# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 08:51:09 2022
#   Inital geometry file: a 190 line input string
#   Ligand name: N-methyl-L-alanyl-3-methyl-L-valyl-(4S)-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]2CCCc3ccccc23)Oc4ccccc4)C(C)(C)C
#
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
 997  997  N-methyl-L-alanyl-3-methyl-L-valyl-(4S)-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide  ligand  81  39  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_997
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
 997  C1    C  CR66  0   0.067  -4.6858   1.0003  -0.2945
 997  C2    C  CR16  0  -0.129  -4.2665  -0.4542  -0.1513
 997  C3    C  CR66  0   0.072  -5.9991   1.3414  -0.6323
 997  C4    C  CR16  0  -0.313  -3.7616   2.0147  -0.0401
 997  N5    N  NH1   0  -0.635  -2.9053  -0.6638  -0.5948
 997  C6    C  C     0  -0.441  -5.2188  -1.4061  -0.8655
 997  C7    C  C     0  -0.497  -7.0387   0.2974  -0.9535
 997  C8    C  CR16  0  -0.303  -6.3495   2.6904  -0.7029
 997  C9    C  CR16  0  -0.265  -4.1234   3.3498  -0.1141
 997  C10   C  C     0   0.571  -1.8838  -0.9727   0.2154
 997  C11   C  C     0  -0.455  -6.6542  -1.0939  -0.4749
 997  C12   C  CR16  0  -0.256  -5.4283   3.6916  -0.4469
 997  C13   C  CR15  0  -0.193  -0.5587  -1.2188  -0.4994
 997  O14   O  O     0  -0.482  -1.9822  -1.1160   1.4237
 997  N15   N  NR5   0  -0.477   0.5554  -0.6893   0.2708
 997  C16   C  CH2   0  -0.498  -0.2545  -2.7152  -0.5959
 997  C17   C  C     0   0.580   0.6222   0.6359   0.4867
 997  C18   C  CH2   0  -0.294   1.5617  -1.6924   0.5638
 997  C19   C  CR15  0   0.002   1.2608  -2.7648  -0.4852
 997  C20   C  CH1   0  -0.127   1.7628   1.1911   1.3437
 997  O21   O  O     0  -0.479  -0.2220   1.3887   0.0219
 997  N22   N  NH1   0  -0.645   2.3102   2.3441   0.6713
 997  C23   C  CT    0  -0.141   1.3162   1.5275   2.7919
 997  C24   C  C     0   0.568   2.8820   2.2222  -0.5378
 997  C25   C  CH3   0  -0.648   0.2222   2.5960   2.8509
 997  C26   C  CH3   0  -0.669   0.7979   0.2474   3.4502
 997  C27   C  CH3   0  -0.637   2.5441   2.0137   3.5680
 997  C28   C  CH1   0  -0.215   3.1799   3.5248  -1.2619
 997  O29   O  O     0  -0.489   3.1053   1.1324  -1.0472
 997  N30   N  NH1   0  -0.588   4.4694   3.4083  -1.9107
 997  C31   C  CH3   0  -0.674   1.9941   3.8239  -2.1888
 997  CNM   C  CH3   0  -0.521   4.9503   4.6378  -2.5067
 997  OQ2   O  O2    0  -0.486   1.6626  -4.0597  -0.1090
 997  C     C  CR6   0   0.387   2.9634  -4.4216  -0.2002
 997  C5    C  CR16  0  -0.370   3.9905  -3.5917  -0.6421
 997  C14   C  CR16  0  -0.241   5.2915  -4.0811  -0.6998
 997  C15   C  CR16  0  -0.280   5.5841  -5.3814  -0.3219
 997  C21   C  CR16  0  -0.240   4.5526  -6.2038   0.1197
 997  C22   C  CR16  0  -0.346   3.2527  -5.7331   0.1804
 997  H43   H  HCR6  0   0.269  -4.2818  -0.7000   0.9137
 997  H35   H  HCR6  0   0.275  -2.7386   1.7603   0.2082
 997  HN5   H  HNH1  0   0.399  -2.7148  -0.5151  -1.5741
 997  HS1   H  H     0   0.227  -5.0991  -1.3079  -1.9500
 997  HS2   H  H     0   0.247  -4.9551  -2.4326  -0.6046
