# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 18:29:03 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: 2-[(S)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cncc1[C@](O)(c2oc3c(cc(cc3c4ccccc4)C(=O)NN5CCOCC5)c2)c6ccc(Cl)cc6
#
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
 NH7  NH7  2-[(S)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-carboxamide  ligand  66  39  .  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_NH7
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
 NH7  C2    C   CR15  0   0.087  -4.6529   1.4339   3.6354
 NH7  C7    C   CT    0   0.014  -2.6970  -0.8135   1.5634
 NH7  C10   C   CR5   0   0.370  -1.2611  -0.5043   1.2238
 NH7  C11   C   CR15  0  -0.402  -0.1058  -1.0291   1.6822
 NH7  C12   C   CR56  0   0.099   0.9404  -0.3525   0.9662
 NH7  C13   C   CR16  0  -0.399   2.3309  -0.4094   0.9681
 NH7  C14   C   CR6   0  -0.039   3.0203   0.4489   0.1214
 NH7  C15   C   CR16  0  -0.369   2.3321   1.3556  -0.6988
 NH7  C16   C   CR6   0   0.032   0.9454   1.4272  -0.7366
 NH7  C21   C   CR6   0   0.093  -3.5017  -0.9338   0.2634
 NH7  C22   C   CR16  0  -0.307  -3.8471  -2.1720  -0.2616
 NH7  C24   C   CR6   0  -0.051  -4.9161  -1.1167  -2.1234
 NH7  C31   C   CR6   0   0.089   0.2278   2.3776  -1.6064
 NH7  C32   C   CR16  0  -0.306   0.6972   3.6839  -1.7509
 NH7  C33   C   CR16  0  -0.241   0.0395   4.5857  -2.5742
 NH7  C34   C   CR16  0  -0.263  -1.0992   4.1963  -3.2668
 NH7  C35   C   CR16  0  -0.241  -1.5735   2.8983  -3.1311
 NH7  N1    N   NR5   0  -0.446  -4.5451   0.3288   2.8708
 NH7  N3    N   N     0  -0.447  -3.5281   2.0972   3.7165
 NH7  C4    C   CR15  0  -0.241  -2.6413   1.3848   2.9678
 NH7  C5    C   CR5   0   0.338  -3.2458   0.2821   2.4298
 NH7  C6    C   CH3   0  -0.532  -5.6296  -0.5863   2.5790
 NH7  O8    O   OH1   0  -0.645  -2.7308  -1.9857   2.3351
 NH7  O9    O   O     0  -0.447  -1.0402   0.4525   0.2882
 NH7  C17   C   CR56  0   0.328   0.2928   0.5484   0.1218
 NH7  C23   C   CR16  0  -0.196  -4.5522  -2.2713  -1.4535
 NH7  C25   C   CR16  0  -0.203  -4.5866   0.1316  -1.6180
 NH7  C26   C   CR16  0  -0.267  -3.8827   0.2135  -0.4284
 NH7  CL27  CL  CL    0  -0.125  -5.8002  -1.2311  -3.6084
 NH7  C36   C   CR16  0  -0.298  -0.9174   1.9950  -2.3084
 NH7  C41   C   C     0   0.524   4.5147   0.4763   0.0688
 NH7  O42   O   O     0  -0.466   5.1282   1.5013  -0.1711
 NH7  N43   N   NH1   0  -0.510   5.1057  -0.7161   0.2987
 NH7  N44   N   NT    0  -0.293   6.4764  -0.8395   0.3226
 NH7  C45   C   CH2   0  -0.305   6.9622  -1.6869  -0.7564
 NH7  C46   C   CH2   0  -0.195   8.4784  -1.7357  -0.7031
 NH7  O47   O   O2    0  -0.483   8.9372  -2.1926   0.5494
 NH7  C48   C   CH2   0  -0.196   8.4701  -1.3626   1.5888
 NH7  C49   C   CH2   0  -0.300   6.9536  -1.3057   1.6173
 NH7  H2    H   HCR5  0   0.282  -5.5821   1.7012   4.1170
 NH7  H11   H   HCR5  0   0.279   0.0086  -1.7909   2.4357
 NH7  H13   H   HCR6  0   0.269   2.8446  -1.0880   1.6371
