# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 20:27:23 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1nnc(C)n1C2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5ccccc5
#
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
 MRV  MRV  4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide  ligand  78  37  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MRV
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
 MRV  F1   F  F     0  -0.358  -7.9742   1.1734   0.3098
 MRV  O1   O  O     0  -0.483  -4.1313  -1.1850  -1.6818
 MRV  C1   C  CH1   0  -0.122   4.4428   1.2704   0.0214
 MRV  N1   N  NR5   0  -0.504   5.8275   0.8617   0.2220
 MRV  C12  C  CH2   0  -0.472  -0.1706  -1.0526  -0.1523
 MRV  C13  C  CH1   0  -0.134  -1.5772  -1.4454  -0.6044
 MRV  C15  C  CR6   0   0.167  -2.0435  -2.6780   0.1406
 MRV  C16  C  C     0   0.599  -3.7147  -0.2969  -0.9543
 MRV  C17  C  CR16  0  -0.411  -4.5535   0.9018  -0.5485
 MRV  C18  C  CR6   0   0.760  -7.0437   2.1869   0.2975
 MRV  C19  C  CH3   0  -0.639   6.2900  -2.1862  -1.5912
 MRV  F2   F  F     0  -0.355  -7.7361   3.3060   0.6859
 MRV  N2   N  NT    0  -0.405   1.8250   0.3097  -0.6381
 MRV  C2   C  CH1   0  -0.135   2.0521   0.9028   0.6806
 MRV  C20  C  CH3   0  -0.639   5.7795  -2.6857   0.8285
 MRV  C21  C  C     0  -0.437  -5.6821   1.1661  -1.5404
 MRV  C22  C  C     0  -0.447  -5.1193   0.6851   0.8637
 MRV  C23  C  C     0  -0.564  -6.5202   2.3665  -1.1074
 MRV  C24  C  C     0  -0.558  -5.9602   1.8800   1.3036
 MRV  C25  C  CR16  0  -0.310  -2.5759  -2.5870   1.4232
 MRV  C26  C  CR16  0  -0.315  -1.8918  -3.9351  -0.4339
 MRV  C27  C  CR16  0  -0.240  -2.9524  -3.7300   2.1155
 MRV  C28  C  CR16  0  -0.242  -2.2635  -5.0816   0.2563
 MRV  C29  C  CR16  0  -0.272  -2.7965  -4.9823   1.5346
 MRV  C3   C  CH1   0  -0.129   2.4677   1.2856  -1.5186
 MRV  N3   N  N     0  -0.346   7.6510  -0.3073   0.4086
 MRV  C4   C  CR5   0   0.465   6.3843  -0.3781   0.1131
 MRV  N4   N  N     0  -0.351   7.9442   0.9801   0.7189
 MRV  N5   N  NH1   0  -0.655  -2.4755  -0.3232  -0.4281
 MRV  C5   C  CH2   0  -0.418   3.5074   0.6351   1.0520
 MRV  C6   C  CH2   0  -0.424   3.9762   1.0749  -1.4232
 MRV  C7   C  CR5   0   0.394   6.8492   1.6754   0.6068
 MRV  C8   C  CH2   0  -0.475   1.7547   2.4103   0.5096
 MRV  C9   C  CH2   0  -0.476   2.0372   2.6701  -0.9825
 MRV  H1   H  HCH1  0   0.279   4.4336   2.3457   0.2099
 MRV  H2   H  HCH2  0   0.237   0.3739  -0.1759  -2.0232
 MRV  H3   H  HCH2  0   0.200  -0.1890   0.9998  -0.8541
 MRV  H4   H  HCH1  0   0.253   4.6390  -1.4393  -0.4704
 MRV  H5   H  HCH2  0   0.256   0.4778  -1.9256  -0.2496
 MRV  H6   H  HCH2  0   0.238  -0.2017  -0.8071   0.9142
 MRV  H7   H  HCH1  0   0.258  -1.5400  -1.6869  -1.6712
 MRV  H8   H  HCH3  0   0.262   6.4077   3.6743  -0.0318
 MRV  H9   H  HCH3  0   0.261   6.0051   3.3459   1.6525
