# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 03:36:56 2022
#   Inital geometry file: a 154 line input string
#   Ligand name: 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1~{H}-benzimidazol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5
#
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
 1II  1II  "3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1~{H}-benzimidazol-2-one"  ligand  63  34  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1II
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
 1II  C07  C  CH1   0  -0.099  133.9110  131.0798  142.1598
 1II  C08  C  CH2   0  -0.468  133.1817  129.7500  141.9719
 1II  C09  C  CH2   0  -0.392  133.4639  132.1253  141.1127
 1II  C10  C  CH2   0  -0.318  133.2546  129.3551  140.5052
 1II  C11  C  CH2   0  -0.373  132.3112  131.6046  140.2539
 1II  C13  C  CH2   0  -0.523  134.3147  131.0329  138.0103
 1II  C14  C  CR56  0   0.313  134.8965  131.6753  144.4079
 1II  C15  C  CH2   0  -0.416  134.8519  130.8396  136.5952
 1II  C16  C  CR5   0   0.592  132.6754  131.9911  144.1426
 1II  C17  C  CH1   0  -0.533  135.3571  129.4213  136.2965
 1II  C18  C  CR56  0   0.273  134.3879  132.1875  145.6075
 1II  C19  C  CR16  0  -0.294  136.2429  131.3864  144.2757
 1II  C20  C  CR6   0   0.195  135.8083  129.2267  134.8613
 1II  C21  C  CR6   0   0.220  136.4623  129.0327  137.2559
 1II  C22  C  CR16  0  -0.358  135.2003  132.4234  146.6993
 1II  C23  C  CR16  0  -0.336  137.0658  131.6237  145.3749
 1II  C24  C  CR16  0  -0.143  136.5557  132.1318  146.5652
 1II  C25  C  CR16  0  -0.306  135.8843  127.9307  134.3490
 1II  C26  C  CR16  0  -0.227  137.7101  129.6495  137.1887
 1II  C27  C  CR16  0  -0.268  136.1831  130.2781  134.0317
 1II  C28  C  CR16  0  -0.336  136.2469  128.0860  138.2517
 1II  C29  C  CR16  0  -0.322  136.3216  127.6829  133.0575
 1II  C30  C  CR16  0  -0.389  138.7145  129.3432  138.0933
 1II  C31  C  CR16  0  -0.411  136.6266  130.0538  132.7332
 1II  C32  C  CR16  0  -0.380  137.2387  127.7635  139.1705
 1II  C33  C  CR6   0   0.495  136.6889  128.7577  132.2685
 1II  C34  C  CR6   0   0.430  138.4564  128.4047  139.0754
 1II  F01  F  F     0  -0.366  137.1156  128.5326  131.0138
 1II  F02  F  F     0  -0.326  139.4229  128.1097  139.9615
 1II  N04  N  NT    0  -0.343  132.5386  130.2975  139.6576
 1II  N05  N  NR5   0  -0.522  133.8337  131.5673  143.5285
 1II  N06  N  NR15  0  -0.597  133.0385  132.3666  145.4107
 1II  O03  O  O     0  -0.670  131.5569  132.0323  143.6601
 1II  H1   H  HCH1  0   0.289  134.9700  130.8774  141.9949
 1II  H2   H  HCH2  0   0.268  132.1437  129.8208  142.2997
 1II  H3   H  HCH2  0   0.253  133.6607  128.9802  142.5796
 1II  H4   H  HCH2  0   0.174  134.3157  132.3792  140.4813