 NH7  H15   H   HCR6  0   0.263   2.9044   2.0074  -1.3461
 NH7  H22   H   HCR6  0   0.255  -3.5901  -3.0938   0.2421
 NH7  H32   H   HCR6  0   0.259   1.5748   4.0048  -1.2033
 NH7  H33   H   HCR6  0   0.260   0.4139   5.5966  -2.6688
 NH7  H34   H   HCR6  0   0.260  -1.6129   4.8991  -3.9095
 NH7  H35   H   HCR6  0   0.258  -2.4562   2.5838  -3.6729
 NH7  H4    H   HCR5  0   0.259  -1.6140   1.6968   2.8531
 NH7  H6    H   HCH3  0   0.261  -5.9998  -0.4451   1.5653
 NH7  H6A   H   HCH3  0   0.266  -5.3047  -1.6155   2.7004
 NH7  H6B   H   HCH3  0   0.271  -6.4408  -0.3931   3.2759
 NH7  HO8   H   HOH1  0   0.465  -2.2838  -2.7015   1.8668
 NH7  H23   H   HCR6  0   0.283  -4.8136  -3.2439  -1.8469
 NH7  H25   H   HCR6  0   0.281  -4.8783   1.0333  -2.1392
 NH7  H26   H   HCR6  0   0.269  -3.6389   1.1948  -0.0429
 NH7  H36   H   HCR6  0   0.252  -1.2923   0.9830  -2.2321
 NH7  HN43  H   HNH1  0   0.400   4.5453  -1.5589   0.3534
 NH7  H45   H   HCH2  0   0.214   6.5565  -2.7084  -0.6854
 NH7  H45A  H   HCH2  0   0.257   6.6478  -1.2671  -1.7132
 NH7  H46   H   HCH2  0   0.245   8.8520  -2.4235  -1.4624
 NH7  H46A  H   HCH2  0   0.210   8.8827  -0.7378  -0.9220
 NH7  H48   H   HCH2  0   0.245   8.8439  -1.7687   2.5293
 NH7  H48A  H   HCH2  0   0.210   8.8668  -0.3440   1.4774
 NH7  H49   H   HCH2  0   0.255   6.6344  -0.6049   2.3903
 NH7  H49A  H   HCH2  0   0.214   6.5448  -2.2966   1.8682

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
 NH7  C2   N1    aromatic  1.348  0.020  1.348
 NH7  C2   N3    aromatic  1.308  0.020  1.308
 NH7  C7   C10   single    1.508  0.020  1.508
 NH7  C7   C21   single    1.534  0.020  1.534
 NH7  C7   C5    single    1.501  0.020  1.501
 NH7  C7   O8    single    1.404  0.020  1.404
 NH7  C10  C11   aromatic  1.349  0.020  1.349
 NH7  C10  O9    aromatic  1.356  0.020  1.356
 NH7  C11  C12   aromatic  1.437  0.020  1.437
 NH7  C12  C13   aromatic  1.392  0.020  1.392
 NH7  C12  C17   aromatic  1.394  0.020  1.394
 NH7  C13  C14   aromatic  1.389  0.020  1.389
 NH7  C14  C15   aromatic  1.403  0.020  1.403
 NH7  C14  C41   single    1.496  0.020  1.496
 NH7  C15  C16   aromatic  1.389  0.020  1.389
 NH7  C16  C31   single    1.475  0.020  1.475
 NH7  C16  C17   aromatic  1.391  0.020  1.391
 NH7  C21  C22   aromatic  1.388  0.020  1.388
 NH7  C21  C26   aromatic  1.393  0.020  1.393
 NH7  C22  C23   aromatic  1.388  0.020  1.388
 NH7  C24  C23   aromatic  1.384  0.020  1.384
 NH7  C24  C25   aromatic  1.386  0.020  1.386
 NH7  C24  CL27  single    1.732  0.020  1.732
 NH7  C31  C32   aromatic  1.396  0.020  1.396
 NH7  C31  C36   aromatic  1.397  0.020  1.397
 NH7  C32  C33   aromatic  1.387  0.020  1.387
 NH7  C33  C34   aromatic  1.388  0.020  1.388
 NH7  C34  C35   aromatic  1.389  0.020  1.389
 NH7  C35  C36   aromatic  1.387  0.020  1.387
 NH7  N1   C5    aromatic  1.373  0.020  1.373
 NH7  N1   C6    single    1.449  0.020  1.449
 NH7  N3   C4    aromatic  1.362  0.020  1.362