 MRV  H10  H  HCH3  0   0.277   7.6901   3.5241   1.1673
 MRV  H11  H  HCR6  0   0.261  -3.9029   1.7843  -0.5159
 MRV  H12  H  HCH3  0   0.235   5.7601  -3.0877  -1.9002
 MRV  H13  H  HCH3  0   0.234   6.2132  -1.4575  -2.3992
 MRV  H14  H  HCH3  0   0.230   7.3431  -2.4381  -1.4648
 MRV  H16  H  HCH1  0   0.250   1.4140   0.4418   1.4347
 MRV  H17  H  HCH3  0   0.230   6.8161  -2.9372   1.0527
 MRV  H18  H  HCH3  0   0.234   5.3141  -2.3270   1.7477
 MRV  H19  H  HCH3  0   0.234   5.2664  -3.6001   0.5288
 MRV  H20  H  H     0   0.255  -5.2779   1.3577  -2.5355
 MRV  H21  H  H     0   0.238  -6.3152   0.2804  -1.6241
 MRV  H22  H  H     0   0.245  -5.7195  -0.2291   0.8819
 MRV  H23  H  H     0   0.257  -4.3124   0.5448   1.5848
 MRV  H24  H  H     0   0.269  -7.3527   2.5219  -1.7974
 MRV  H25  H  H     0   0.252  -5.9090   3.2730  -1.1284
 MRV  H26  H  H     0   0.255  -5.3189   2.7610   1.3919
 MRV  H27  H  H     0   0.272  -6.4026   1.7000   2.2860
 MRV  H28  H  HCR6  0   0.240  -2.7067  -1.6180   1.8906
 MRV  H29  H  HCR6  0   0.247  -1.4836  -4.0199  -1.4347
 MRV  H30  H  HCR6  0   0.254  -3.3686  -3.6415   3.1110
 MRV  H31  H  HCR6  0   0.254  -2.1416  -6.0521  -0.2075
 MRV  H32  H  HCR6  0   0.254  -3.0896  -5.8741   2.0734
 MRV  H33  H  HCH1  0   0.248   2.1521   1.1262  -2.5518
 MRV  H34  H  HNH1  0   0.399  -2.1967   0.4214   0.1914
 MRV  H35  H  HCH2  0   0.246   3.6507  -0.4453   1.1060
 MRV  H36  H  HCH2  0   0.248   3.7343   1.0410   2.0407
 MRV  H37  H  HCH2  0   0.249   4.5046   1.7778  -2.0718
 MRV  H38  H  HCH2  0   0.246   4.2035   0.0716  -1.7866
 MRV  H39  H  HCH2  0   0.248   0.7150   2.6263   0.7576
 MRV  H40  H  HCH2  0   0.243   2.3661   3.0262   1.1719
 MRV  H41  H  HCH2  0   0.242   2.8060   3.4288  -1.1420
 MRV  H42  H  HCH2  0   0.249   1.1415   3.0188  -1.4976
 MRV  C10  C  CH2   0  -0.267   0.4253   0.0925  -0.9639
 MRV  C11  C  CH1   0  -0.370   5.6947  -1.6474  -0.2900
 MRV  C14  C  CH3   0  -0.769   6.7236   3.1317   0.8602

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
 MRV  F2   C18  single    1.372  0.020  1.372
 MRV  F1   C18  single    1.376  0.020  1.376
 MRV  C18  C23  single    1.510  0.020  1.510
 MRV  C18  C24  single    1.510  0.020  1.510
 MRV  C23  C21  single    1.527  0.020  1.527
 MRV  C21  C17  single    1.526  0.020  1.526
 MRV  C24  C22  single    1.526  0.020  1.526
 MRV  C14  C7   single    1.484  0.020  1.484
 MRV  C22  C17  single    1.537  0.020  1.537
 MRV  C17  C16  single    1.518  0.020  1.518
 MRV  C8   C2   single    1.546  0.020  1.546
 MRV  C8   C9   single    1.541  0.020  1.541
 MRV  O1   C16  double    1.221  0.020  1.221
 MRV  C7   N4   aromatic  1.302  0.020  1.302
 MRV  C7   N1   aromatic  1.362  0.020  1.362
 MRV  C5   C2   single    1.526  0.020  1.526
 MRV  C5   C1   single    1.530  0.020  1.530
 MRV  C16  N5   single    1.347  0.020  1.347
 MRV  C2   N2   single    1.464  0.020  1.464
