# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 12:08:14 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c3ccccc3N(Cc4c(OC)ccc5ccccc45)C1=O
#
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
 1RH  1RH  N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide  ligand  74  41  .  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_1RH
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
 1RH  C28  C  CH3   0  -0.424  -0.2598  -2.8186   2.1842
 1RH  O27  O  O2    0  -0.462  -0.1540  -2.4323   0.8293
 1RH  C26  C  CR6   0   0.377   1.0553  -2.3329   0.2545
 1RH  C25  C  CR16  0  -0.352   2.2451  -2.6692   0.9338
 1RH  C24  C  CR16  0  -0.277   3.4470  -2.5496   0.2982
 1RH  C23  C  CR66  0   0.071   3.5279  -2.0883  -1.0298
 1RH  C37  C  CR16  0  -0.275   4.7814  -1.9446  -1.6702
 1RH  C38  C  CR16  0  -0.255   4.8662  -1.4804  -2.9518
 1RH  C39  C  CR16  0  -0.221   3.6856  -1.1447  -3.6459
 1RH  C40  C  CR16  0  -0.319   2.4599  -1.2752  -3.0536
 1RH  C22  C  CR66  0   0.152   2.3296  -1.7478  -1.7201
 1RH  C21  C  CR6   0  -0.059   1.0796  -1.8822  -1.0562
 1RH  C20  C  CH2   0  -0.387  -0.2344  -1.5629  -1.7231
 1RH  N11  N  NT    0  -0.545  -0.8983  -0.4149  -1.1100
 1RH  C9   C  C     0   0.575  -2.0955  -0.5672  -0.4870
 1RH  O10  O  O     0  -0.452  -2.7365  -1.5979  -0.5048
 1RH  C7   C  CH1   0  -0.267  -2.5946   0.6592   0.2845
 1RH  C15  C  CH2   0  -0.256  -1.7462   0.8741   1.5372
 1RH  N6   N  NH1   0  -0.628  -3.9588   0.4804   0.6881
 1RH  C5   C  C     0   0.584  -4.9625   0.5335  -0.2101
 1RH  O8   O  O     0  -0.478  -4.7969   0.9116  -1.3585
 1RH  C3   C  CH1   0  -0.215  -6.3136   0.0558   0.2973
 1RH  C4   C  CH3   0  -0.640  -6.4594  -1.4274  -0.0695
 1RH  N2   N  NH1   0  -0.577  -7.3378   0.9343  -0.2285
 1RH  C1   C  CH3   0  -0.496  -8.6647   0.6822   0.2954
 1RH  C12  C  CR6   0   0.318  -0.2693   0.8489  -1.1978
 1RH  C16  C  CR16  0  -0.265   0.0821   1.3624  -2.4411
 1RH  C18  C  CR16  0  -0.228   0.6887   2.6031  -2.5442
 1RH  C17  C  CR16  0  -0.228   0.9138   3.3625  -1.4038
 1RH  C19  C  CR16  0  -0.235   0.5486   2.8668  -0.1639
 1RH  C13  C  CR6   0   0.233  -0.0053   1.5969  -0.0483
 1RH  N14  N  NT    0  -0.564  -0.3350   1.0597   1.2170
 1RH  C29  C  C     0   0.515   0.5397   1.0290   2.2720
 1RH  O30  O  O     0  -0.443   0.1139   0.8478   3.4045
 1RH  C31  C  CR6   0  -0.092   1.9920   1.2204   2.0372
 1RH  C32  C  CR16  0  -0.221   2.6838   0.7915   0.9034
 1RH  C33  C  CR16  0  -0.295   4.0462   0.9667   0.7850
 1RH  C34  C  CR6   0   0.350   4.7822   1.5991   1.7976
