# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 00:43:36 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: N-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfonyl)amino]phenyl}carbamoyl)-2-methylphenyl]-1H-1,2,3-triazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(NC(=O)c2ccc(C)c(c2)n3cc(nn3)C(=O)NCc4ccccc4)cc(cc1N[S](C)(=O)=O)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
 337  337  N-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfonyl)amino]phenyl}carbamoyl)-2-methylphenyl]-1H-1,2,3-triazole-4-carboxamide  ligand  76  42  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_337
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
 337  N1    N  NH1   0  -0.757    2.3325   0.7193   0.3860
 337  C4    C  CR6   0   0.224    4.9573  -1.9060   0.6845
 337  C5    C  CR6   0   0.153    4.6365   0.7330  -0.1623
 337  C6    C  CR6   0   0.319    5.8777   0.1078  -0.2923
 337  C7    C  CR16  0  -0.405    6.0336  -1.1984   0.1526
 337  C8    C  CR16  0  -0.281   -9.6287  -1.8331  -1.5481
 337  C10   C  CT    0  -0.177    5.1823  -3.3419   1.1523
 337  C13   C  CH3   0  -0.631    6.2458  -3.3482   2.2585
 337  C15   C  CR16  0  -0.241  -10.5002  -1.7272  -2.6222
 337  C17   C  CR16  0  -0.241  -11.7976  -0.1105  -1.4074
 337  C20   C  CH3   0  -0.797    7.3478  -0.7654  -3.0329
 337  C22   C  CR16  0  -0.296   -0.7103   3.6640   0.9171
 337  C24   C  CH3   0  -0.726   -3.1479   4.2512   0.7924
 337  C26   C  CR6   0  -0.055    0.0876   1.3921   0.8823
 337  C1    C  CR6   0   0.050   -9.8321  -1.0799  -0.3935
 337  C2    C  CR6   0   0.376    3.5481   0.0297   0.3538
 337  C3    C  CR16  0  -0.450    3.7150  -1.2913   0.7694
 337  C9    C  CH3   0  -0.429    4.7102   2.9894   0.4725
 337  C11   C  CH3   0  -0.671    3.9096  -3.9776   1.7112
 337  C12   C  CH3   0  -0.631    5.6691  -4.1894  -0.0306
 337  C14   C  C     0   0.527    1.1650   0.3629   0.9781
 337  C16   C  CR16  0  -0.263  -11.5874  -0.8639  -2.5538
 337  C18   C  CR16  0  -0.293  -10.9217  -0.2175  -0.3340
 337  C23   C  CR6   0   0.108   -2.0341   3.2501   0.8024
 337  C25   C  CR16  0  -0.261    0.3377   2.7587   0.9500
 337  O15   O  O     0  -0.450    0.9689  -0.6965   1.5448
 337  N16   N  NC1   0  -0.848    6.9191   0.8600  -0.8638
 337  S17   S  S     0   1.333    8.1471   0.2001  -1.7745
 337  O18   O  OS    0  -0.650    8.9194  -0.6930  -0.9278
 337  O19   O  OS    0  -0.655    8.8068   1.3386  -2.3883
 337  C47   C  CR16  0  -0.284   -1.2260   0.9541   0.7725
 337  C48   C  CR6   0   0.312   -2.2569   1.8742   0.7153
 337  N49   N  NR5   0  -0.392   -3.5799   1.3797   0.5818
 337  C50   C  CR15  0  -0.034   -4.2250   0.5133   1.3787
 337  N51   N  N     0  -0.075   -4.3397   1.7344  -0.4545
 337  N52   N  N     0  -0.304   -5.4589   1.1265  -0.3413