 MRV  N4   N3   aromatic  1.356  0.020  1.356
 MRV  N1   C1   single    1.458  0.020  1.458
 MRV  N1   C4   aromatic  1.363  0.020  1.363
 MRV  C1   C6   single    1.531  0.020  1.531
 MRV  C9   C3   single    1.546  0.020  1.546
 MRV  N3   C4   aromatic  1.303  0.020  1.303
 MRV  N5   C13  single    1.448  0.020  1.448
 MRV  C12  C10  single    1.525  0.020  1.525
 MRV  C12  C13  single    1.529  0.020  1.529
 MRV  C4   C11  single    1.500  0.020  1.500
 MRV  N2   C10  single    1.454  0.020  1.454
 MRV  N2   C3   single    1.463  0.020  1.463
 MRV  C13  C15  single    1.514  0.020  1.514
 MRV  C3   C6   single    1.526  0.020  1.526
 MRV  C19  C11  single    1.529  0.020  1.529
 MRV  C11  C20  single    1.529  0.020  1.529
 MRV  C15  C26  aromatic  1.390  0.020  1.390
 MRV  C15  C25  aromatic  1.392  0.020  1.392
 MRV  C26  C28  aromatic  1.389  0.020  1.389
 MRV  C25  C27  aromatic  1.388  0.020  1.388
 MRV  C28  C29  aromatic  1.388  0.020  1.388
 MRV  C27  C29  aromatic  1.389  0.020  1.389
 MRV  C1   H1   single    0.970  0.020  1.090
 MRV  C10  H2   single    0.970  0.020  1.090
 MRV  C10  H3   single    0.970  0.020  1.090
 MRV  C11  H4   single    0.970  0.020  1.090
 MRV  C12  H5   single    0.970  0.020  1.090
 MRV  C12  H6   single    0.970  0.020  1.090
 MRV  C13  H7   single    0.970  0.020  1.090
 MRV  C14  H8   single    0.970  0.020  1.090
 MRV  C14  H9   single    0.970  0.020  1.090
 MRV  C14  H10  single    0.970  0.020  1.090
 MRV  C17  H11  single    0.970  0.020  1.090
 MRV  C19  H12  single    0.970  0.020  1.090
 MRV  C19  H13  single    0.970  0.020  1.090
 MRV  C19  H14  single    0.970  0.020  1.090
 MRV  C2   H16  single    0.970  0.020  1.090
 MRV  C20  H17  single    0.970  0.020  1.090
 MRV  C20  H18  single    0.970  0.020  1.090
 MRV  C20  H19  single    0.970  0.020  1.090
 MRV  C21  H20  single    0.970  0.020  1.090
 MRV  C21  H21  single    0.970  0.020  1.090
 MRV  C22  H22  single    0.970  0.020  1.090
 MRV  C22  H23  single    0.970  0.020  1.090
 MRV  C23  H24  single    0.970  0.020  1.090
 MRV  C23  H25  single    0.970  0.020  1.090
 MRV  C24  H26  single    0.970  0.020  1.090
 MRV  C24  H27  single    0.970  0.020  1.090
 MRV  C25  H28  single    0.930  0.020  1.080
 MRV  C26  H29  single    0.930  0.020  1.080
 MRV  C27  H30  single    0.930  0.020  1.080
 MRV  C28  H31  single    0.930  0.020  1.080
 MRV  C29  H32  single    0.930  0.020  1.080
 MRV  C3   H33  single    0.970  0.020  1.090
 MRV  N5   H34  single    0.860  0.020  1.020
 MRV  C5   H35  single    0.970  0.020  1.090
 MRV  C5   H36  single    0.970  0.020  1.090
 MRV  C6   H37  single    0.970  0.020  1.090
 MRV  C6   H38  single    0.970  0.020  1.090
 MRV  C8   H39  single    0.970  0.020  1.090
 MRV  C8   H40  single    0.970  0.020  1.090
 MRV  C9   H41  single    0.970  0.020  1.090