 1RH  N41  N  NH2   0  -0.839   6.1193   1.8352   1.6533
 1RH  C35  C  CR16  0  -0.294   4.0925   2.0200   2.9450
 1RH  C36  C  CR16  0  -0.240   2.7324   1.8195   3.0597
 1RH  H1   H  HCH3  0   0.224   0.1312  -3.8240   2.3587
 1RH  H2   H  HCH3  0   0.237   0.2496  -2.1190   2.8518
 1RH  H3   H  HCH3  0   0.241  -1.3216  -2.8133   2.4175
 1RH  H4   H  HCR6  0   0.262   2.2186  -3.0157   1.9576
 1RH  H5   H  HCR6  0   0.232   4.3602  -2.8000   0.8238
 1RH  H6   H  HCR6  0   0.226   5.6777  -2.2083  -1.1215
 1RH  H7   H  HCR6  0   0.234   5.8279  -1.3689  -3.4348
 1RH  H8   H  HCR6  0   0.236   3.7497  -0.7778  -4.6621
 1RH  H9   H  HCR6  0   0.208   1.5837  -1.0084  -3.6269
 1RH  H10  H  HCH2  0   0.248  -0.1099  -1.3801  -2.7881
 1RH  H11  H  HCH2  0   0.288  -0.9133  -2.4093  -1.6456
 1RH  H12  H  HCH1  0   0.300  -2.5473   1.5459  -0.3517
 1RH  H13  H  HCH2  0   0.265  -2.1389   1.7433   2.0733
 1RH  H14  H  HCH2  0   0.247  -1.8480   0.0073   2.1916
 1RH  H15  H  HNH1  0   0.373  -4.1388   0.0417   1.5779
 1RH  H16  H  HCH1  0   0.228  -6.3364   0.1448   1.3891
 1RH  H17  H  HCH3  0   0.222  -6.4768  -1.5536  -1.1532
 1RH  H18  H  HCH3  0   0.232  -5.6301  -2.0156   0.3248
 1RH  H19  H  HCH3  0   0.234  -7.3818  -1.8414   0.3368
 1RH  H20  H  HNH1  0   0.333  -7.3507   0.8664  -1.2384
 1RH  H22  H  HCH3  0   0.212  -8.6733   0.8433   1.3751
 1RH  H23  H  HCH3  0   0.229  -9.3642   1.3929  -0.1443
 1RH  H24  H  HCH3  0   0.196  -9.0582  -0.3249   0.1095
 1RH  H25  H  HCR6  0   0.246  -0.1306   0.7936  -3.3369
 1RH  H26  H  HCR6  0   0.238   0.9624   2.9850  -3.5184
 1RH  H27  H  HCR6  0   0.236   1.3623   4.3439  -1.4803
 1RH  H28  H  HCR6  0   0.249   0.7123   3.4570   0.7281
 1RH  H29  H  HCR6  0   0.275   2.1682   0.2903   0.0975
 1RH  H30  H  HCR6  0   0.237   4.5523   0.6032  -0.1017
 1RH  H31  H  HNH2  0   0.356   6.6172   1.2860   0.9727
 1RH  H32  H  HNH2  0   0.355   6.6517   2.0191   2.4873
 1RH  H33  H  HCR6  0   0.218   4.6332   2.5048   3.7489
 1RH  H34  H  HCR6  0   0.242   2.2333   2.1516   3.9607

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
 1RH  C1   N2   single    1.449  0.020  1.449
 1RH  N2   C3   single    1.448  0.020  1.448
 1RH  O8   C5   double    1.220  0.020  1.220
 1RH  C3   C5   single    1.520  0.020  1.520
 1RH  C3   C4   single    1.535  0.020  1.535
 1RH  C5   N6   single    1.348  0.020  1.348
 1RH  C18  C17  aromatic  1.388  0.020  1.388
 1RH  C18  C16  aromatic  1.385  0.020  1.385
 1RH  C17  C19  aromatic  1.384  0.020  1.384