 337  C53   C  CR5   0   0.024   -5.4428   0.3576   0.7707
 337  C61   C  C     0   0.532   -6.5680  -0.4863   1.2172
 337  O62   O  O     0  -0.489   -6.4695  -1.1817   2.2193
 337  N75   N  NH1   0  -0.644   -7.6627  -0.4250   0.4512
 337  C76   C  CH2   0  -0.315   -8.8662  -1.1767   0.7546
 337  HN1   H  HNH1  0   0.421    2.3147   1.5622  -0.1698
 337  H7    H  HCR6  0   0.275    7.0043  -1.6692   0.0964
 337  H13   H  HCH3  0   0.231    5.9188  -2.7642   3.1208
 337  H13A  H  HCH3  0   0.230    6.4335  -4.3685   2.5981
 337  H13B  H  HCH3  0   0.229    7.1969  -2.9378   1.9180
 337  H15   H  HCR6  0   0.258  -10.3334  -2.3206  -3.5121
 337  H17   H  HCR6  0   0.258  -12.6437   0.5616  -1.3469
 337  H20   H  HCH3  0   0.303    6.7519  -0.1059  -3.6587
 337  H20A  H  HCH3  0   0.315    8.1265  -1.2461  -3.6224
 337  H20B  H  HCH3  0   0.293    6.7154  -1.5226  -2.5745
 337  H22   H  HCR6  0   0.273   -0.4975   4.7215   1.0036
 337  H24   H  HCH3  0   0.267   -3.5238   4.4156  -0.2176
 337  H24A  H  HCH3  0   0.253   -3.9910   3.9292   1.4037
 337  H24B  H  HCH3  0   0.260   -2.8001   5.2072   1.1783
 337  H3    H  HCR6  0   0.283    2.8692  -1.8273   1.1605
 337  H9    H  HCH3  0   0.235    4.0299   2.8392   1.3140
 337  H9A   H  HCH3  0   0.241    5.7363   2.9428   0.8433
 337  H9B   H  HCH3  0   0.255    4.5318   3.9706   0.0394
 337  H11   H  HCH3  0   0.232    3.1107  -4.0268   0.9692
 337  H11A  H  HCH3  0   0.242    4.1216  -4.9995   2.0282
 337  H11B  H  HCH3  0   0.232    3.5344  -3.4374   2.5821
 337  H12   H  HCH3  0   0.226    6.6154  -3.8265  -0.4353
 337  H12A  H  HCH3  0   0.230    5.8253  -5.2229   0.2848
 337  H12B  H  HCH3  0   0.231    4.9391  -4.1931  -0.8420
 337  H16   H  HCR6  0   0.258  -12.2680  -0.7807  -3.3910
 337  H18   H  HCR6  0   0.254  -11.0901   0.3740   0.5582
 337  H25   H  HCR6  0   0.268    1.3454   3.1370   1.0713
 337  HN16  H  HNC1  0   0.426    6.6270   1.7550  -1.2424
 337  H47   H  HCR6  0   0.288   -1.4441  -0.1044   0.7091
 337  H50   H  HCR5  0   0.330   -3.7961   0.1061   2.2781
 337  HN75  H  HNH1  0   0.410   -7.6754   0.2090  -0.3332
 337  H76   H  HCH2  0   0.258   -9.3294  -0.7987   1.6699
 337  H76A  H  HCH2  0   0.260   -8.6010  -2.2197   0.9395
 337  O8    O  O2    0  -0.495    4.4837   2.0284  -0.5648
 337  H8    H  HCR6  0   0.256   -8.7851  -2.5111  -1.6040

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
 337  C2   N1    single    1.398  0.020  1.398
 337  N1   C14   single    1.357  0.020  1.357
 337  N1   HN1   single    0.860  0.020  1.020
 337  C10  C4    single    1.527  0.020  1.527
 337  C7   C4    aromatic  1.394  0.020  1.394
 337  C4   C3    aromatic  1.389  0.020  1.389
 337  C6   C5    aromatic  1.396  0.020  1.396
 337  C5   C2    aromatic  1.395  0.020  1.395
 337  C5   O8    single    1.365  0.020  1.365