 MRV  C9   H42  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
 MRV  H1   C1   C6   106.62  3.000
 MRV  H1   C1   C5   106.71  3.000
 MRV  C6   C1   C5   113.35  3.000
 MRV  H1   C1   N1   105.10  3.000
 MRV  C6   C1   N1   112.56  3.000
 MRV  C5   C1   N1   111.82  3.000
 MRV  C7   N1   C4   105.04  3.000
 MRV  C4   N1   C1   129.19  3.000
 MRV  C7   N1   C1   125.74  3.000
 MRV  H6   C12  H5   106.44  3.000
 MRV  H6   C12  C13  108.63  3.000
 MRV  H5   C12  C13  108.34  3.000
 MRV  H6   C12  C10  111.18  3.000
 MRV  H5   C12  C10  108.72  3.000
 MRV  C13  C12  C10  113.27  3.000
 MRV  H7   C13  N5   108.10  3.000
 MRV  H7   C13  C15  108.09  3.000
 MRV  N5   C13  C15  112.33  3.000
 MRV  H7   C13  C12  108.28  3.000
 MRV  C15  C13  C12  110.31  3.000
 MRV  N5   C13  C12  109.61  3.000
 MRV  C26  C15  C25  118.79  3.000
 MRV  C25  C15  C13  121.21  3.000
 MRV  C26  C15  C13  119.95  3.000
 MRV  N5   C16  C17  114.80  3.000
 MRV  N5   C16  O1   122.17  3.000
 MRV  C17  C16  O1   123.02  3.000
 MRV  H11  C17  C22  107.73  3.000
 MRV  H11  C17  C21  108.58  3.000
 MRV  C22  C17  C21  110.46  3.000
 MRV  H11  C17  C16  108.39  3.000
 MRV  C22  C17  C16  109.74  3.000
 MRV  C21  C17  C16  111.82  3.000
 MRV  C24  C18  C23  113.29  3.000
 MRV  C24  C18  F2   109.83  3.000
 MRV  C23  C18  F2   109.95  3.000
 MRV  C24  C18  F1   109.24  3.000
 MRV  C23  C18  F1   109.29  3.000
 MRV  F2   C18  F1   104.89  3.000
 MRV  H14  C19  H13  107.96  3.000
 MRV  H14  C19  H12  108.14  3.000
 MRV  H13  C19  H12  107.94  3.000
 MRV  H14  C19  C11  111.03  3.000
 MRV  H13  C19  C11  111.57  3.000
 MRV  H12  C19  C11  110.08  3.000
 MRV  C3   N2   C2   101.76  3.000
 MRV  C3   N2   C10  112.82  3.000
 MRV  C2   N2   C10  114.33  3.000
 MRV  H16  C2   C8   112.10  3.000
 MRV  H16  C2   C5   108.40  3.000
 MRV  C8   C2   C5   112.43  3.000
 MRV  H16  C2   N2   111.17  3.000
 MRV  C5   C2   N2   107.23  3.000
 MRV  C8   C2   N2   105.41  3.000
 MRV  H19  C20  H18  107.85  3.000
 MRV  H19  C20  H17  108.09  3.000
 MRV  H18  C20  H17  107.96  3.000
 MRV  H19  C20  C11  110.02  3.000
 MRV  H18  C20  C11  111.69  3.000
 MRV  H17  C20  C11  111.10  3.000
 MRV  H21  C21  H20  106.69  3.000
 MRV  H21  C21  C23  109.95  3.000
 MRV  H20  C21  C23  108.90  3.000
 MRV  H21  C21  C17  109.77  3.000
 MRV  H20  C21  C17  110.45  3.000
 MRV  C23  C21  C17  110.98  3.000
 MRV  H23  C22  H22  106.70  3.000
 MRV  H23  C22  C24  108.52  3.000
 MRV  H22  C22  C24  110.32  3.000
 MRV  H23  C22  C17  110.68  3.000
 MRV  H22  C22  C17  109.58  3.000
 MRV  C24  C22  C17  110.94  3.000
 MRV  H25  C23  H24  107.21  3.000
 MRV  H25  C23  C21  109.85  3.000
 MRV  H24  C23  C21  110.55  3.000
 MRV  H25  C23  C18  108.07  3.000
 MRV  H24  C23  C18  109.90  3.000
 MRV  C21  C23  C18  111.14  3.000
 MRV  H27  C24  H26  107.32  3.000
 MRV  H27  C24  C22  110.69  3.000
 MRV  H26  C24  C22  109.33  3.000
 MRV  H27  C24  C18  110.01  3.000