 1RH  N6   C7   single    1.434  0.020  1.434
 1RH  C16  C12  aromatic  1.390  0.020  1.390
 1RH  C7   C15  single    1.528  0.020  1.528
 1RH  C7   C9   single    1.532  0.020  1.532
 1RH  C19  C13  aromatic  1.390  0.020  1.390
 1RH  C12  C13  aromatic  1.397  0.020  1.397
 1RH  C12  N11  single    1.414  0.020  1.414
 1RH  C15  N14  single    1.459  0.020  1.459
 1RH  C13  N14  single    1.414  0.020  1.414
 1RH  C9   N11  single    1.358  0.020  1.358
 1RH  C9   O10  double    1.214  0.020  1.214
 1RH  N11  C20  single    1.461  0.020  1.461
 1RH  N14  C29  single    1.371  0.020  1.371
 1RH  O27  C28  single    1.413  0.020  1.413
 1RH  O27  C26  single    1.343  0.020  1.343
 1RH  C20  C21  single    1.508  0.020  1.508
 1RH  C29  O30  double    1.223  0.020  1.223
 1RH  C29  C31  single    1.484  0.020  1.484
 1RH  C26  C21  aromatic  1.386  0.020  1.386
 1RH  C26  C25  aromatic  1.411  0.020  1.411
 1RH  C31  C32  aromatic  1.396  0.020  1.396
 1RH  C31  C36  aromatic  1.397  0.020  1.397
 1RH  C21  C22  aromatic  1.422  0.020  1.422
 1RH  C32  C33  aromatic  1.379  0.020  1.379
 1RH  C36  C35  aromatic  1.380  0.020  1.380
 1RH  C25  C24  aromatic  1.365  0.020  1.365
 1RH  C33  C34  aromatic  1.402  0.020  1.402
 1RH  C22  C40  aromatic  1.421  0.020  1.421
 1RH  C22  C23  aromatic  1.424  0.020  1.424
 1RH  C35  C34  aromatic  1.403  0.020  1.403
 1RH  C40  C39  aromatic  1.368  0.020  1.368
 1RH  C34  N41  single    1.365  0.020  1.365
 1RH  C24  C23  aromatic  1.408  0.020  1.408
 1RH  C23  C37  aromatic  1.415  0.020  1.415
 1RH  C39  C38  aromatic  1.410  0.020  1.410
 1RH  C37  C38  aromatic  1.366  0.020  1.366
 1RH  C28  H1   single    0.970  0.020  1.090
 1RH  C28  H2   single    0.970  0.020  1.090
 1RH  C28  H3   single    0.970  0.020  1.090
 1RH  C25  H4   single    0.930  0.020  1.080
 1RH  C24  H5   single    0.930  0.020  1.080
 1RH  C37  H6   single    0.930  0.020  1.080
 1RH  C38  H7   single    0.930  0.020  1.080
 1RH  C39  H8   single    0.930  0.020  1.080
 1RH  C40  H9   single    0.930  0.020  1.080
 1RH  C20  H10  single    0.970  0.020  1.090
 1RH  C20  H11  single    0.970  0.020  1.090
 1RH  C7   H12  single    0.970  0.020  1.090
 1RH  C15  H13  single    0.970  0.020  1.090
 1RH  C15  H14  single    0.970  0.020  1.090
 1RH  N6   H15  single    0.860  0.020  1.020
 1RH  C3   H16  single    0.970  0.020  1.090
 1RH  C4   H17  single    0.970  0.020  1.090
 1RH  C4   H18  single    0.970  0.020  1.090
 1RH  C4   H19  single    0.970  0.020  1.090