 NH7  C4   C5    aromatic  1.368  0.020  1.368
 NH7  O9   C17   aromatic  1.347  0.020  1.347
 NH7  C25  C26   aromatic  1.385  0.020  1.385
 NH7  C41  O42   double    1.218  0.020  1.218
 NH7  C41  N43   single    1.351  0.020  1.351
 NH7  N43  N44   single    1.376  0.020  1.376
 NH7  N44  C45   single    1.455  0.020  1.455
 NH7  N44  C49   single    1.456  0.020  1.456
 NH7  C45  C46   single    1.518  0.020  1.518
 NH7  C46  O47   single    1.410  0.020  1.410
 NH7  O47  C48   single    1.410  0.020  1.410
 NH7  C48  C49   single    1.518  0.020  1.518
 NH7  C2   H2    single    0.930  0.020  1.080
 NH7  C11  H11   single    0.930  0.020  1.080
 NH7  C13  H13   single    0.930  0.020  1.080
 NH7  C15  H15   single    0.930  0.020  1.080
 NH7  C22  H22   single    0.930  0.020  1.080
 NH7  C32  H32   single    0.930  0.020  1.080
 NH7  C33  H33   single    0.930  0.020  1.080
 NH7  C34  H34   single    0.930  0.020  1.080
 NH7  C35  H35   single    0.930  0.020  1.080
 NH7  C4   H4    single    0.930  0.020  1.080
 NH7  C6   H6    single    0.970  0.020  1.090
 NH7  C6   H6A   single    0.970  0.020  1.090
 NH7  C6   H6B   single    0.970  0.020  1.090
 NH7  O8   HO8   single    0.850  0.020  0.980
 NH7  C23  H23   single    0.930  0.020  1.080
 NH7  C25  H25   single    0.930  0.020  1.080
 NH7  C26  H26   single    0.930  0.020  1.080
 NH7  C36  H36   single    0.930  0.020  1.080
 NH7  N43  HN43  single    0.860  0.020  1.020
 NH7  C45  H45   single    0.970  0.020  1.090
 NH7  C45  H45A  single    0.970  0.020  1.090
 NH7  C46  H46   single    0.970  0.020  1.090
 NH7  C46  H46A  single    0.970  0.020  1.090
 NH7  C48  H48   single    0.970  0.020  1.090
 NH7  C48  H48A  single    0.970  0.020  1.090
 NH7  C49  H49   single    0.970  0.020  1.090
 NH7  C49  H49A  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
 NH7  H2    C2   N3   125.91  3.000
 NH7  H2    C2   N1   121.63  3.000
 NH7  N3    C2   N1   112.46  3.000
 NH7  O8    C7   C5   106.47  3.000
 NH7  O8    C7   C21  112.82  3.000
 NH7  C5    C7   C21  110.78  3.000
 NH7  O8    C7   C10  108.54  3.000
 NH7  C5    C7   C10  109.19  3.000
 NH7  C21   C7   C10  108.96  3.000
 NH7  O9    C10  C11  111.68  3.000
 NH7  O9    C10  C7   117.08  3.000
 NH7  C11   C10  C7   131.25  3.000
 NH7  H11   C11  C12  127.15  3.000
 NH7  H11   C11  C10  127.13  3.000
 NH7  C12   C11  C10  105.72  3.000
 NH7  C17   C12  C13  119.43  3.000
 NH7  C17   C12  C11  105.53  3.000
 NH7  C13   C12  C11  135.03  3.000
 NH7  H13   C13  C14  121.91  3.000
 NH7  H13   C13  C12  120.04  3.000
 NH7  C14   C13  C12  118.03  3.000
 NH7  C41   C14  C15  117.24  3.000
 NH7  C41   C14  C13  121.92  3.000
 NH7  C15   C14  C13  120.81  3.000
 NH7  H15   C15  C16  118.72  3.000
 NH7  H15   C15  C14  118.65  3.000
 NH7  C16   C15  C14  122.61  3.000
 NH7  C17   C16  C31  122.87  3.000
 NH7  C17   C16  C15  114.77  3.000
 NH7  C31   C16  C15  122.35  3.000
 NH7  C26   C21  C22  118.60  3.000