 997  HW1   H  H     0   0.245  -7.1844   0.2748  -2.0389
 997  HW2   H  H     0   0.250  -8.0002   0.5973  -0.5308
 997  H36   H  HCR6  0   0.245  -7.3676   2.9541  -0.9668
 997  H34   H  HCR6  0   0.248  -3.3903   4.1208   0.0866
 997  HV1   H  H     0   0.244  -7.3353  -1.8339  -0.8983
 997  HV2   H  H     0   0.227  -6.7581  -1.1603   0.6126
 997  H33   H  HCR6  0   0.251  -5.7248   4.7310  -0.5071
 997  HPA   H  HCR5  0   0.283  -0.5740  -0.7682  -1.4963
 997  HP1   H  HCH2  0   0.282  -0.6317  -3.1506  -1.5195
 997  HP2   H  HCH2  0   0.267  -0.6915  -3.2551   0.2476
 997  HR1   H  HCH2  0   0.267   2.5655  -1.2834   0.4706
 997  HR2   H  HCH2  0   0.255   1.4463  -2.1078   1.5701
 997  HQ1   H  HCR5  0   0.254   1.7117  -2.4832  -1.4442
 997  HTA   H  HCH1  0   0.273   2.5611   0.4528   1.4423
 997  HN22  H  HNH1  0   0.400   2.0499   3.2640   0.9880
 997  HT11  H  HCH3  0   0.243  -0.7013   2.2671   2.3779
 997  HT12  H  HCH3  0   0.232  -0.0039   2.8219   3.8942
 997  HT13  H  HCH3  0   0.221   0.5200   3.5384   2.3869
 997  HT21  H  HCH3  0   0.228   1.5536  -0.5407   3.4411
 997  HT22  H  HCH3  0   0.238   0.5429   0.4424   4.4930
 997  HT23  H  HCH3  0   0.252  -0.0965  -0.1358   2.9589
 997  HT31  H  HCH3  0   0.230   2.9465   2.9490   3.1759
 997  HT32  H  HCH3  0   0.234   2.2788   2.1886   4.6121
 997  HT33  H  HCH3  0   0.230   3.3456   1.2721   3.5510
 997  HAA   H  HCH1  0   0.251   3.2563   4.3340  -0.5281
 997  H30   H  HNH1  0   0.344   4.4287   2.6788  -2.6112
 997  HB1   H  HCH3  0   0.229   1.8967   3.0482  -2.9507
 997  HB2   H  HCH3  0   0.237   1.0577   3.8692  -1.6312
 997  HB3   H  HCH3  0   0.244   2.1219   4.7809  -2.6933
 997  HM1   H  HCH3  0   0.200   4.3096   5.0621  -3.2896
 997  HM2   H  HCH3  0   0.223   5.0717   5.4002  -1.7345
 997  HM3   H  HCH3  0   0.235   5.9318   4.4630  -2.9474
 997  HD1   H  HCR6  0   0.271   3.8096  -2.5693  -0.9449
 997  HE1   H  HCR6  0   0.261   6.0809  -3.4254  -1.0446
 997  HZ    H  HCR6  0   0.254   6.6000  -5.7505  -0.3670
 997  HE2   H  HCR6  0   0.259   4.7612  -7.2226   0.4198
 997  HD2   H  HCR6  0   0.263   2.4508  -6.3761   0.5221

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
 997  C1   C2    single    1.521  0.020  1.521
 997  C1   C3    aromatic  1.398  0.020  1.398
 997  C1   C4    aromatic  1.396  0.020  1.396
 997  C2   N5    single    1.447  0.020  1.447
 997  C2   C6    single    1.524  0.020  1.524
 997  C2   H43   single    0.970  0.020  1.090
 997  C3   C7    single    1.508  0.020  1.508
 997  C3   C8    aromatic  1.396  0.020  1.396
 997  C4   C9    aromatic  1.385  0.020  1.385
 997  C4   H35   single    0.930  0.020  1.080
 997  N5   C10   single    1.340  0.020  1.340
 997  N5   HN5   single    0.860  0.020  1.020
 997  C6   C11   single    1.520  0.020  1.520
 997  C6   HS1   single    0.970  0.020  1.090
 997  C6   HS2   single    0.970  0.020  1.090
 997  C7   C11   single    1.521  0.020  1.521
 997  C7   HW1   single    0.970  0.020  1.090
 997  C7   HW2   single    0.970  0.020  1.090
 997  C8   C12   aromatic  1.384  0.020  1.384