 1RH  N2   H20  single    0.890  0.020  1.040
 1RH  C1   H22  single    0.970  0.020  1.090
 1RH  C1   H23  single    0.970  0.020  1.090
 1RH  C1   H24  single    0.970  0.020  1.090
 1RH  C16  H25  single    0.930  0.020  1.080
 1RH  C18  H26  single    0.930  0.020  1.080
 1RH  C17  H27  single    0.930  0.020  1.080
 1RH  C19  H28  single    0.930  0.020  1.080
 1RH  C32  H29  single    0.930  0.020  1.080
 1RH  C33  H30  single    0.930  0.020  1.080
 1RH  N41  H31  single    0.890  0.020  1.040
 1RH  N41  H32  single    0.890  0.020  1.040
 1RH  C35  H33  single    0.930  0.020  1.080
 1RH  C36  H34  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
 1RH  H3   C28  H2   108.73  3.000
 1RH  H3   C28  H1   108.64  3.000
 1RH  H2   C28  H1   108.94  3.000
 1RH  H3   C28  O27  106.11  3.000
 1RH  H2   C28  O27  112.07  3.000
 1RH  H1   C28  O27  112.21  3.000
 1RH  C26  O27  C28  119.88  3.000
 1RH  C21  C26  C25  121.19  3.000
 1RH  C25  C26  O27  122.40  3.000
 1RH  C21  C26  O27  116.40  3.000
 1RH  H4   C25  C24  119.39  3.000
 1RH  H4   C25  C26  120.77  3.000
 1RH  C24  C25  C26  119.84  3.000
 1RH  H5   C24  C23  119.01  3.000
 1RH  H5   C24  C25  119.75  3.000
 1RH  C23  C24  C25  121.23  3.000
 1RH  C22  C23  C37  120.12  3.000
 1RH  C37  C23  C24  120.73  3.000
 1RH  C22  C23  C24  119.15  3.000
 1RH  H6   C37  C38  120.44  3.000
 1RH  H6   C37  C23  118.62  3.000
 1RH  C38  C37  C23  120.95  3.000
 1RH  H7   C38  C39  120.00  3.000
 1RH  H7   C38  C37  120.61  3.000
 1RH  C39  C38  C37  119.40  3.000
 1RH  H8   C39  C40  119.48  3.000
 1RH  H8   C39  C38  119.56  3.000
 1RH  C40  C39  C38  120.97  3.000
 1RH  H9   C40  C22  120.38  3.000
 1RH  H9   C40  C39  118.26  3.000
 1RH  C22  C40  C39  121.36  3.000
 1RH  C21  C22  C40  123.39  3.000
 1RH  C40  C22  C23  117.21  3.000
 1RH  C21  C22  C23  119.40  3.000
 1RH  C20  C21  C22  122.66  3.000
 1RH  C22  C21  C26  119.19  3.000
 1RH  C20  C21  C26  118.15  3.000
 1RH  H11  C20  H10  105.78  3.000
 1RH  H11  C20  N11  107.33  3.000
 1RH  H10  C20  N11  109.32  3.000
 1RH  H11  C20  C21  110.34  3.000
 1RH  H10  C20  C21  111.65  3.000
 1RH  N11  C20  C21  112.13  3.000
 1RH  C12  N11  C9   121.38  3.000
 1RH  C9   N11  C20  120.33  3.000
 1RH  C12  N11  C20  118.29  3.000
 1RH  C7   C9   O10  120.99  3.000
 1RH  O10  C9   N11  123.64  3.000
 1RH  C7   C9   N11  115.36  3.000
 1RH  H12  C7   N6   107.84  3.000
 1RH  H12  C7   C15  109.84  3.000
 1RH  N6   C7   C15  108.36  3.000
 1RH  H12  C7   C9   110.02  3.000
 1RH  C15  C7   C9   110.15  3.000
