAC  108.78  3.000
 1L9  H47   CAD  CAE  110.20  3.000
 1L9  H46   CAD  CAE  108.52  3.000
 1L9  CAC   CAD  CAE  112.89  3.000
 1L9  H49   CAC  H48  106.01  3.000
 1L9  H49   CAC  CAB  109.57  3.000
 1L9  H48   CAC  CAB  109.80  3.000
 1L9  H49   CAC  CAD  108.66  3.000
 1L9  H48   CAC  CAD  110.12  3.000
 1L9  CAB   CAC  CAD  112.47  3.000
 1L9  H51   CAB  H50  105.68  3.000
 1L9  H51   CAB  CAA  110.74  3.000
 1L9  H50   CAB  CAA  106.41  3.000
 1L9  H51   CAB  CAC  110.73  3.000
 1L9  H50   CAB  CAC  109.20  3.000
 1L9  CAA   CAB  CAC  113.68  3.000
 1L9  N2    CAA  OAA  122.38  3.000
 1L9  OAA   CAA  CAB  122.09  3.000
 1L9  N2    CAA  CAB  115.50  3.000
 1L9  H52   N2   C2   118.05  3.000
 1L9  H52   N2   CAA  118.01  3.000
 1L9  C2    N2   CAA  123.90  3.000
 1L9  H53   C2   C1   106.59  3.000
 1L9  H53   C2   C3   108.93  3.000
 1L9  C1    C2   C3   113.33  3.000
 1L9  H53   C2   N2   108.02  3.000
 1L9  C1    C2   N2   110.28  3.000
 1L9  C3    C2   N2   109.51  3.000
 1L9  H54   C3   C4   109.20  3.000
 1L9  H54   C3   O3   105.27  3.000
 1L9  C4    C3   O3   109.17  3.000
 1L9  H54   C3   C2   108.37  3.000
 1L9  O3    C3   C2   111.56  3.000
 1L9  C4    C3   C2   112.96  3.000
 1L9  H55   O3   C3   108.79  3.000
 1L9  H56   C4   C5   108.81  3.000
 1L9  H56   C4   O4   104.60  3.000
 1L9  C5    C4   O4   111.82  3.000
 1L9  H56   C4   C3   106.57  3.000
 1L9  C5    C4   C3   111.20  3.000
 1L9  O4    C4   C3   113.39  3.000
 1L9  H57   O4   C4   108.84  3.000
 1L9  H59   C5   H58  106.02  3.000
 1L9  H59   C5   C6   109.63  3.000
 1L9  H58   C5   C6   109.34  3.000
 1L9  H59   C5   C4   108.83  3.000
 1L9  H58   C5   C4   108.96  3.000
 1L9  C6    C5   C4   113.77  3.000
 1L9  H61   C6   H60  106.26  3.000
 1L9  H61   C6   C7   109.24  3.000
 1L9  H60   C6   C7   109.28  3.000
 1L9  H61   C6   C5   109.29  3.000
 1L9  H60   C6   C5   109.97  3.000
 1L9  C7    C6   C5   112.60  3.000
 1L9  H63   C7   H62  105.99  3.000
 1L9  H63   C7   C8   109.27  3.000
 1L9  H62   C7   C8   109.37  3.000
 1L9  H63   C7   C6   109.32  3.000
 1L9  H62   C7   C6   109.37  3.000
 1L9  C8    C7   C6   113.27  3.000
 1L9  H65   C8   H64  105.99  3.000
 1L9  H65   C8   C9   109.31  3.000
 1L9  H64   C8   C9   109.36  3.000
 1L9  H65   C8   C7   109.31  3.000
 1L9  H64   C8   C7   109.35  3.000
 1L9  C9    C8   C7   113.27  3.000
 1L9  H67   C9   H66  105.97  3.000
 1L9  H67   C9   C10  109.28  3.000
 1L9  H66   C9   C10  109.34  3.000
 1L9  H67   C9   C8   109.30  3.000
 1L9  H66   C9   C8   109.31  3.000
 1L9  C10   C9   C8   113.37  3.000
 1L9  H69   C10  H68  105.98  3.000
 1L9  H69   C10  C11  109.30  3.000
 1L9  H68   C10  C11  109.34  3.000
 1L9  H69   C10  C9   109.30  3.000
 1L9  H68   C10  C9   109.35  3.000
 1L9  C11   C10  C9   113.31  3.000
 1L9  H71   C11  H70  105.96  3.000
 1L9  H71   C11  C12  109.27  3.000
 1L9  H70   C11  C12  109.34  3.000