 997  C8   H36   single    0.930  0.020  1.080
 997  C9   C12   aromatic  1.389  0.020  1.389
 997  C9   H34   single    0.930  0.020  1.080
 997  C10  C13   single    1.526  0.020  1.526
 997  C10  O14   double    1.221  0.020  1.221
 997  C11  HV1   single    0.970  0.020  1.090
 997  C11  HV2   single    0.970  0.020  1.090
 997  C12  H33   single    0.930  0.020  1.080
 997  C13  N15   single    1.454  0.020  1.454
 997  C13  C16   single    1.530  0.020  1.530
 997  C13  HPA   single    0.970  0.020  1.090
 997  N15  C17   single    1.344  0.020  1.344
 997  N15  C18   single    1.451  0.020  1.451
 997  C16  C19   single    1.520  0.020  1.520
 997  C16  HP1   single    0.970  0.020  1.090
 997  C16  HP2   single    0.970  0.020  1.090
 997  C17  C20   single    1.531  0.020  1.531
 997  C17  O21   double    1.223  0.020  1.223
 997  C18  C19   single    1.530  0.020  1.530
 997  C18  HR1   single    0.970  0.020  1.090
 997  C18  HR2   single    0.970  0.020  1.090
 997  C19  OQ2   single    1.407  0.020  1.407
 997  C19  HQ1   single    0.970  0.020  1.090
 997  C20  N22   single    1.443  0.020  1.443
 997  C20  C23   single    1.552  0.020  1.552
 997  C20  HTA   single    0.970  0.020  1.090
 997  N22  C24   single    1.343  0.020  1.343
 997  N22  HN22  single    0.860  0.020  1.020
 997  C23  C25   single    1.530  0.020  1.530
 997  C23  C26   single    1.530  0.020  1.530
 997  C23  C27   single    1.532  0.020  1.532
 997  C24  C28   single    1.520  0.020  1.520
 997  C24  O29   double    1.224  0.020  1.224
 997  C25  HT11  single    0.970  0.020  1.090
 997  C25  HT12  single    0.970  0.020  1.090
 997  C25  HT13  single    0.970  0.020  1.090
 997  C26  HT21  single    0.970  0.020  1.090
 997  C26  HT22  single    0.970  0.020  1.090
 997  C26  HT23  single    0.970  0.020  1.090
 997  C27  HT31  single    0.970  0.020  1.090
 997  C27  HT32  single    0.970  0.020  1.090
 997  C27  HT33  single    0.970  0.020  1.090
 997  C28  N30   single    1.448  0.020  1.448
 997  C28  C31   single    1.535  0.020  1.535
 997  C28  HAA   single    0.970  0.020  1.090
 997  N30  CNM   single    1.448  0.020  1.448
 997  N30  H30   single    0.890  0.020  1.040
 997  C31  HB1   single    0.970  0.020  1.090
 997  C31  HB2   single    0.970  0.020  1.090
 997  C31  HB3   single    0.970  0.020  1.090
 997  CNM  HM1   single    0.970  0.020  1.090
 997  CNM  HM2   single    0.970  0.020  1.090
 997  CNM  HM3   single    0.970  0.020  1.090
 997  OQ2  C     single    1.353  0.020  1.353
 997  C    C5    aromatic  1.392  0.020  1.392
 997  C    C22   aromatic  1.396  0.020  1.396
 997  C5   C14   aromatic  1.391  0.020  1.391
 997  C5   HD1   single    0.930  0.020  1.080
 997  C14  C15   aromatic  1.385  0.020  1.385
 997  C14  HE1   single    0.930  0.020  1.080
 997  C15  C21   aromatic  1.391  0.020  1.391
 997  C15  HZ    single    0.930  0.020  1.080
 997  C21  C22   aromatic  1.384  0.020  1.384
 997  C21  HE2   single    0.930  0.020  1.080
 997  C22  HD2   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
 997  C4    C1   C3    119.25  3.000