 NH7  C26   C21  C7   119.99  3.000
 NH7  C22   C21  C7   121.40  3.000
 NH7  H22   C22  C23  117.36  3.000
 NH7  H22   C22  C21  121.66  3.000
 NH7  C23   C22  C21  120.98  3.000
 NH7  CL27  C24  C25  119.56  3.000
 NH7  CL27  C24  C23  119.62  3.000
 NH7  C25   C24  C23  120.82  3.000
 NH7  C36   C31  C32  118.70  3.000
 NH7  C36   C31  C16  121.26  3.000
 NH7  C32   C31  C16  120.04  3.000
 NH7  H32   C32  C33  119.46  3.000
 NH7  H32   C32  C31  119.84  3.000
 NH7  C33   C32  C31  120.70  3.000
 NH7  H33   C33  C34  120.14  3.000
 NH7  H33   C33  C32  119.68  3.000
 NH7  C34   C33  C32  120.17  3.000
 NH7  H34   C34  C35  120.20  3.000
 NH7  H34   C34  C33  120.23  3.000
 NH7  C35   C34  C33  119.57  3.000
 NH7  H35   C35  C36  119.57  3.000
 NH7  H35   C35  C34  120.08  3.000
 NH7  C36   C35  C34  120.34  3.000
 NH7  C6    N1   C5   128.48  3.000
 NH7  C6    N1   C2   124.90  3.000
 NH7  C5    N1   C2   106.60  3.000
 NH7  C4    N3   C2   105.10  3.000
 NH7  H4    C4   C5   127.71  3.000
 NH7  H4    C4   N3   121.79  3.000
 NH7  C5    C4   N3   110.50  3.000
 NH7  C4    C5   N1   105.34  3.000
 NH7  C4    C5   C7   130.85  3.000
 NH7  N1    C5   C7   123.80  3.000
 NH7  H6B   C6   H6A  108.66  3.000
 NH7  H6B   C6   H6   108.68  3.000
 NH7  H6A   C6   H6   109.19  3.000
 NH7  H6B   C6   N1   108.50  3.000
 NH7  H6A   C6   N1   110.62  3.000
 NH7  H6    C6   N1   111.13  3.000
 NH7  HO8   O8   C7   109.96  3.000
 NH7  C17   O9   C10  107.26  3.000
 NH7  O9    C17  C16  125.85  3.000
 NH7  O9    C17  C12  109.81  3.000
 NH7  C16   C17  C12  124.33  3.000
 NH7  H23   C23  C24  120.72  3.000
 NH7  H23   C23  C22  119.97  3.000
 NH7  C24   C23  C22  119.31  3.000
 NH7  H25   C25  C26  120.12  3.000
 NH7  H25   C25  C24  120.72  3.000
 NH7  C26   C25  C24  119.16  3.000
 NH7  H26   C26  C25  118.31  3.000
 NH7  H26   C26  C21  120.55  3.000
 NH7  C25   C26  C21  121.13  3.000
 NH7  H36   C36  C35  119.15  3.000
 NH7  H36   C36  C31  120.33  3.000
 NH7  C35   C36  C31  120.51  3.000
 NH7  N43   C41  O42  123.77  3.000
 NH7  N43   C41  C14  114.53  3.000
 NH7  O42   C41  C14  121.70  3.000
 NH7  HN43  N43  N44  118.36  3.000
 NH7  HN43  N43  C41  120.09  3.000
 NH7  N44   N43  C41  121.20  3.000
 NH7  C49   N44  C45  111.31  3.000
 NH7  C49   N44  N43  111.74  3.000
 NH7  C45   N44  N43  111.82  3.000
 NH7  H45A  C45  H45  107.90  3.000
 NH7  H45A  C45  C46  109.33  3.000
 NH7  H45   C45  C46  109.62  3.000
 NH7  H45A  C45  N44  109.27  3.000
 NH7  H45   C45  N44  111.67  3.000
 NH7  C46   C45  N44  109.03  3.000
 NH7  H46A  C46  H46  107.94  3.000
 NH7  H46A  C46  O47  110.58  3.000
 NH7  H46   C46  O47  107.62  3.000
 NH7  H46A  C46  C45  109.35  3.000
 NH7  H46   C46  C45  109.76  3.000
 NH7  O47   C46  C45  111.51  3.000
 NH7  C48   O47  C46  110.88  3.000
 NH7  H48A  C48  H48  107.99  3.000
 NH7  H48A  C48  C49  109.14  3.000
 NH7  H48   C48  C49  109.89  3.000
 NH7  H48A  C48  O47  110.58  3.000
 NH7  H48   C48  O47  107.64  3.000