 1II  H5   H  HCH2  0   0.281  133.1587  133.0546  141.5960
 1II  H6   H  HCH2  0   0.243  132.8438  128.3489  140.3695
 1II  H7   H  HCH2  0   0.233  134.3197  129.2824  140.2324
 1II  H8   H  HCH2  0   0.264  132.0985  132.3182  139.4552
 1II  H9   H  HCH2  0   0.180  131.4099  131.5758  140.8735
 1II  H10  H  HCH2  0   0.176  132.2217  130.7263  137.6466
 1II  H11  H  HCH2  0   0.246  133.0866  129.2474  137.9789
 1II  H12  H  HCH2  0   0.229  135.0760  130.7350  138.7373
 1II  H13  H  HCH2  0   0.197  134.1538  132.1034  138.1625
 1II  H14  H  HCH2  0   0.287  135.6662  131.5524  136.4407
 1II  H15  H  HCH2  0   0.230  134.0762  131.0997  135.8675
 1II  H16  H  HCH1  0   0.276  134.5308  128.7223  136.4579
 1II  H17  H  HCR6  0   0.273  136.6545  130.9896  143.3570
 1II  H18  H  HCR6  0   0.244  134.7995  132.8201  147.6228
 1II  H19  H  HCR6  0   0.246  138.1227  131.4062  145.2964
 1II  H20  H  HCR6  0   0.271  137.2199  132.3052  147.4014
 1II  H21  H  HCR6  0   0.254  135.5956  127.0937  134.9744
 1II  H22  H  HCR6  0   0.292  137.9097  130.3839  136.4171
 1II  H23  H  HCR6  0   0.297  136.1372  131.2996  134.3846
 1II  H24  H  HCR6  0   0.259  135.2848  127.5927  138.3230
 1II  H25  H  HCR6  0   0.284  136.3728  126.6732  132.6708
 1II  H26  H  HCR6  0   0.259  139.6812  129.8266  138.0365
 1II  H27  H  HCR6  0   0.239  136.9161  130.8802  132.0972
 1II  H28  H  HCR6  0   0.266  137.0615  127.0286  139.9453
 1II  H30  H  HNR5  0   0.415  132.3831  132.7243  146.0875
 1II  C12  C  CH2   0  -0.230  133.0009  130.2946  138.2845

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
 1II  F01  C33  single    1.344  0.020  1.344
 1II  F02  C34  single    1.344  0.020  1.344
 1II  C33  C29  aromatic  1.383  0.020  1.383
 1II  C33  C31  aromatic  1.378  0.020  1.378
 1II  C32  C34  aromatic  1.379  0.020  1.379
 1II  C32  C28  aromatic  1.390  0.020  1.390
 1II  C29  C25  aromatic  1.386  0.020  1.386
 1II  C34  C30  aromatic  1.383  0.020  1.383
 1II  C31  C27  aromatic  1.390  0.020  1.390
 1II  C28  C21  aromatic  1.391  0.020  1.391
 1II  C30  C26  aromatic  1.386  0.020  1.386
 1II  C25  C20  aromatic  1.396  0.020  1.396
 1II  C27  C20  aromatic  1.391  0.020  1.391
 1II  C20  C17  single    1.517  0.020  1.517
 1II  C21  C26  aromatic  1.394  0.020  1.394
 1II  C21  C17  single    1.514  0.020  1.514
 1II  C17  C15  single    1.535  0.020  1.535
 1II  C15  C13  single    1.526  0.020  1.526
 1II  C12  C13  single    1.532  0.020  1.532
 1II  C12  N04  single    1.449  0.020  1.449
 1II  C11  N04  single    1.455  0.020  1.455
 1II  C11  C09  single    1.529  0.020  1.529
 1II  N04  C10  single    1.456  0.020  1.456
 1II  C09  C07  single    1.546  0.020  1.546
 1II  C10  C08  single    1.521  0.020  1.521