 997  C4    C1   C2    119.70  3.000
 997  C3    C1   C2    121.01  3.000
 997  H43   C2   C6    107.90  3.000
 997  H43   C2   N5    106.22  3.000
 997  C6    C2   N5    110.71  3.000
 997  H43   C2   C1    107.63  3.000
 997  C6    C2   C1    112.39  3.000
 997  N5    C2   C1    111.66  3.000
 997  C8    C3   C7    119.04  3.000
 997  C8    C3   C1    118.94  3.000
 997  C7    C3   C1    122.01  3.000
 997  H35   C4   C9    119.04  3.000
 997  H35   C4   C1    119.77  3.000
 997  C9    C4   C1    121.19  3.000
 997  HN5   N5   C10   118.49  3.000
 997  HN5   N5   C2    117.00  3.000
 997  C10   N5   C2    124.42  3.000
 997  HS2   C6   HS1   107.13  3.000
 997  HS2   C6   C11   111.09  3.000
 997  HS1   C6   C11   109.83  3.000
 997  HS2   C6   C2    108.93  3.000
 997  HS1   C6   C2    109.86  3.000
 997  C11   C6   C2    109.96  3.000
 997  HW2   C7   HW1   105.79  3.000
 997  HW2   C7   C11   110.60  3.000
 997  HW1   C7   C11   109.06  3.000
 997  HW2   C7   C3    109.53  3.000
 997  HW1   C7   C3    108.49  3.000
 997  C11   C7   C3    113.08  3.000
 997  H36   C8   C12   119.60  3.000
 997  H36   C8   C3    118.89  3.000
 997  C12   C8   C3    121.51  3.000
 997  H34   C9   C12   120.35  3.000
 997  H34   C9   C4    119.97  3.000
 997  C12   C9   C4    119.68  3.000
 997  O14   C10  C13   120.99  3.000
 997  O14   C10  N5    124.34  3.000
 997  C13   C10  N5    114.58  3.000
 997  HV2   C11  HV1   106.56  3.000
 997  HV2   C11  C7    110.14  3.000
 997  HV1   C11  C7    109.91  3.000
 997  HV2   C11  C6    109.42  3.000
 997  HV1   C11  C6    110.51  3.000
 997  C7    C11  C6    110.23  3.000
 997  H33   C12  C9    120.45  3.000
 997  H33   C12  C8    120.12  3.000
 997  C9    C12  C8    119.43  3.000
 997  HPA   C13  C16   110.37  3.000
 997  HPA   C13  N15   110.08  3.000
 997  C16   C13  N15   103.72  3.000
 997  HPA   C13  C10   110.39  3.000
 997  C16   C13  C10   111.10  3.000
 997  N15   C13  C10   111.01  3.000
 997  C18   N15  C17   127.93  3.000
 997  C18   N15  C13   112.75  3.000
 997  C17   N15  C13   118.82  3.000
 997  HP2   C16  HP1   108.59  3.000
 997  HP2   C16  C19   109.04  3.000
 997  HP1   C16  C19   113.21  3.000
 997  HP2   C16  C13   110.79  3.000
 997  HP1   C16  C13   112.08  3.000
 997  C19   C16  C13   103.03  3.000
 997  O21   C17  C20   120.25  3.000
 997  O21   C17  N15   120.77  3.000
 997  C20   C17  N15   118.98  3.000
 997  HR2   C18  HR1   108.58  3.000
 997  HR2   C18  C19   110.09  3.000
 997  HR1   C18  C19   112.72  3.000
 997  HR2   C18  N15   112.02  3.000
 997  HR1   C18  N15   111.27  3.000
 997  C19   C18  N15   102.11  3.000
 997  HQ1   C19  OQ2   110.66  3.000
 997  HQ1   C19  C18   109.80  3.000
 997  OQ2   C19  C18   113.92  3.000
 997  HQ1   C19  C16   109.74  3.000
 997  OQ2   C19  C16   109.52  3.000
 997  C18   C19  C16   102.89  3.000
 997  HTA   C20  C23   105.82  3.000
 997  HTA   C20  N22   107.77  3.000
 997  C23   C20  N22   111.76  3.000
 997  HTA   C20  C17   110.49  3.000
 997  C23   C20  C17   112.73  3.000
 997  N22   C20  C17   108.16  3.000
 997  HN22  N22  C24   118.43  3.000