 1L9  H71   C11  C10  109.30  3.000
 1L9  H70   C11  C10  109.31  3.000
 1L9  C12   C11  C10  113.38  3.000
 1L9  H73   C12  H72  105.97  3.000
 1L9  H73   C12  C13  109.31  3.000
 1L9  H72   C12  C13  109.34  3.000
 1L9  H73   C12  C11  109.30  3.000
 1L9  H72   C12  C11  109.35  3.000
 1L9  C13   C12  C11  113.30  3.000
 1L9  H75   C13  H74  105.96  3.000
 1L9  H75   C13  C14  109.27  3.000
 1L9  H74   C13  C14  109.34  3.000
 1L9  H75   C13  C12  109.29  3.000
 1L9  H74   C13  C12  109.32  3.000
 1L9  C14   C13  C12  113.40  3.000
 1L9  H77   C14  H76  105.97  3.000
 1L9  H77   C14  C15  109.32  3.000
 1L9  H76   C14  C15  109.34  3.000
 1L9  H77   C14  C13  109.31  3.000
 1L9  H76   C14  C13  109.35  3.000
 1L9  C15   C14  C13  113.28  3.000
 1L9  H79   C15  H78  105.95  3.000
 1L9  H79   C15  C16  109.25  3.000
 1L9  H78   C15  C16  109.35  3.000
 1L9  H79   C15  C14  109.27  3.000
 1L9  H78   C15  C14  109.32  3.000
 1L9  C16   C15  C14  113.43  3.000
 1L9  H81   C16  H80  105.96  3.000
 1L9  H81   C16  C17  109.30  3.000
 1L9  H80   C16  C17  109.28  3.000
 1L9  H81   C16  C15  109.37  3.000
 1L9  H80   C16  C15  109.38  3.000
 1L9  C17   C16  C15  113.29  3.000
 1L9  H83   C17  H82  105.97  3.000
 1L9  H83   C17  C18  109.42  3.000
 1L9  H82   C17  C18  109.59  3.000
 1L9  H83   C17  C16  109.22  3.000
 1L9  H82   C17  C16  109.29  3.000
 1L9  C18   C17  C16  113.09  3.000
 1L9  H86   C18  H85  107.50  3.000
 1L9  H86   C18  H84  107.59  3.000
 1L9  H85   C18  H84  107.59  3.000
 1L9  H86   C18  C17  111.32  3.000
 1L9  H85   C18  C17  111.15  3.000
 1L9  H84   C18  C17  111.49  3.000
 1L9  H88   C1   H87  107.21  3.000
 1L9  H88   C1   O1A  111.37  3.000
 1L9  H87   C1   O1A  110.77  3.000
 1L9  H88   C1   C2   107.61  3.000
 1L9  H87   C1   C2   110.67  3.000
 1L9  O1A   C1   C2   109.15  3.000
 1L9  C1A   O1A  C1   114.26  3.000
 1L9  H89   C1A  C2A  109.91  3.000
 1L9  H89   C1A  O6A  104.91  3.000
 1L9  C2A   C1A  O6A  109.65  3.000
 1L9  H89   C1A  O1A  110.90  3.000
 1L9  O6A   C1A  O1A  112.12  3.000
 1L9  C2A   C1A  O1A  109.27  3.000
 1L9  C5M   O6A  C1A  114.10  3.000
 1L9  H90   C2A  C3A  108.19  3.000
 1L9  H90   C2A  O2A  110.92  3.000
 1L9  C3A   C2A  O2A  108.01  3.000
 1L9  H90   C2A  C1A  106.61  3.000
 1L9  C3A   C2A  C1A  110.44  3.000
 1L9  O2A   C2A  C1A  112.60  3.000
 1L9  H91   O2A  C2A  108.90  3.000
 1L9  H92   C3A  C4A  107.66  3.000
 1L9  H92   C3A  O3A  110.73  3.000
 1L9  C4A   C3A  O3A  107.60  3.000
 1L9  H92   C3A  C2A  108.81  3.000
 1L9  C4A   C3A  C2A  110.17  3.000
 1L9  O3A   C3A  C2A  111.79  3.000
 1L9  H93   O3A  C3A  108.35  3.000
 1L9  H94   C4A  C5M  107.74  3.000
 1L9  H94   C4A  O4A  111.15  3.000
 1L9  C5M   C4A  O4A  108.96  3.000
 1L9  H94   C4A  C3A  108.30  3.000
 1L9  O4A   C4A  C3A  112.16  3.000
 1L9  C5M   C4A  C3A  108.40  3.000
 1L9  H95   O4A  C4A  107.98  3.000
 1L9  H96   C5M  C6A  107.78  3.000