 337  C7   C6    aromatic  1.389  0.020  1.389
 337  N16  C6    single    1.406  0.020  1.406
 337  C7   H7    single    0.930  0.020  1.080
 337  C8   C15   aromatic  1.387  0.020  1.387
 337  C8   C1    aromatic  1.393  0.020  1.393
 337  C8   H8    single    0.930  0.020  1.080
 337  C13  C10   single    1.535  0.020  1.535
 337  C12  C10   single    1.534  0.020  1.534
 337  C10  C11   single    1.529  0.020  1.529
 337  C13  H13   single    0.970  0.020  1.090
 337  C13  H13A  single    0.970  0.020  1.090
 337  C13  H13B  single    0.970  0.020  1.090
 337  C15  C16   aromatic  1.390  0.020  1.390
 337  C15  H15   single    0.930  0.020  1.080
 337  C16  C17   aromatic  1.388  0.020  1.388
 337  C18  C17   aromatic  1.390  0.020  1.390
 337  C17  H17   single    0.930  0.020  1.080
 337  C20  S17   single    1.776  0.020  1.776
 337  C20  H20   single    0.970  0.020  1.090
 337  C20  H20A  single    0.970  0.020  1.090
 337  C20  H20B  single    0.970  0.020  1.090
 337  C25  C22   aromatic  1.385  0.020  1.385
 337  C22  C23   aromatic  1.392  0.020  1.392
 337  C22  H22   single    0.930  0.020  1.080
 337  C23  C24   single    1.498  0.020  1.498
 337  C24  H24   single    0.970  0.020  1.090
 337  C24  H24A  single    0.970  0.020  1.090
 337  C24  H24B  single    0.970  0.020  1.090
 337  C25  C26   aromatic  1.391  0.020  1.391
 337  C14  C26   single    1.493  0.020  1.493
 337  C26  C47   aromatic  1.389  0.020  1.389
 337  C76  C1    single    1.504  0.020  1.504
 337  C1   C18   aromatic  1.391  0.020  1.391
 337  C3   C2    aromatic  1.395  0.020  1.395
 337  C3   H3    single    0.930  0.020  1.080
 337  O8   C9    single    1.432  0.020  1.432
 337  C9   H9    single    0.970  0.020  1.090
 337  C9   H9A   single    0.970  0.020  1.090
 337  C9   H9B   single    0.970  0.020  1.090
 337  C11  H11   single    0.970  0.020  1.090
 337  C11  H11A  single    0.970  0.020  1.090
 337  C11  H11B  single    0.970  0.020  1.090
 337  C12  H12   single    0.970  0.020  1.090
 337  C12  H12A  single    0.970  0.020  1.090
 337  C12  H12B  single    0.970  0.020  1.090
 337  C14  O15   double    1.217  0.020  1.217
 337  C16  H16   single    0.930  0.020  1.080
 337  C18  H18   single    0.930  0.020  1.080
 337  C23  C48   aromatic  1.397  0.020  1.397
 337  C25  H25   single    0.930  0.020  1.080
 337  S17  N16   single    1.665  0.020  1.665
 337  N16  HN16  single    0.890  0.020  1.040
 337  O18  S17   double    1.453  0.020  1.453
 337  S17  O19   double    1.452  0.020  1.452
 337  C47  C48   aromatic  1.383  0.020  1.383
 337  C47  H47   single    0.930  0.020  1.080
 337  C48  N49   single    1.419  0.020  1.419
 337  N49  C50   aromatic  1.342  0.020  1.342
 337  N49  N51   aromatic  1.333  0.020  1.333
 337  C50  C53   aromatic  1.370  0.020  1.370