 MRV  H26  C24  C18  108.12  3.000
 MRV  C22  C24  C18  111.25  3.000
 MRV  H28  C25  C27  119.24  3.000
 MRV  H28  C25  C15  120.14  3.000
 MRV  C27  C25  C15  120.63  3.000
 MRV  H29  C26  C28  119.67  3.000
 MRV  H29  C26  C15  119.55  3.000
 MRV  C28  C26  C15  120.78  3.000
 MRV  H30  C27  C29  120.08  3.000
 MRV  H30  C27  C25  119.70  3.000
 MRV  C29  C27  C25  120.22  3.000
 MRV  H31  C28  C29  120.12  3.000
 MRV  H31  C28  C26  119.80  3.000
 MRV  C29  C28  C26  120.08  3.000
 MRV  H32  C29  C28  120.22  3.000
 MRV  H32  C29  C27  120.28  3.000
 MRV  C28  C29  C27  119.50  3.000
 MRV  H33  C3   C9   112.23  3.000
 MRV  H33  C3   C6   108.95  3.000
 MRV  C9   C3   C6   112.16  3.000
 MRV  H33  C3   N2   110.19  3.000
 MRV  C6   C3   N2   107.72  3.000
 MRV  C9   C3   N2   105.45  3.000
 MRV  N4   N3   C4   108.28  3.000
 MRV  N3   C4   C11  123.65  3.000
 MRV  C11  C4   N1   127.10  3.000
 MRV  N3   C4   N1   109.24  3.000
 MRV  C7   N4   N3   107.79  3.000
 MRV  H34  N5   C16  118.71  3.000
 MRV  H34  N5   C13  118.40  3.000
 MRV  C16  N5   C13  122.57  3.000
 MRV  H36  C5   H35  107.21  3.000
 MRV  H36  C5   C2   110.69  3.000
 MRV  H35  C5   C2   108.12  3.000
 MRV  H36  C5   C1   109.16  3.000
 MRV  H35  C5   C1   111.35  3.000
 MRV  C2   C5   C1   110.26  3.000
 MRV  H38  C6   H37  107.04  3.000
 MRV  H38  C6   C3   108.18  3.000
 MRV  H37  C6   C3   110.61  3.000
 MRV  H38  C6   C1   111.61  3.000
 MRV  H37  C6   C1   109.31  3.000
 MRV  C3   C6   C1   110.04  3.000
 MRV  N4   C7   C14  125.50  3.000
 MRV  N4   C7   N1   109.65  3.000
 MRV  C14  C7   N1   124.85  3.000
 MRV  H40  C8   H39  106.51  3.000
 MRV  H40  C8   C9   112.93  3.000
 MRV  H39  C8   C9   111.20  3.000
 MRV  H40  C8   C2   112.04  3.000
 MRV  H39  C8   C2   110.58  3.000
 MRV  C9   C8   C2   103.67  3.000
 MRV  H42  C9   H41  106.70  3.000
 MRV  H42  C9   C8   111.15  3.000
 MRV  H41  C9   C8   112.81  3.000
 MRV  H42  C9   C3   110.57  3.000
 MRV  H41  C9   C3   112.06  3.000
 MRV  C8   C9   C3   103.64  3.000
 MRV  H3   C10  H2   105.81  3.000
 MRV  H3   C10  N2   113.06  3.000
 MRV  H2   C10  N2   107.39  3.000
 MRV  H3   C10  C12  110.35  3.000
 MRV  H2   C10  C12  108.23  3.000
 MRV  N2   C10  C12  111.67  3.000
 MRV  H4   C11  C4   109.15  3.000
 MRV  H4   C11  C20  107.71  3.000
 MRV  C4   C11  C20  110.65  3.000
 MRV  H4   C11  C19  107.66  3.000
 MRV  C20  C11  C19  111.21  3.000
 MRV  C4   C11  C19  110.37  3.000
 MRV  H10  C14  H9   108.03  3.000
 MRV  H10  C14  H8   107.99  3.000
 MRV  H9   C14  H8   107.80  3.000
 MRV  H10  C14  C7   109.10  3.000
 MRV  H9   C14  C7   111.87  3.000
 MRV  H8   C14  C7   111.91  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
 MRV  CONST_01  N3   N4   C7   N1      0.00   0.0  0
 MRV  CONST_02  N4   N3   C4   N1      0.00   0.0  0
 MRV  CONST_03  C29  C28  C26  C15     0.00   0.0  0