 1RH  N6   C7   C9   110.59  3.000
 1RH  H14  C15  H13  107.69  3.000
 1RH  H14  C15  N14  108.85  3.000
 1RH  H13  C15  N14  110.71  3.000
 1RH  H14  C15  C7   109.16  3.000
 1RH  H13  C15  C7   108.31  3.000
 1RH  N14  C15  C7   112.03  3.000
 1RH  H15  N6   C5   118.18  3.000
 1RH  H15  N6   C7   118.20  3.000
 1RH  C5   N6   C7   121.07  3.000
 1RH  C3   C5   O8   122.15  3.000
 1RH  C3   C5   N6   115.28  3.000
 1RH  O8   C5   N6   122.56  3.000
 1RH  H16  C3   N2   107.32  3.000
 1RH  H16  C3   C4   108.34  3.000
 1RH  N2   C3   C4   115.61  3.000
 1RH  H16  C3   C5   109.00  3.000
 1RH  C4   C3   C5   107.96  3.000
 1RH  N2   C3   C5   108.47  3.000
 1RH  H19  C4   H18  107.70  3.000
 1RH  H19  C4   H17  108.23  3.000
 1RH  H18  C4   H17  107.98  3.000
 1RH  H19  C4   C3   111.01  3.000
 1RH  H18  C4   C3   111.26  3.000
 1RH  H17  C4   C3   110.53  3.000
 1RH  H20  N2   C1   109.72  3.000
 1RH  H20  N2   C3   109.30  3.000
 1RH  C1   N2   C3   114.27  3.000
 1RH  H24  C1   H23  107.46  3.000
 1RH  H24  C1   H22  107.46  3.000
 1RH  H23  C1   H22  107.32  3.000
 1RH  H24  C1   N2   115.28  3.000
 1RH  H23  C1   N2   109.18  3.000
 1RH  H22  C1   N2   109.83  3.000
 1RH  C13  C12  C16  119.37  3.000
 1RH  C13  C12  N11  120.76  3.000
 1RH  C16  C12  N11  119.87  3.000
 1RH  H25  C16  C18  119.69  3.000
 1RH  H25  C16  C12  119.76  3.000
 1RH  C18  C16  C12  120.54  3.000
 1RH  H26  C18  C17  120.37  3.000
 1RH  H26  C18  C16  119.62  3.000
 1RH  C17  C18  C16  119.99  3.000
 1RH  H27  C17  C19  119.84  3.000
 1RH  H27  C17  C18  120.36  3.000
 1RH  C19  C17  C18  119.80  3.000
 1RH  H28  C19  C13  119.34  3.000
 1RH  H28  C19  C17  120.21  3.000
 1RH  C13  C19  C17  120.44  3.000
 1RH  N14  C13  C19  120.96  3.000
 1RH  N14  C13  C12  119.29  3.000
 1RH  C19  C13  C12  119.74  3.000
 1RH  C29  N14  C13  123.27  3.000
 1RH  C29  N14  C15  116.45  3.000
 1RH  C13  N14  C15  118.06  3.000
 1RH  C31  C29  O30  120.42  3.000
 1RH  C31  C29  N14  119.99  3.000
 1RH  O30  C29  N14  119.58  3.000
 1RH  C36  C31  C32  117.62  3.000
 1RH  C36  C31  C29  117.27  3.000
 1RH  C32  C31  C29  125.04  3.000
 1RH  H29  C32  C33  117.82  3.000
 1RH  H29  C32  C31  120.80  3.000
 1RH  C33  C32  C31  121.36  3.000
 1RH  H30  C33  C34  119.80  3.000
 1RH  H30  C33  C32  119.28  3.000
 1RH  C34  C33  C32  120.92  3.000
 1RH  C35  C34  N41  121.05  3.000
 1RH  N41  C34  C33  121.03  3.000
 1RH  C35  C34  C33  117.88  3.000
 1RH  H32  N41  H31  113.47  3.000
 1RH  H32  N41  C34  117.52  3.000
 1RH  H31  N41  C34  117.49  3.000