 337  C50  H50   single    0.930  0.020  1.080
 337  N51  N52   aromatic  1.279  0.020  1.279
 337  C53  N52   aromatic  1.352  0.020  1.352
 337  C53  C61   single    1.476  0.020  1.476
 337  O62  C61   double    1.224  0.020  1.224
 337  C61  N75   single    1.337  0.020  1.337
 337  N75  C76   single    1.451  0.020  1.451
 337  N75  HN75  single    0.860  0.020  1.020
 337  C76  H76   single    0.970  0.020  1.090
 337  C76  H76A  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 337  HN1   N1   C14   116.38  3.000
 337  HN1   N1   C2    114.49  3.000
 337  C14   N1   C2    128.96  3.000
 337  C3    C4   C10   121.96  3.000
 337  C3    C4   C7    119.31  3.000
 337  C10   C4   C7    118.73  3.000
 337  O8    C5   C2    120.02  3.000
 337  O8    C5   C6    119.81  3.000
 337  C2    C5   C6    120.17  3.000
 337  N16   C6   C7    123.39  3.000
 337  N16   C6   C5    117.19  3.000
 337  C7    C6   C5    119.42  3.000
 337  H7    C7   C6    119.61  3.000
 337  H7    C7   C4    119.51  3.000
 337  C6    C7   C4    120.88  3.000
 337  H8    C8   C1    119.64  3.000
 337  H8    C8   C15   119.79  3.000
 337  C1    C8   C15   120.57  3.000
 337  C12   C10  C11   108.44  3.000
 337  C11   C10  C13   108.16  3.000
 337  C12   C10  C13   109.49  3.000
 337  C11   C10  C4    112.36  3.000
 337  C12   C10  C4    109.27  3.000
 337  C13   C10  C4    109.08  3.000
 337  H13B  C13  H13A  107.39  3.000
 337  H13B  C13  H13   107.86  3.000
 337  H13A  C13  H13   107.81  3.000
 337  H13B  C13  C10   112.19  3.000
 337  H13A  C13  C10   110.32  3.000
 337  H13   C13  C10   111.08  3.000
 337  H15   C15  C16   120.10  3.000
 337  H15   C15  C8    119.86  3.000
 337  C16   C15  C8    120.04  3.000
 337  H17   C17  C18   119.83  3.000
 337  H17   C17  C16   120.11  3.000
 337  C18   C17  C16   120.05  3.000
 337  H20B  C20  H20A  109.68  3.000
 337  H20B  C20  H20   110.25  3.000
 337  H20A  C20  H20   110.38  3.000
 337  H20B  C20  S17   109.96  3.000
 337  H20A  C20  S17   107.57  3.000
 337  H20   C20  S17   108.95  3.000
 337  H22   C22  C25   119.20  3.000
 337  H22   C22  C23   118.97  3.000
 337  C25   C22  C23   121.82  3.000
 337  H24B  C24  H24A  107.93  3.000
 337  H24B  C24  H24   107.83  3.000
 337  H24A  C24  H24   107.31  3.000
 337  H24B  C24  C23   110.32  3.000
 337  H24A  C24  C23   111.97  3.000
 337  H24   C24  C23   111.31  3.000
 337  C47   C26  C25   118.93  3.000
 337  C47   C26  C14   118.04  3.000
 337  C25   C26  C14   122.98  3.000
 337  C76   C1   C18   120.70  3.000
 337  C18   C1   C8    119.01  3.000
 337  C76   C1   C8    120.27  3.000
 337  C3    C2   C5    119.63  3.000
 337  C3    C2   N1    124.36  3.000
 337  C5    C2   N1    115.99  3.000
 337  H3    C3   C2    119.11  3.000
 337  H3    C3   C4    120.36  3.000
 337  C2    C3   C4    120.53  3.000