 1L9  H96   C5M  C4A  106.68  3.000
 1L9  C6A   C5M  C4A  112.67  3.000
 1L9  H96   C5M  O6A  110.63  3.000
 1L9  C6A   C5M  O6A  107.65  3.000
 1L9  C4A   C5M  O6A  111.38  3.000
 1L9  H98   C6A  H97  108.58  3.000
 1L9  H98   C6A  OAZ  110.43  3.000
 1L9  H97   C6A  OAZ  110.44  3.000
 1L9  H98   C6A  C5M  111.69  3.000
 1L9  H97   C6A  C5M  109.51  3.000
 1L9  OAZ   C6A  C5M  106.19  3.000
 1L9  CCI   OAZ  C6A  117.91  3.000
 1L9  NCJ   CCI  OCK  126.61  3.000
 1L9  OCK   CCI  OAZ  124.21  3.000
 1L9  NCJ   CCI  OAZ  109.19  3.000
 1L9  H99   NCJ  CCU  115.83  3.000
 1L9  H99   NCJ  CCI  116.26  3.000
 1L9  CCU   NCJ  CCI  127.69  3.000
 1L9  CCT   CCU  CCL  118.73  3.000
 1L9  CCL   CCU  NCJ  116.76  3.000
 1L9  CCT   CCU  NCJ  124.48  3.000
 1L9  H100  CCL  CCQ  119.03  3.000
 1L9  H100  CCL  CCU  119.81  3.000
 1L9  CCQ   CCL  CCU  121.16  3.000
 1L9  H101  CCQ  CCR  120.94  3.000
 1L9  H101  CCQ  CCL  119.73  3.000
 1L9  CCR   CCQ  CCL  119.33  3.000
 1L9  CCS   CCR  CL1  119.71  3.000
 1L9  CL1   CCR  CCQ  119.94  3.000
 1L9  CCS   CCR  CCQ  120.35  3.000
 1L9  H102  CCS  CCT  119.21  3.000
 1L9  H102  CCS  CCR  120.47  3.000
 1L9  CCT   CCS  CCR  120.32  3.000
 1L9  H103  CCT  CCS  118.53  3.000
 1L9  H103  CCT  CCU  121.36  3.000
 1L9  CCS   CCT  CCU  120.11  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
 1L9  CONST_01  CCR   CCS  CCT  CCU     0.00   0.0  0
 1L9  CONST_02  CCR   CCQ  CCL  CCU     0.00   0.0  0
 1L9  CONST_03  CCS   CCT  CCU  CCL     0.00   0.0  0
 1L9  CONST_04  CCS   CCR  CCQ  CCL     0.00   0.0  0
 1L9  CONST_05  CCT   CCS  CCR  CCQ     0.00   0.0  0
 1L9  CONST_06  CCT   CCU  CCL  CCQ     0.00   0.0  0
 1L9  CONST_07  CCS   CCT  CCU  NCJ   180.00   0.0  0
 1L9  CONST_08  CCQ   CCL  CCU  NCJ   180.00   0.0  0
 1L9  CONST_09  CL1   CCR  CCQ  CCL   180.00   0.0  0
 1L9  CONST_10  CCT   CCS  CCR  CL1   180.00   0.0  0
 1L9  CONST_11  H102  CCS  CCT  CCU   180.00   0.0  0
 1L9  CONST_12  H101  CCQ  CCL  CCU   180.00   0.0  0
 1L9  CONST_13  H103  CCT  CCU  CCL   180.00   0.0  0
 1L9  CONST_14  H100  CCL  CCQ  CCR   180.00   0.0  0
 1L9  CONST_15  CCT   CCU  NCJ  CCI     0.00   0.0  0
 1L9  CONST_16  CCL   CCU  NCJ  CCI   180.00   0.0  0
 1L9  CONST_17  H99   NCJ  CCU  CCL     0.00   0.0  0
 1L9  CONST_18  CCU   NCJ  CCI  OAZ   180.00   0.0  0
 1L9  CONST_19  CCU   NCJ  CCI  OCK     0.00   0.0  0
 1L9  CONST_20  C2    N2   CAA  CAB   180.00   0.0  0
 1L9  CONST_21  C2    N2   CAA  OAA     0.00   0.0  0
 1L9  CONST_22  H52   N2   CAA  CAB     0.00   0.0  0
 1L9  Var_01    H87   C1   O1A  C1A    74.57  30.0  3
 1L9  Var_02    CAW   CAX  CAY  CAZ   179.99  30.0  3
 1L9  Var_03    CAV   CAW  CAX  CAY   179.81  30.0  3
 1L9  Var_04    CAU   CAV  CAW  CAX  -180.00  30.0  3
 1L9  Var_05    CAT   CAU  CAV  CAW   179.67  30.0  3
 1L9  Var_06    CAS   CAT  CAU  CAV  -179.94  30.0  3
 1L9  Var_07    CAR   CAS  CAT  CAU   179.51  30.0  3