 1RH  H33  C35  C36  119.70  3.000
 1RH  H33  C35  C34  119.71  3.000
 1RH  C36  C35  C34  120.59  3.000
 1RH  H34  C36  C35  118.64  3.000
 1RH  H34  C36  C31  119.76  3.000
 1RH  C35  C36  C31  121.59  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
 1RH  CONST_01  C40  C22  C21  C26   180.00   0.0  0
 1RH  CONST_02  C23  C22  C21  C26     0.00   0.0  0
 1RH  CONST_03  C23  C24  C25  C26     0.00   0.0  0
 1RH  CONST_04  C22  C21  C26  C25     0.00   0.0  0
 1RH  CONST_05  C22  C23  C24  C25     0.00   0.0  0
 1RH  CONST_06  C37  C23  C24  C25   180.00   0.0  0
 1RH  CONST_07  C21  C26  C25  C24     0.00   0.0  0
 1RH  CONST_08  C21  C22  C23  C24     0.00   0.0  0
 1RH  CONST_09  C40  C22  C23  C24   180.00   0.0  0
 1RH  CONST_10  C38  C37  C23  C24   180.00   0.0  0
 1RH  CONST_11  C39  C40  C22  C23     0.00   0.0  0
 1RH  CONST_12  C39  C38  C37  C23     0.00   0.0  0
 1RH  CONST_13  C21  C22  C23  C37   180.00   0.0  0
 1RH  CONST_14  C40  C22  C23  C37     0.00   0.0  0
 1RH  CONST_15  C40  C39  C38  C37     0.00   0.0  0
 1RH  CONST_16  C22  C40  C39  C38     0.00   0.0  0
 1RH  CONST_17  C22  C23  C37  C38     0.00   0.0  0
 1RH  CONST_18  C21  C22  C40  C39   180.00   0.0  0
 1RH  CONST_19  C17  C18  C16  C12     0.00   0.0  0
 1RH  CONST_20  C19  C17  C18  C16     0.00   0.0  0
 1RH  CONST_21  C13  C19  C17  C18     0.00   0.0  0
 1RH  CONST_22  C34  C33  C32  C31     0.00   0.0  0
 1RH  CONST_23  C34  C35  C36  C31     0.00   0.0  0
 1RH  CONST_24  C35  C36  C31  C32     0.00   0.0  0
 1RH  CONST_25  C35  C34  C33  C32     0.00   0.0  0
 1RH  CONST_26  C36  C31  C32  C33     0.00   0.0  0
 1RH  CONST_27  C36  C35  C34  C33     0.00   0.0  0
 1RH  CONST_28  C22  C21  C26  O27   180.00   0.0  0
 1RH  CONST_29  C24  C25  C26  O27   180.00   0.0  0
 1RH  CONST_30  C20  C21  C26  C25   180.00   0.0  0
 1RH  CONST_31  C20  C21  C22  C23   180.00   0.0  0
 1RH  CONST_32  C20  C21  C22  C40     0.00   0.0  0
 1RH  CONST_33  C33  C32  C31  C29   180.00   0.0  0
 1RH  CONST_34  C35  C36  C31  C29   180.00   0.0  0
 1RH  CONST_35  N41  C34  C33  C32   180.00   0.0  0
 1RH  CONST_36  C36  C35  C34  N41   180.00   0.0  0
 1RH  CONST_37  H5   C24  C25  C26   180.00   0.0  0
 1RH  CONST_38  H6   C37  C23  C24     0.00   0.0  0
 1RH  CONST_39  H9   C40  C22  C23   180.00   0.0  0
 1RH  CONST_40  H4   C25  C24  C23   180.00   0.0  0
 1RH  CONST_41  H7   C38  C37  C23   180.00   0.0  0
 1RH  CONST_42  H8   C39  C38  C37   180.00   0.0  0
 1RH  CONST_43  H26  C18  C16  C12   180.00   0.0  0