 337  H9B   C9   H9A   109.14  3.000
 337  H9B   C9   H9    109.20  3.000
 337  H9A   C9   H9    108.52  3.000
 337  H9B   C9   O8    106.93  3.000
 337  H9A   C9   O8    111.46  3.000
 337  H9    C9   O8    111.54  3.000
 337  H11B  C11  H11A  107.37  3.000
 337  H11B  C11  H11   108.25  3.000
 337  H11A  C11  H11   107.31  3.000
 337  H11B  C11  C10   111.85  3.000
 337  H11A  C11  C10   109.52  3.000
 337  H11   C11  C10   112.31  3.000
 337  H12B  C12  H12A  107.89  3.000
 337  H12B  C12  H12   107.78  3.000
 337  H12A  C12  H12   107.32  3.000
 337  H12B  C12  C10   111.28  3.000
 337  H12A  C12  C10   110.22  3.000
 337  H12   C12  C10   112.17  3.000
 337  O15   C14  C26   120.90  3.000
 337  O15   C14  N1    124.78  3.000
 337  C26   C14  N1    114.32  3.000
 337  H16   C16  C17   120.14  3.000
 337  H16   C16  C15   120.10  3.000
 337  C17   C16  C15   119.76  3.000
 337  H18   C18  C1    119.70  3.000
 337  H18   C18  C17   119.74  3.000
 337  C1    C18  C17   120.56  3.000
 337  C48   C23  C24   122.65  3.000
 337  C48   C23  C22   116.74  3.000
 337  C24   C23  C22   120.61  3.000
 337  H25   C25  C26   121.05  3.000
 337  H25   C25  C22   118.57  3.000
 337  C26   C25  C22   120.32  3.000
 337  HN16  N16  S17   110.97  3.000
 337  HN16  N16  C6    114.22  3.000
 337  S17   N16  C6    123.82  3.000
 337  O19   S17  O18   119.13  3.000
 337  O19   S17  N16   104.81  3.000
 337  O18   S17  N16   108.48  3.000
 337  O19   S17  C20   109.34  3.000
 337  O18   S17  C20   108.53  3.000
 337  N16   S17  C20   105.73  3.000
 337  H47   C47  C48   119.86  3.000
 337  H47   C47  C26   120.23  3.000
 337  C48   C47  C26   119.89  3.000
 337  N49   C48  C47   117.85  3.000
 337  N49   C48  C23   119.87  3.000
 337  C47   C48  C23   122.28  3.000
 337  N51   N49  C50   111.06  3.000
 337  N51   N49  C48   120.80  3.000
 337  C50   N49  C48   128.12  3.000
 337  H50   C50  C53   133.00  3.000
 337  H50   C50  N49   123.28  3.000
 337  C53   C50  N49   103.72  3.000
 337  N52   N51  N49   107.67  3.000
 337  C53   N52  N51   109.44  3.000
 337  C61   C53  N52   124.40  3.000
 337  C61   C53  C50   127.48  3.000
 337  N52   C53  C50   108.11  3.000
 337  N75   C61  O62   124.12  3.000
 337  N75   C61  C53   115.13  3.000
 337  O62   C61  C53   120.75  3.000
 337  HN75  N75  C76   118.54  3.000
 337  HN75  N75  C61   118.98  3.000
 337  C76   N75  C61   122.37  3.000
 337  H76A  C76  H76   106.94  3.000
 337  H76A  C76  N75   109.19  3.000
 337  H76   C76  N75   110.32  3.000
 337  H76A  C76  C1    110.29  3.000
 337  H76   C76  C1    110.18  3.000
 337  N75   C76  C1    109.87  3.000
 337  C9    O8   C5    113.92  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
 337  CONST_01  C5    C6   C7   C4      0.00   0.0  0
 337  CONST_02  C5    C2   C3   C4      0.00   0.0  0