 1L9  Var_08    CAQ   CAR  CAS  CAT  -179.84  30.0  3
 1L9  Var_09    CAP   CAQ  CAR  CAS   179.29  30.0  1
 1L9  Var_10    CAO   CAP  CAQ  CAR  -179.67  30.0  1
 1L9  Var_11    CAN   CAO  CAP  CAQ   178.97  30.0  1
 1L9  Var_12    CAM   CAN  CAO  CAP  -179.42  30.0  1
 1L9  Var_13    CAL   CAM  CAN  CAO   178.44  30.0  1
 1L9  Var_14    CAK   CAL  CAM  CAN  -179.13  30.0  1
 1L9  Var_15    CAJ   CAK  CAL  CAM   177.44  30.0  1
 1L9  Var_16    CAI   CAJ  CAK  CAL  -178.93  30.0  3
 1L9  Var_17    CAH   CAI  CAJ  CAK   175.30  30.0  1
 1L9  Var_18    CAG   CAH  CAI  CAJ  -178.35  30.0  3
 1L9  Var_19    CAF   CAG  CAH  CAI   169.23  30.0  1
 1L9  Var_20    CAE   CAF  CAG  CAH  -176.82  30.0  2
 1L9  Var_21    CAD   CAE  CAF  CAG   170.45  30.0  3
 1L9  Var_22    CAC   CAD  CAE  CAF  -177.11  30.0  2
 1L9  Var_23    CAB   CAC  CAD  CAE   173.27  30.0  3
 1L9  Var_24    CAA   CAB  CAC  CAD  -158.22  30.0  2
 1L9  Var_25    N2    CAA  CAB  CAC  -148.91  30.0  3
 1L9  Var_26    C7    C6   C5   C4    178.45  30.0  1
 1L9  Var_27    C8    C7   C6   C5    179.75  30.0  2
 1L9  Var_28    C9    C8   C7   C6    179.72  30.0  1
 1L9  Var_29    C10   C9   C8   C7    179.86  30.0  2
 1L9  Var_30    C11   C10  C9   C8    179.79  30.0  1
 1L9  Var_31    C12   C11  C10  C9    179.88  30.0  1
 1L9  Var_32    C13   C12  C11  C10   179.86  30.0  1
 1L9  Var_33    C14   C13  C12  C11   179.85  30.0  1
 1L9  Var_34    C15   C14  C13  C12   179.96  30.0  3
 1L9  Var_35    C16   C15  C14  C13   179.79  30.0  1
 1L9  Var_36    C17   C16  C15  C14  -179.82  30.0  1
 1L9  Var_37    C18   C17  C16  C15   179.73  30.0  3
 1L9  Var_38    NCJ   CCI  OAZ  C6A  -172.06  30.0  3
 1L9  Var_39    H1    CAZ  CAY  CAX    59.75  30.0  3
 1L9  Var_40    H84   C18  C17  C16  -179.06  30.0  3
 1L9  Var_41    H97   C6A  OAZ  CCI    47.13  30.0  2

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
 1L9  chir_01  C2   C3   N2   C1   negativ
 1L9  chir_02  C3   O3   C2   C4   negativ
 1L9  chir_03  C4   O4   C3   C5   negativ
 1L9  chir_04  C1A  O1A  O6A  C2A  negativ
 1L9  chir_05  C2A  O2A  C1A  C3A  negativ
 1L9  chir_06  C3A  O3A  C2A  C4A  positiv
 1L9  chir_07  C4A  O4A  C3A  C5M  positiv
 1L9  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
 1L9  plan-1  NCJ   0.020
 1L9  plan-1  CCU   0.020
 1L9  plan-1  CCL   0.020
 1L9  plan-1  CCQ   0.020
 1L9  plan-1  CCR   0.020
 1L9  plan-1  CL1   0.020
 1L9  plan-1  CCS   0.020
 1L9  plan-1  CCT   0.020
 1L9  plan-1  H100  0.020
 1L9  plan-1  H101  0.020
 1L9  plan-1  H102  0.020
 1L9  plan-1  H103  0.020
 1L9  plan-2  CCI   0.020
 1L9  plan-2  NCJ   0.020
 1L9  plan-2  CCU   0.020
 1L9  plan-2  H99   0.020
 1L9  plan-3  CAB   0.020
 1L9  plan-3  CAA   0.020
 1L9  plan-3  OAA   0.020
 1L9  plan-3  N2    0.020
 1L9  plan-3  C2    0.020
 1L9  plan-3  H52   0.020
 1L9  plan-4  OAZ   0.020
 1L9  plan-4  CCI   0.020
 1L9  plan-4  OCK   0.020
 1L9  plan-4  NCJ   0.020