 997  HN22  N22  C20   119.04  3.000
 997  C24   N22  C20   120.57  3.000
 997  C27   C23  C26   108.61  3.000
 997  C27   C23  C25   109.39  3.000
 997  C26   C23  C25   108.99  3.000
 997  C27   C23  C20   108.11  3.000
 997  C26   C23  C20   108.51  3.000
 997  C25   C23  C20   113.14  3.000
 997  O29   C24  C28   121.96  3.000
 997  O29   C24  N22   122.23  3.000
 997  C28   C24  N22   115.76  3.000
 997  HT13  C25  HT12  106.51  3.000
 997  HT13  C25  HT11  107.91  3.000
 997  HT12  C25  HT11  107.60  3.000
 997  HT13  C25  C23   113.03  3.000
 997  HT12  C25  C23   109.24  3.000
 997  HT11  C25  C23   112.26  3.000
 997  HT23  C26  HT22  107.57  3.000
 997  HT23  C26  HT21  108.09  3.000
 997  HT22  C26  HT21  107.38  3.000
 997  HT23  C26  C23   112.22  3.000
 997  HT22  C26  C23   109.93  3.000
 997  HT21  C26  C23   111.46  3.000
 997  HT33  C27  HT32  107.59  3.000
 997  HT33  C27  HT31  107.81  3.000
 997  HT32  C27  HT31  107.22  3.000
 997  HT33  C27  C23   111.40  3.000
 997  HT32  C27  C23   109.91  3.000
 997  HT31  C27  C23   112.68  3.000
 997  HAA   C28  C31   108.34  3.000
 997  HAA   C28  N30   107.31  3.000
 997  C31   C28  N30   115.67  3.000
 997  HAA   C28  C24   109.14  3.000
 997  C31   C28  C24   107.66  3.000
 997  N30   C28  C24   108.61  3.000
 997  H30   N30  CNM   109.90  3.000
 997  H30   N30  C28   109.40  3.000
 997  CNM   N30  C28   114.31  3.000
 997  HB3   C31  HB2   107.52  3.000
 997  HB3   C31  HB1   108.15  3.000
 997  HB2   C31  HB1   108.04  3.000
 997  HB3   C31  C28   111.12  3.000
 997  HB2   C31  C28   111.27  3.000
 997  HB1   C31  C28   110.61  3.000
 997  HM3   CNM  HM2   107.32  3.000
 997  HM3   CNM  HM1   107.42  3.000
 997  HM2   CNM  HM1   107.43  3.000
 997  HM3   CNM  N30   109.22  3.000
 997  HM2   CNM  N30   109.79  3.000
 997  HM1   CNM  N30   115.34  3.000
 997  C     OQ2  C19   120.17  3.000
 997  C22   C    C5    119.58  3.000
 997  C22   C    OQ2   115.60  3.000
 997  C5    C    OQ2   124.82  3.000
 997  HD1   C5   C14   118.51  3.000
 997  HD1   C5   C     121.93  3.000
 997  C14   C5   C     119.56  3.000
 997  HE1   C14  C15   120.09  3.000
 997  HE1   C14  C5    118.82  3.000
 997  C15   C14  C5    121.09  3.000
 997  HZ    C15  C21   120.52  3.000
 997  HZ    C15  C14   120.48  3.000
 997  C21   C15  C14   119.00  3.000
 997  HE2   C21  C22   119.28  3.000
 997  HE2   C21  C15   120.10  3.000
 997  C22   C21  C15   120.62  3.000
 997  HD2   C22  C21   120.49  3.000
 997  HD2   C22  C     119.36  3.000
 997  C21   C22  C     120.15  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
 997  CONST_01  C12   C8   C3   C1     0.00   0.0  0
 997  CONST_02  C12   C9   C4   C1     0.00   0.0  0
 997  CONST_03  C9    C4   C1   C3     0.00   0.0  0
 997  CONST_04  C9    C12  C8   C3     0.00   0.0  0
 997  CONST_05  C8    C3   C1   C4     0.00   0.0  0
 997  CONST_06  C8    C12  C9   C4     0.00   0.0  0
 997  CONST_07  C15   C14  C5   C      0.00   0.0  0
 997  CONST_08  C15   C21  C22  C      0.00   0.0  0
 997  CONST_09  C21   C22  C    C5     0.00   0.0  0
 997  CONST_10  C21   C15  C14  C5     0.00   0.0  0