 NH7  C49   C48  O47  111.53  3.000
 NH7  H49A  C49  H49  107.94  3.000
 NH7  H49A  C49  C48  109.97  3.000
 NH7  H49   C49  C48  109.24  3.000
 NH7  H49A  C49  N44  111.66  3.000
 NH7  H49   C49  N44  109.17  3.000
 NH7  C48   C49  N44  108.82  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
 NH7  CONST_01  C4    C5   N1   C2      0.00   0.0  0
 NH7  CONST_02  C5    C4   N3   C2      0.00   0.0  0
 NH7  CONST_03  C13   C12  C11  C10   180.00   0.0  0
 NH7  CONST_04  C17   C12  C11  C10     0.00   0.0  0
 NH7  CONST_05  C12   C17  O9   C10     0.00   0.0  0
 NH7  CONST_06  C16   C17  O9   C10   180.00   0.0  0
 NH7  CONST_07  C17   O9   C10  C11     0.00   0.0  0
 NH7  CONST_08  C14   C13  C12  C11   180.00   0.0  0
 NH7  CONST_09  C16   C17  C12  C11   180.00   0.0  0
 NH7  CONST_10  O9    C17  C12  C11     0.00   0.0  0
 NH7  CONST_11  O9    C10  C11  C12     0.00   0.0  0
 NH7  CONST_12  C15   C14  C13  C12     0.00   0.0  0
 NH7  CONST_13  C15   C16  C17  C12     0.00   0.0  0
 NH7  CONST_14  C31   C16  C17  C12   180.00   0.0  0
 NH7  CONST_15  C16   C17  C12  C13     0.00   0.0  0
 NH7  CONST_16  O9    C17  C12  C13   180.00   0.0  0
 NH7  CONST_17  C16   C15  C14  C13     0.00   0.0  0
 NH7  CONST_18  C17   C12  C13  C14     0.00   0.0  0
 NH7  CONST_19  C31   C16  C15  C14   180.00   0.0  0
 NH7  CONST_20  C17   C16  C15  C14     0.00   0.0  0
 NH7  CONST_23  O9    C17  C16  C15   180.00   0.0  0
 NH7  CONST_24  C33   C32  C31  C16   180.00   0.0  0
 NH7  CONST_25  C35   C36  C31  C16   180.00   0.0  0
 NH7  CONST_26  C24   C23  C22  C21     0.00   0.0  0
 NH7  CONST_27  C24   C25  C26  C21     0.00   0.0  0
 NH7  CONST_28  C25   C26  C21  C22     0.00   0.0  0
 NH7  CONST_29  C25   C24  C23  C22     0.00   0.0  0
 NH7  CONST_30  O9    C17  C16  C31     0.00   0.0  0
 NH7  CONST_31  C34   C33  C32  C31     0.00   0.0  0
 NH7  CONST_32  C34   C35  C36  C31     0.00   0.0  0
 NH7  CONST_34  C35   C36  C31  C32     0.00   0.0  0
 NH7  CONST_35  C35   C34  C33  C32     0.00   0.0  0
 NH7  CONST_36  C36   C31  C32  C33     0.00   0.0  0
 NH7  CONST_37  C36   C35  C34  C33     0.00   0.0  0
 NH7  CONST_38  C4    N3   C2   N1      0.00   0.0  0
 NH7  CONST_39  N3    C4   C5   N1      0.00   0.0  0
 NH7  CONST_40  C5    N1   C2   N3      0.00   0.0  0
 NH7  CONST_42  C26   C21  C22  C23     0.00   0.0  0
 NH7  CONST_43  C26   C25  C24  C23     0.00   0.0  0
 NH7  CONST_44  C7    C5   N1   C2    180.00   0.0  0
 NH7  CONST_45  C12   C11  C10  C7    180.00   0.0  0
 NH7  CONST_46  C17   O9   C10  C7    180.00   0.0  0
 NH7  CONST_47  C23   C22  C21  C7    180.00   0.0  0
 NH7  CONST_48  C25   C26  C21  C7    180.00   0.0  0
 NH7  CONST_49  N3    C4   C5   C7    180.00   0.0  0
 NH7  CONST_50  C41   C14  C13  C12   180.00   0.0  0
 NH7  CONST_51  C41   C14  C15  C16   180.00   0.0  0
 NH7  CONST_52  CL27  C24  C23  C22   180.00   0.0  0
 NH7  CONST_53  C6    N1   C2   N3    180.00   0.0  0