 1RH  CONST_44  H27  C17  C18  C16   180.00   0.0  0
 1RH  CONST_45  H28  C19  C17  C18   180.00   0.0  0
 1RH  CONST_46  H25  C16  C18  C17   180.00   0.0  0
 1RH  CONST_47  H30  C33  C32  C31   180.00   0.0  0
 1RH  CONST_48  H33  C35  C36  C31   180.00   0.0  0
 1RH  CONST_49  H34  C36  C31  C32   180.00   0.0  0
 1RH  CONST_50  H29  C32  C33  C34   180.00   0.0  0
 1RH  CONST_53  O8   C5   N6   C7      0.00   0.0  0
 1RH  CONST_54  C3   C5   N6   C7    180.00   0.0  0
 1RH  CONST_55  H15  N6   C5   O8    180.00   0.0  0
 1RH  Var_01    N11  C20  C21  C26    66.40  30.0  2
 1RH  Var_02    C32  C31  C29  N14   -33.82  30.0  2
 1RH  Var_03    C21  C26  O27  C28  -176.78  30.0  2
 1RH  Var_04    H1   C28  O27  C26   -62.22  30.0  3
 1RH  Var_05    H22  C1   N2   C3     61.94  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
 1RH  chir_01  C7  N6  C15  C9  negativ
 1RH  chir_02  C3  N2  C4   C5  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
 1RH  plan-1  C29  0.020
 1RH  plan-1  C31  0.020
 1RH  plan-1  C32  0.020
 1RH  plan-1  C33  0.020
 1RH  plan-1  C34  0.020
 1RH  plan-1  N41  0.020
 1RH  plan-1  C35  0.020
 1RH  plan-1  C36  0.020
 1RH  plan-1  H29  0.020
 1RH  plan-1  H30  0.020
 1RH  plan-1  H33  0.020
 1RH  plan-1  H34  0.020
 1RH  plan-2  O27  0.020
 1RH  plan-2  C26  0.020
 1RH  plan-2  C25  0.020
 1RH  plan-2  C24  0.020
 1RH  plan-2  C23  0.020
 1RH  plan-2  C37  0.020
 1RH  plan-2  C38  0.020
 1RH  plan-2  C39  0.020
 1RH  plan-2  C40  0.020
 1RH  plan-2  C22  0.020
 1RH  plan-2  C21  0.020
 1RH  plan-2  C20  0.020
 1RH  plan-2  H4   0.020
 1RH  plan-2  H5   0.020
 1RH  plan-2  H6   0.020
 1RH  plan-2  H7   0.020
 1RH  plan-2  H8   0.020
 1RH  plan-2  H9   0.020
 1RH  plan-3  N11  0.020
 1RH  plan-3  C12  0.020
 1RH  plan-3  C16  0.020
 1RH  plan-3  C18  0.020
 1RH  plan-3  C17  0.020
 1RH  plan-3  C19  0.020
 1RH  plan-3  C13  0.020
 1RH  plan-3  N14  0.020
 1RH  plan-3  H25  0.020
 1RH  plan-3  H26  0.020
 1RH  plan-3  H27  0.020
 1RH  plan-3  H28  0.020
 1RH  plan-4  C20  0.020
 1RH  plan-4  N11  0.020
 1RH  plan-4  C9   0.020
 1RH  plan-4  O10  0.020
 1RH  plan-4  C7   0.020
 1RH  plan-4  C12  0.020
 1RH  plan-5  C7   0.020
 1RH  plan-5  N6   0.020
 1RH  plan-5  C5   0.020
 1RH  plan-5  O8   0.020
 1RH  plan-5  C3   0.020
 1RH  plan-5  H15  0.020
 1RH  plan-6  C15  0.020
 1RH  plan-6  C13  0.020
 1RH  plan-6  N14  0.020
 1RH  plan-6  C29  0.020
 1RH  plan-6  O30  0.020
 1RH  plan-6  C31  0.020
 1RH  plan-7  C34  0.020
 1RH  plan-7  N41  0.020
 1RH  plan-7  H31  0.020
 1RH  plan-7  H32  0.020