 997  CONST_11  C22   C    C5   C14    0.00   0.0  0
 997  CONST_12  C22   C21  C15  C14    0.00   0.0  0
 997  CONST_13  C14   C5   C    OQ2  180.00   0.0  0
 997  CONST_14  C21   C22  C    OQ2  180.00   0.0  0
 997  CONST_15  H36   C8   C3   C1   180.00   0.0  0
 997  CONST_16  H34   C9   C4   C1   180.00   0.0  0
 997  CONST_17  H35   C4   C1   C2     0.00   0.0  0
 997  CONST_18  H33   C12  C8   C3   180.00   0.0  0
 997  CONST_19  HE1   C14  C5   C    180.00   0.0  0
 997  CONST_20  HE2   C21  C22  C    180.00   0.0  0
 997  CONST_21  HD2   C22  C    C5   180.00   0.0  0
 997  CONST_22  HZ    C15  C14  C5   180.00   0.0  0
 997  CONST_23  HD1   C5   C14  C15  180.00   0.0  0
 997  CONST_24  C13   C10  N5   C2   180.00   0.0  0
 997  CONST_25  C20   C17  N15  C13  180.00   0.0  0
 997  CONST_26  O21   C17  N15  C13    0.00   0.0  0
 997  CONST_27  C20   C17  N15  C18    0.00   0.0  0
 997  CONST_28  O21   C17  N15  C18  180.00   0.0  0
 997  CONST_29  O14   C10  N5   C2     0.00   0.0  0
 997  CONST_30  HN5   N5   C10  C13    0.00   0.0  0
 997  CONST_31  C28   C24  N22  C20  180.00   0.0  0
 997  CONST_32  O29   C24  N22  C20    0.00   0.0  0
 997  CONST_33  HN22  N22  C24  C28    0.00   0.0  0
 997  Var_01    C11   C7   C3   C1    17.37  30.0  1
 997  Var_02    C7    C11  C6   C2    64.20  30.0  1
 997  Var_03    C6    C11  C7   C3   -46.91  30.0  1
 997  Var_04    C19   C18  N15  C13   19.49  30.0  1
 997  Var_05    C5    C    OQ2  C19    0.54  30.0  2
 997  Var_06    HT11  C25  C23  C20   63.81  30.0  3
 997  Var_07    HT21  C26  C23  C20   57.09  30.0  3
 997  Var_08    HT31  C27  C23  C20   64.65  30.0  3
 997  Var_09    HM1   CNM  N30  C28  -60.33  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
 997  chir_01  C2   C1   N5   C6   positiv
 997  chir_02  C13  N15  C10  C16  positiv
 997  chir_03  C19  OQ2  C16  C18  negativ
 997  chir_04  C20  N22  C17  C23  positiv
 997  chir_05  C28  N30  C24  C31  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
 997  plan-1  OQ2   0.020
 997  plan-1  C     0.020
 997  plan-1  C5    0.020
 997  plan-1  C14   0.020
 997  plan-1  C15   0.020
 997  plan-1  C21   0.020
 997  plan-1  C22   0.020
 997  plan-1  HD1   0.020
 997  plan-1  HE1   0.020
 997  plan-1  HZ    0.020
 997  plan-1  HE2   0.020
 997  plan-1  HD2   0.020
 997  plan-2  C1    0.020
 997  plan-2  C2    0.020
 997  plan-2  C3    0.020
 997  plan-2  C4    0.020
 997  plan-2  C7    0.020
 997  plan-2  C8    0.020
 997  plan-2  C9    0.020
 997  plan-2  C12   0.020
 997  plan-2  H35   0.020
 997  plan-2  H36   0.020
 997  plan-2  H34   0.020
 997  plan-2  H33   0.020
 997  plan-3  C2    0.020
 997  plan-3  N5    0.020
 997  plan-3  C10   0.020
 997  plan-3  C13   0.020
 997  plan-3  O14   0.020
 997  plan-3  HN5   0.020
 997  plan-4  C13   0.020
 997  plan-4  N15   0.020
 997  plan-4  C17   0.020
 997  plan-4  C18   0.020
 997  plan-4  C20   0.020
 997  plan-4  O21   0.020
 997  plan-5  C20   0.020
 997  plan-5  N22   0.020
 997  plan-5  C24   0.020
 997  plan-5  C28   0.020
 997  plan-5  O29   0.020
 997  plan-5  HN22  0.020