 1II  C07  C08  single    1.528  0.020  1.528
 1II  C07  N05  single    1.455  0.020  1.455
 1II  N05  C14  single    1.384  0.020  1.384
 1II  N05  C16  single    1.378  0.020  1.378
 1II  C19  C14  aromatic  1.383  0.020  1.383
 1II  C19  C23  aromatic  1.393  0.020  1.393
 1II  O03  C16  double    1.219  0.020  1.219
 1II  C14  C18  aromatic  1.400  0.020  1.400
 1II  C16  N06  single    1.372  0.020  1.372
 1II  C23  C24  aromatic  1.391  0.020  1.391
 1II  C18  N06  single    1.375  0.020  1.375
 1II  C18  C22  aromatic  1.381  0.020  1.381
 1II  C24  C22  aromatic  1.393  0.020  1.393
 1II  C07  H1   single    0.970  0.020  1.090
 1II  C08  H2   single    0.970  0.020  1.090
 1II  C08  H3   single    0.970  0.020  1.090
 1II  C09  H4   single    0.970  0.020  1.090
 1II  C09  H5   single    0.970  0.020  1.090
 1II  C10  H6   single    0.970  0.020  1.090
 1II  C10  H7   single    0.970  0.020  1.090
 1II  C11  H8   single    0.970  0.020  1.090
 1II  C11  H9   single    0.970  0.020  1.090
 1II  C12  H10  single    0.970  0.020  1.090
 1II  C12  H11  single    0.970  0.020  1.090
 1II  C13  H12  single    0.970  0.020  1.090
 1II  C13  H13  single    0.970  0.020  1.090
 1II  C15  H14  single    0.970  0.020  1.090
 1II  C15  H15  single    0.970  0.020  1.090
 1II  C17  H16  single    0.970  0.020  1.090
 1II  C19  H17  single    0.930  0.020  1.080
 1II  C22  H18  single    0.930  0.020  1.080
 1II  C23  H19  single    0.930  0.020  1.080
 1II  C24  H20  single    0.930  0.020  1.080
 1II  C25  H21  single    0.930  0.020  1.080
 1II  C26  H22  single    0.930  0.020  1.080
 1II  C27  H23  single    0.930  0.020  1.080
 1II  C28  H24  single    0.930  0.020  1.080
 1II  C29  H25  single    0.930  0.020  1.080
 1II  C30  H26  single    0.930  0.020  1.080
 1II  C31  H27  single    0.930  0.020  1.080
 1II  C32  H28  single    0.930  0.020  1.080
 1II  N06  H30  single    0.860  0.020  1.020

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
 1II  H1   C07  N05  104.83  3.000
 1II  H1   C07  C09  107.69  3.000
 1II  N05  C07  C09  113.28  3.000
 1II  H1   C07  C08  106.46  3.000
 1II  N05  C07  C08  112.45  3.000
 1II  C09  C07  C08  111.54  3.000
 1II  H3   C08  H2   107.22  3.000
 1II  H3   C08  C10  109.44  3.000
 1II  H2   C08  C10  110.63  3.000
 1II  H3   C08  C07  109.62  3.000
 1II  H2   C08  C07  111.14  3.000
 1II  C10  C08  C07  108.76  3.000
 1II  H5   C09  H4   106.07  3.000
 1II  H5   C09  C11  109.15  3.000
 1II  H4   C09  C11  110.07  3.000
 1II  H5   C09  C07  110.91  3.000
 1II  H4   C09  C07  108.89  3.000
 1II  C11  C09  C07  111.60  3.000
 1II  H7   C10  H6   105.74  3.000
 1II  H7   C10  N04  111.96  3.000
 1II  H6   C10  N04  109.76  3.000
 1II  H7   C10  C08  107.60  3.000