 337  CONST_03  C3    C2   C5   C6      0.00   0.0  0
 337  CONST_04  C3    C4   C7   C6      0.00   0.0  0
 337  CONST_05  C2    C3   C4   C7      0.00   0.0  0
 337  CONST_06  C2    C5   C6   C7      0.00   0.0  0
 337  CONST_07  C17   C16  C15  C8      0.00   0.0  0
 337  CONST_08  C17   C18  C1   C8      0.00   0.0  0
 337  CONST_09  C18   C1   C8   C15     0.00   0.0  0
 337  CONST_10  C18   C17  C16  C15     0.00   0.0  0
 337  CONST_11  C47   C26  C25  C22     0.00   0.0  0
 337  CONST_12  C47   C48  C23  C22     0.00   0.0  0
 337  CONST_13  N49   C48  C23  C22   180.00   0.0  0
 337  CONST_14  C23   C22  C25  C26     0.00   0.0  0
 337  CONST_15  C23   C48  C47  C26     0.00   0.0  0
 337  CONST_16  N49   C48  C47  C26   180.00   0.0  0
 337  CONST_17  C16   C15  C8   C1      0.00   0.0  0
 337  CONST_18  C16   C17  C18  C1      0.00   0.0  0
 337  CONST_21  C48   C23  C22  C25     0.00   0.0  0
 337  CONST_22  C48   C47  C26  C25     0.00   0.0  0
 337  CONST_25  C53   C50  N49  C48   180.00   0.0  0
 337  CONST_26  N52   N51  N49  C48   180.00   0.0  0
 337  CONST_27  N52   C53  C50  N49     0.00   0.0  0
 337  CONST_28  C53   N52  N51  N49     0.00   0.0  0
 337  CONST_29  N52   N51  N49  C50     0.00   0.0  0
 337  CONST_30  N51   N52  C53  C50     0.00   0.0  0
 337  CONST_31  C53   C50  N49  N51     0.00   0.0  0
 337  CONST_32  C6    C5   C2   N1    180.00   0.0  0
 337  CONST_33  C4    C3   C2   N1    180.00   0.0  0
 337  CONST_34  N16   C6   C7   C4    180.00   0.0  0
 337  CONST_35  C10   C4   C7   C6    180.00   0.0  0
 337  CONST_36  O8    C5   C6   C7    180.00   0.0  0
 337  CONST_37  C2    C3   C4   C10   180.00   0.0  0
 337  CONST_38  C76   C1   C8   C15   180.00   0.0  0
 337  CONST_39  C76   C1   C18  C17   180.00   0.0  0
 337  CONST_40  C14   C26  C25  C22   180.00   0.0  0
 337  CONST_41  C25   C22  C23  C24   180.00   0.0  0
 337  CONST_42  C47   C48  C23  C24   180.00   0.0  0
 337  CONST_43  N49   C48  C23  C24     0.00   0.0  0
 337  CONST_44  N16   C6   C5   C2    180.00   0.0  0
 337  CONST_45  O8    C5   C2   C3    180.00   0.0  0
 337  CONST_46  C48   C47  C26  C14   180.00   0.0  0
 337  CONST_47  C61   C53  C50  N49   180.00   0.0  0
 337  CONST_48  C61   C53  N52  N51   180.00   0.0  0
 337  CONST_49  H7    C7   C6   C5    180.00   0.0  0
 337  CONST_50  H3    C3   C2   C5    180.00   0.0  0
 337  CONST_51  H16   C16  C15  C8    180.00   0.0  0
 337  CONST_52  H18   C18  C1   C8    180.00   0.0  0
 337  CONST_53  H17   C17  C16  C15   180.00   0.0  0
 337  CONST_54  H15   C15  C16  C17   180.00   0.0  0
 337  CONST_55  H22   C22  C25  C26   180.00   0.0  0
 337  CONST_56  H8    C8   C15  C16   180.00   0.0  0
 337  CONST_57  H25   C25  C22  C23   180.00   0.0  0
 337  CONST_58  H47   C47  C48  C23   180.00   0.0  0