 MRV  CONST_04  C29  C27  C25  C15     0.00   0.0  0
 MRV  CONST_05  C28  C26  C15  C25     0.00   0.0  0
 MRV  CONST_06  C28  C29  C27  C25     0.00   0.0  0
 MRV  CONST_07  C27  C25  C15  C26     0.00   0.0  0
 MRV  CONST_08  C27  C29  C28  C26     0.00   0.0  0
 MRV  CONST_09  C7   N1   C4   N3      0.00   0.0  0
 MRV  CONST_10  N4   C7   N1   C4      0.00   0.0  0
 MRV  CONST_11  C7   N4   N3   C4      0.00   0.0  0
 MRV  CONST_12  N4   C7   N1   C1    180.00   0.0  0
 MRV  CONST_13  N3   C4   N1   C1    180.00   0.0  0
 MRV  CONST_14  C14  C7   N1   C1      0.00   0.0  0
 MRV  CONST_15  C11  C4   N1   C1      0.00   0.0  0
 MRV  CONST_16  C7   N1   C4   C11   180.00   0.0  0
 MRV  CONST_17  N4   N3   C4   C11   180.00   0.0  0
 MRV  CONST_18  C28  C26  C15  C13   180.00   0.0  0
 MRV  CONST_19  C27  C25  C15  C13   180.00   0.0  0
 MRV  CONST_20  N3   N4   C7   C14   180.00   0.0  0
 MRV  CONST_21  C4   N1   C7   C14   180.00   0.0  0
 MRV  CONST_22  H31  C28  C26  C15   180.00   0.0  0
 MRV  CONST_23  H30  C27  C25  C15   180.00   0.0  0
 MRV  CONST_24  H29  C26  C15  C25   180.00   0.0  0
 MRV  CONST_25  H32  C29  C27  C25   180.00   0.0  0
 MRV  CONST_26  H28  C25  C15  C26   180.00   0.0  0
 MRV  CONST_27  C17  C16  N5   C13   180.00   0.0  0
 MRV  CONST_28  H34  N5   C16  C17     0.00   0.0  0
 MRV  CONST_29  C13  N5   C16  O1      0.00   0.0  0
 MRV  Var_01    C18  C23  C21  C17   -55.11  30.0  1
 MRV  Var_02    C18  C24  C22  C17    54.43  30.0  1
 MRV  Var_03    C3   C9   C8   C2      0.03  30.0  3
 MRV  Var_04    C24  C18  C23  C21    53.69  30.0  1
 MRV  Var_05    C23  C18  C24  C22   -53.48  30.0  1
 MRV  Var_06    C19  C11  C4   N1    116.83  30.0  2
 MRV  Var_07    C2   N2   C10  C12   -71.64  30.0  2
 MRV  Var_08    H8   C14  C7   N1    -61.41  30.0  2
 MRV  Var_09    N2   C10  C12  C13  -171.73  30.0  3
 MRV  Var_10    H12  C19  C11  C4   -177.83  30.0  3
 MRV  Var_11    H17  C20  C11  C4    -60.93  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
 MRV  chir_01  C1   C5   N1   C6   negativ
 MRV  chir_02  C13  N5   C12  C15  negativ
 MRV  chir_03  C17  C16  C22  C21  positiv
 MRV  chir_04  C2   C8   C5   N2   positiv
 MRV  chir_05  C3   N2   C9   C6   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
 MRV  plan-1  C1   0.020
 MRV  plan-1  N1   0.020
 MRV  plan-1  N3   0.020
 MRV  plan-1  C4   0.020
 MRV  plan-1  N4   0.020
 MRV  plan-1  C7   0.020
 MRV  plan-1  C11  0.020
 MRV  plan-1  C14  0.020
 MRV  plan-2  C13  0.020
 MRV  plan-2  C15  0.020
 MRV  plan-2  C25  0.020
 MRV  plan-2  C26  0.020
 MRV  plan-2  C27  0.020
 MRV  plan-2  C28  0.020
 MRV  plan-2  C29  0.020
 MRV  plan-2  H28  0.020
 MRV  plan-2  H29  0.020
 MRV  plan-2  H30  0.020
 MRV  plan-2  H31  0.020
 MRV  plan-2  H32  0.020
 MRV  plan-3  O1   0.020
 MRV  plan-3  C13  0.020
 MRV  plan-3  C16  0.020
 MRV  plan-3  C17  0.020
 MRV  plan-3  N5   0.020
 MRV  plan-3  H34  0.020