 1II  H6   C10  C08  109.88  3.000
 1II  N04  C10  C08  111.71  3.000
 1II  H9   C11  H8   105.72  3.000
 1II  H9   C11  N04  109.71  3.000
 1II  H8   C11  N04  108.53  3.000
 1II  H9   C11  C09  108.18  3.000
 1II  H8   C11  C09  109.58  3.000
 1II  N04  C11  C09  114.74  3.000
 1II  H13  C13  H12  106.06  3.000
 1II  H13  C13  C15  107.76  3.000
 1II  H12  C13  C15  109.68  3.000
 1II  H13  C13  C12  108.71  3.000
 1II  H12  C13  C12  110.28  3.000
 1II  C15  C13  C12  114.01  3.000
 1II  N05  C14  C19  132.11  3.000
 1II  C19  C14  C18  120.79  3.000
 1II  N05  C14  C18  107.10  3.000
 1II  H15  C15  H14  106.19  3.000
 1II  H15  C15  C17  108.86  3.000
 1II  H14  C15  C17  109.26  3.000
 1II  H15  C15  C13  109.69  3.000
 1II  H14  C15  C13  108.10  3.000
 1II  C17  C15  C13  114.42  3.000
 1II  O03  C16  N06  126.85  3.000
 1II  N06  C16  N05  105.88  3.000
 1II  O03  C16  N05  127.27  3.000
 1II  H16  C17  C21  107.08  3.000
 1II  H16  C17  C20  106.40  3.000
 1II  C21  C17  C20  110.45  3.000
 1II  H16  C17  C15  108.24  3.000
 1II  C21  C17  C15  110.73  3.000
 1II  C20  C17  C15  113.61  3.000
 1II  N06  C18  C22  131.90  3.000
 1II  C22  C18  C14  121.75  3.000
 1II  N06  C18  C14  106.35  3.000
 1II  H17  C19  C23  120.50  3.000
 1II  H17  C19  C14  121.87  3.000
 1II  C23  C19  C14  117.63  3.000
 1II  C27  C20  C25  117.93  3.000
 1II  C27  C20  C17  123.20  3.000
 1II  C25  C20  C17  118.86  3.000
 1II  C28  C21  C26  118.33  3.000
 1II  C26  C21  C17  120.63  3.000
 1II  C28  C21  C17  121.01  3.000
 1II  H18  C22  C24  121.29  3.000
 1II  H18  C22  C18  121.30  3.000
 1II  C24  C22  C18  117.42  3.000
 1II  H19  C23  C24  119.59  3.000
 1II  H19  C23  C19  119.04  3.000
 1II  C24  C23  C19  121.37  3.000
 1II  H20  C24  C23  119.65  3.000
 1II  H20  C24  C22  119.31  3.000
 1II  C23  C24  C22  121.04  3.000
 1II  H21  C25  C29  118.92  3.000
 1II  H21  C25  C20  119.39  3.000
 1II  C29  C25  C20  121.69  3.000
 1II  H22  C26  C30  118.75  3.000
 1II  H22  C26  C21  119.95  3.000
 1II  C30  C26  C21  121.30  3.000
 1II  H23  C27  C31  118.08  3.000
 1II  H23  C27  C20  120.52  3.000
 1II  C31  C27  C20  121.41  3.000
 1II  H24  C28  C32  118.97  3.000
 1II  H24  C28  C21  119.65  3.000
 1II  C32  C28  C21  121.38  3.000
 1II  H25  C29  C33  120.57  3.000
 1II  H25  C29  C25  120.97  3.000
 1II  C33  C29  C25  118.46  3.000
 1II  H26  C30  C34  120.47  3.000
 1II  H26  C30  C26  120.95  3.000
 1II  C34  C30  C26  118.58  3.000
 1II  H27  C31  C33  120.52  3.000
 1II  H27  C31  C27  120.73  3.000
 1II  C33  C31  C27  118.75  3.000
 1II  H28  C32  C34  120.63  3.000
 1II  H28  C32  C28  120.92  3.000
 1II  C34  C32  C28  118.45  3.000
 1II  F01  C33  C31  119.11  3.000
 1II  C31  C33  C29  121.77  3.000
 1II  F01  C33  C29  119.12  3.000