 NH7  CONST_54  C6    N1   C5   C4    180.00   0.0  0
 NH7  CONST_55  CL27  C24  C25  C26   180.00   0.0  0
 NH7  CONST_56  H4    C4   N3   C2    180.00   0.0  0
 NH7  CONST_57  H13   C13  C12  C11     0.00   0.0  0
 NH7  CONST_58  H11   C11  C12  C13     0.00   0.0  0
 NH7  CONST_59  H15   C15  C14  C13   180.00   0.0  0
 NH7  CONST_60  H32   C32  C31  C16     0.00   0.0  0
 NH7  CONST_61  H36   C36  C31  C16     0.00   0.0  0
 NH7  CONST_62  H23   C23  C22  C21   180.00   0.0  0
 NH7  CONST_63  H25   C25  C26  C21   180.00   0.0  0
 NH7  CONST_64  H26   C26  C21  C22   180.00   0.0  0
 NH7  CONST_65  H22   C22  C23  C24   180.00   0.0  0
 NH7  CONST_66  H33   C33  C32  C31   180.00   0.0  0
 NH7  CONST_67  H35   C35  C36  C31   180.00   0.0  0
 NH7  CONST_68  H34   C34  C33  C32   180.00   0.0  0
 NH7  CONST_69  H2    C2   N3   C4    180.00   0.0  0
 NH7  CONST_70  N44   N43  C41  C14   180.00   0.0  0
 NH7  CONST_71  N44   N43  C41  O42     0.00   0.0  0
 NH7  CONST_72  HN43  N43  C41  C14     0.00   0.0  0
 NH7  Var_01    O47   C46  C45  N44    56.85  30.0  1
 NH7  Var_02    O47   C48  C49  N44   -57.21  30.0  1
 NH7  Var_03    C48   C49  N44  C45    56.52  30.0  1
 NH7  Var_04    C49   N44  C45  C46   -56.41  30.0  1
 NH7  Var_05    C49   C48  O47  C46    58.72  30.0  1
 NH7  Var_06    O42   C41  C14  C13  -147.94  30.0  2
 NH7  Var_07    C45   N44  N43  C41  -115.46  30.0  2
 NH7  Var_08    H6    C6   N1   C2    104.26  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
 NH7  chir_01  C7  C21  C5  C10  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
 NH7  plan-1  C2    0.020
 NH7  plan-1  C7    0.020
 NH7  plan-1  N1    0.020
 NH7  plan-1  N3    0.020
 NH7  plan-1  C4    0.020
 NH7  plan-1  C5    0.020
 NH7  plan-1  C6    0.020
 NH7  plan-1  H2    0.020
 NH7  plan-1  H4    0.020
 NH7  plan-2  C7    0.020
 NH7  plan-2  C21   0.020
 NH7  plan-2  C22   0.020
 NH7  plan-2  C24   0.020
 NH7  plan-2  C23   0.020
 NH7  plan-2  C25   0.020
 NH7  plan-2  C26   0.020
 NH7  plan-2  CL27  0.020
 NH7  plan-2  H22   0.020
 NH7  plan-2  H23   0.020
 NH7  plan-2  H25   0.020
 NH7  plan-2  H26   0.020
 NH7  plan-3  C16   0.020
 NH7  plan-3  C31   0.020
 NH7  plan-3  C32   0.020
 NH7  plan-3  C33   0.020
 NH7  plan-3  C34   0.020
 NH7  plan-3  C35   0.020
 NH7  plan-3  C36   0.020
 NH7  plan-3  H32   0.020
 NH7  plan-3  H33   0.020
 NH7  plan-3  H34   0.020
 NH7  plan-3  H35   0.020
 NH7  plan-3  H36   0.020
 NH7  plan-4  C7    0.020
 NH7  plan-4  C10   0.020
 NH7  plan-4  C11   0.020
 NH7  plan-4  C12   0.020
 NH7  plan-4  C13   0.020
 NH7  plan-4  C14   0.020
 NH7  plan-4  C15   0.020
 NH7  plan-4  C16   0.020
 NH7  plan-4  C31   0.020
 NH7  plan-4  O9    0.020
 NH7  plan-4  C17   0.020
 NH7  plan-4  C41   0.020
 NH7  plan-4  H11   0.020
 NH7  plan-4  H13   0.020
 NH7  plan-4  H15   0.020
 NH7  plan-5  C14   0.020
 NH7  plan-5  C41   0.020
 NH7  plan-5  O42   0.020
 NH7  plan-5  N43   0.020
 NH7  plan-5  N44   0.020
 NH7  plan-5  HN43  0.020