 337  CONST_59  H50   C50  N49  C48     0.00   0.0  0
 337  CONST_60  C2    N1   C14  C26   180.00   0.0  0
 337  CONST_62  C14   N1   C2   C5    180.00   0.0  0
 337  CONST_64  C14   N1   C2   C3      0.00   0.0  0
 337  CONST_65  HN16  N16  C6   C5      0.00   0.0  0
 337  CONST_66  HN1   N1   C2   C5      0.00   0.0  0
 337  CONST_67  O15   C14  N1   C2      0.00   0.0  0
 337  CONST_68  C76   N75  C61  C53   180.00   0.0  0
 337  CONST_69  HN75  N75  C61  C53     0.00   0.0  0
 337  CONST_70  C76   N75  C61  O62     0.00   0.0  0
 337  Var_01    C25   C26  C14  N1    -36.33  30.0  2
 337  Var_02    C13   C10  C4   C7     59.94  30.0  2
 337  Var_03    N75   C76  C1   C8     76.78  30.0  3
 337  Var_04    O62   C61  C53  C50    -1.94  30.0  2
 337  Var_05    H24   C24  C23  C22   102.57  30.0  2
 337  Var_06    C20   S17  N16  C6     52.49  30.0  2
 337  Var_07    C61   N75  C76  C1   -170.82  30.0  2
 337  Var_08    H13   C13  C10  C4     61.34  30.0  3
 337  Var_09    H12   C12  C10  C4     61.06  30.0  3
 337  Var_10    H11   C11  C10  C4     60.74  30.0  3
 337  Var_11    H9    C9   O8   C5    -59.08  30.0  3
 337  Var_12    H20   C20  S17  N16    62.68  30.0  3

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
 337  plan-1  C48   0.020
 337  plan-1  N49   0.020
 337  plan-1  C50   0.020
 337  plan-1  N51   0.020
 337  plan-1  N52   0.020
 337  plan-1  C53   0.020
 337  plan-1  C61   0.020
 337  plan-1  H50   0.020
 337  plan-2  N1    0.020
 337  plan-2  C4    0.020
 337  plan-2  C5    0.020
 337  plan-2  C6    0.020
 337  plan-2  C7    0.020
 337  plan-2  C10   0.020
 337  plan-2  C2    0.020
 337  plan-2  C3    0.020
 337  plan-2  N16   0.020
 337  plan-2  H7    0.020
 337  plan-2  H3    0.020
 337  plan-2  O8    0.020
 337  plan-3  C8    0.020
 337  plan-3  C15   0.020
 337  plan-3  C17   0.020
 337  plan-3  C1    0.020
 337  plan-3  C16   0.020
 337  plan-3  C18   0.020
 337  plan-3  C76   0.020
 337  plan-3  H15   0.020
 337  plan-3  H17   0.020
 337  plan-3  H16   0.020
 337  plan-3  H18   0.020
 337  plan-3  H8    0.020
 337  plan-4  C22   0.020
 337  plan-4  C24   0.020
 337  plan-4  C26   0.020
 337  plan-4  C14   0.020
 337  plan-4  C23   0.020
 337  plan-4  C25   0.020
 337  plan-4  C47   0.020
 337  plan-4  C48   0.020
 337  plan-4  N49   0.020
 337  plan-4  H22   0.020
 337  plan-4  H25   0.020
 337  plan-4  H47   0.020
 337  plan-5  N1    0.020
 337  plan-5  C26   0.020
 337  plan-5  C2    0.020
 337  plan-5  C14   0.020
 337  plan-5  O15   0.020
 337  plan-5  HN1   0.020
 337  plan-6  C53   0.020
 337  plan-6  C61   0.020
 337  plan-6  O62   0.020
 337  plan-6  N75   0.020
 337  plan-6  C76   0.020
 337  plan-6  HN75  0.020
 337  plan-7  C6    0.020
 337  plan-7  N16   0.020
 337  plan-7  S17   0.020
 337  plan-7  HN16  0.020