 1II  F02  C34  C32  119.16  3.000
 1II  C32  C34  C30  121.96  3.000
 1II  F02  C34  C30  118.89  3.000
 1II  C12  N04  C11  116.12  3.000
 1II  C11  N04  C10  114.83  3.000
 1II  C12  N04  C10  113.18  3.000
 1II  C16  N05  C14  109.78  3.000
 1II  C16  N05  C07  124.54  3.000
 1II  C14  N05  C07  125.68  3.000
 1II  H30  N06  C18  126.03  3.000
 1II  H30  N06  C16  123.09  3.000
 1II  C18  N06  C16  110.88  3.000
 1II  H11  C12  H10  105.68  3.000
 1II  H11  C12  N04  106.95  3.000
 1II  H10  C12  N04  108.91  3.000
 1II  H11  C12  C13  110.12  3.000
 1II  H10  C12  C13  108.41  3.000
 1II  N04  C12  C13  116.25  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
 1II  CONST_01  C24  C23  C19  C14     0.00   0.0  0
 1II  CONST_02  C24  C22  C18  C14     0.00   0.0  0
 1II  CONST_03  C23  C19  C14  C18     0.00   0.0  0
 1II  CONST_04  C23  C24  C22  C18     0.00   0.0  0
 1II  CONST_05  C22  C18  C14  C19     0.00   0.0  0
 1II  CONST_06  C22  C24  C23  C19     0.00   0.0  0
 1II  CONST_07  C33  C29  C25  C20     0.00   0.0  0
 1II  CONST_08  C33  C31  C27  C20     0.00   0.0  0
 1II  CONST_09  C34  C32  C28  C21     0.00   0.0  0
 1II  CONST_10  C34  C30  C26  C21     0.00   0.0  0
 1II  CONST_11  C31  C33  C29  C25     0.00   0.0  0
 1II  CONST_12  C31  C27  C20  C25     0.00   0.0  0
 1II  CONST_13  C32  C34  C30  C26     0.00   0.0  0
 1II  CONST_14  C32  C28  C21  C26     0.00   0.0  0
 1II  CONST_15  C29  C33  C31  C27     0.00   0.0  0
 1II  CONST_16  C29  C25  C20  C27     0.00   0.0  0
 1II  CONST_17  C30  C34  C32  C28     0.00   0.0  0
 1II  CONST_18  C30  C26  C21  C28     0.00   0.0  0
 1II  CONST_19  C18  C14  N05  C07   180.00   0.0  0
 1II  CONST_20  N06  C16  N05  C07   180.00   0.0  0
 1II  CONST_21  N06  C16  N05  C14     0.00   0.0  0
 1II  CONST_22  C16  N06  C18  C14     0.00   0.0  0
 1II  CONST_23  C18  C14  N05  C16     0.00   0.0  0
 1II  CONST_24  N05  C16  N06  C18     0.00   0.0  0
 1II  CONST_25  N06  C18  C14  N05     0.00   0.0  0
 1II  CONST_26  C29  C25  C20  C17   180.00   0.0  0
 1II  CONST_27  C31  C27  C20  C17   180.00   0.0  0
 1II  CONST_28  C32  C28  C21  C17   180.00   0.0  0
 1II  CONST_29  C30  C26  C21  C17   180.00   0.0  0
 1II  CONST_30  F01  C33  C29  C25   180.00   0.0  0
 1II  CONST_31  F02  C34  C30  C26   180.00   0.0  0
 1II  CONST_32  F01  C33  C31  C27   180.00   0.0  0
 1II  CONST_33  F02  C34  C32  C28   180.00   0.0  0
 1II  CONST_34  O03  C16  N05  C07     0.00   0.0  0
 1II  CONST_35  O03  C16  N05  C14   180.00   0.0  0
 1II  CONST_36  O03  C16  N06  C18   180.00   0.0  0
 1II  CONST_37  H19  C23  C19  C14   180.00   0.0  0
 1II  CONST_38  H18  C22  C18  C14   180.00   0.0  0
 1II  CONST_39  H17  C19  C14  C18   180.00   0.0  0
 1II  CONST_40  H20  C24  C22  C18   180.00   0.0  0
 1II  CONST_41  H20  C24  C23  C19   180.00   0.0  0
 1II  CONST_42  H25  C29  C25  C20   180.00   0.0  0
 1II  CONST_43  H27  C31  C27  C20   180.00   0.0  0
 1II  CONST_44  H28  C32  C28  C21   180.00   0.0  0
 1II  CONST_45  H26  C30  C26  C21   180.00   0.0  0
 1II  CONST_46  H19  C23  C24  C22   180.00   0.0  0
 1II  CONST_47  H18  C22  C24  C23   180.00   0.0  0
 1II  CONST_48  H17  C19  C23  C24   180.00   0.0  0
 1II  CONST_49  H23  C27  C20  C25   180.00   0.0  0
 1II  CONST_50  H24  C28  C21  C26   180.00   0.0  0
 1II  CONST_51  H21  C25  C20  C27   180.00   0.0  0
 1II  CONST_52  H22  C26  C21  C28   180.00   0.0  0
 1II  CONST_53  H27  C31  C33  C29   180.00   0.0  0
 1II  CONST_54  H28  C32  C34  C30   180.00   0.0  0
 1II  CONST_55  H25  C29  C33  C31   180.00   0.0  0
 1II  CONST_56  H26  C30  C34  C32   180.00   0.0  0
 1II  CONST_57  H21  C25  C29  C33   180.00   0.0  0
 1II  CONST_58  H23  C27  C31  C33   180.00   0.0  0
 1II  CONST_59  H24  C28  C32  C34   180.00   0.0  0
 1II  CONST_60  H22  C26  C30  C34   180.00   0.0  0
 1II  CONST_61  H17  C19  C14  N05     0.00   0.0  0
 1II  CONST_62  H18  C22  C18  N06     0.00   0.0  0
 1II  CONST_63  H30  N06  C18  C14   180.00   0.0  0
 1II  CONST_64  H30  N06  C16  N05   180.00   0.0  0
 1II  CONST_65  H30  N06  C16  O03     0.00   0.0  0
 1II  Var_01    N04  C11  C09  C07   -51.18  30.0  1
 1II  Var_02    N04  C10  C08  C07   -64.70  30.0  1
 1II  Var_03    C11  N04  C10  C08    20.15  30.0  1
 1II  Var_04    C10  N04  C11  C09    37.60  30.0  1
 1II  Var_05    C12  N04  C10  C08   156.68  30.0  1
 1II  Var_06    C12  N04  C11  C09   -97.63  30.0  1
 1II  Var_07    C28  C21  C17  C20  -124.61  30.0  2
 1II  Var_08    C26  C21  C17  C20    57.50  30.0  2
 1II  Var_09    C25  C20  C17  C21    74.88  30.0  2
 1II  Var_10    C27  C20  C17  C21  -103.57  30.0  2
 1II  Var_11    H8   C11  C09  C07  -173.54  30.0  1
 1II  Var_12    H9   C11  C09  C07    71.65  30.0  1
 1II  Var_13    H6   C10  C08  C07   173.23  30.0  1
 1II  Var_14    H7   C10  C08  C07    58.57  30.0  1
 1II  Var_15    H8   C11  N04  C10   160.53  30.0  1
 1II  Var_16    H9   C11  N04  C10   -84.41  30.0  1
 1II  Var_17    H6   C10  N04  C11   142.29  30.0  1
 1II  Var_18    H7   C10  N04  C11  -100.60  30.0  1
 1II  Var_19    H4   C09  C11  N04    69.85  30.0  1
 1II  Var_20    H5   C09  C11  N04  -174.12  30.0  1
 1II  Var_21    H2   C08  C10  N04    57.64  30.0  1
 1II  Var_22    H3   C08  C10  N04   175.57  30.0  1
 1II  Var_23    C13  C12  N04  C10   -77.41  30.0  1
 1II  Var_24    C13  C12  N04  C11    58.54  30.0  1
 1II  Var_25    C25  C20  C17  C15  -160.00  30.0  2
 1II  Var_26    C27  C20  C17  C15    21.56  30.0  2
 1II  Var_27    C28  C21  C17  C15   108.65  30.0  2
 1II  Var_28    C26  C21  C17  C15   -69.24  30.0  2
 1II  Var_29    H10  C12  N04  C10   159.82  30.0  1
 1II  Var_30    H11  C12  N04  C10    46.05  30.0  1
 1II  Var_31    H10  C12  N04  C11   -64.23  30.0  1
 1II  Var_32    H11  C12  N04  C11  -178.00  30.0  1
 1II  Var_33    H8   C11  N04  C12    25.30  30.0  1
 1II  Var_34    H9   C11  N04  C12   140.37  30.0  1
 1II  Var_35    H6   C10  N04  C12   -81.18  30.0  1
 1II  Var_36    H7   C10  N04  C12    35.93  30.0  1
 1II  Var_37    H16  C17  C20  C25   -41.00  30.0  2
 1II  Var_38    H16  C17  C21  C26   172.95  30.0  2
 1II  Var_39    H16  C17  C20  C27   140.55  30.0  2
 1II  Var_40    H16  C17  C21  C28    -9.16  30.0  2
 1II  Var_41    C20  C17  C15  C13   176.49  30.0  3
 1II  Var_42    C21  C17  C15  C13   -58.54  30.0  3
 1II  Var_43    N04  C12  C13  C15   172.11  30.0  1
 1II  Var_44    H14  C15  C17  C20   -62.17  30.0  3
 1II  Var_45    H15  C15  C17  C20    53.39  30.0  3
 1II  Var_46    H14  C15  C17  C21    62.80  30.0  3
 1II  Var_47    H15  C15  C17  C21   178.36  30.0  3
 1II  Var_48    H12  C13  C12  N04    48.21  30.0  3
 1II  Var_49    H13  C13  C12  N04   -67.67  30.0  3
 1II  Var_50    C17  C15  C13  C12   -69.12  30.0  1
 1II  Var_51    H14  C15  C13  C12   168.91  30.0  1
 1II  Var_52    H15  C15  C13  C12    53.53  30.0  1
 1II  Var_53    H16  C17  C15  C13    58.56  30.0  3
 1II  Var_54    H10  C12  C13  C15   -64.86  30.0  1
 1II  Var_55    H11  C12  C13  C15    50.31  30.0  1
 1II  Var_56    H12  C13  C15  C17    55.10  30.0  3
 1II  Var_57    H13  C13  C15  C17   170.13  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
 1II  chir_01  C07  C09  C08  N05  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
 1II  plan-1  C17  0.020
 1II  plan-1  C21  0.020
 1II  plan-1  C26  0.020
 1II  plan-1  C28  0.020
 1II  plan-1  C30  0.020
 1II  plan-1  C32  0.020
 1II  plan-1  C34  0.020
 1II  plan-1  F02  0.020
 1II  plan-1  H22  0.020
 1II  plan-1  H24  0.020
 1II  plan-1  H26  0.020
 1II  plan-1  H28  0.020
 1II  plan-2  C17  0.020
 1II  plan-2  C20  0.020
 1II  plan-2  C25  0.020
 1II  plan-2  C27  0.020
 1II  plan-2  C29  0.020
 1II  plan-2  C31  0.020
 1II  plan-2  C33  0.020
 1II  plan-2  F01  0.020
 1II  plan-2  H21  0.020
 1II  plan-2  H23  0.020
 1II  plan-2  H25  0.020
 1II  plan-2  H27  0.020
 1II  plan-3  C07  0.020
 1II  plan-3  C14  0.020
 1II  plan-3  C16  0.020
 1II  plan-3  C18  0.020
 1II  plan-3  C19  0.020
 1II  plan-3  C22  0.020
 1II  plan-3  C23  0.020
 1II  plan-3  C24  0.020
 1II  plan-3  N05  0.020
 1II  plan-3  N06  0.020
 1II  plan-3  O03  0.020
 1II  plan-3  H17  0.020
 1II  plan-3  H18  0.020
 1II  plan-3  H19  0.020
 1II  plan-3  H20  0.020
 1II  plan-3  H30  0.020

