# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 18:38:53 2022
#   Inital geometry file: a 141 line input string
#   Ligand name: 1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN(CCN1C/C=C/c2ccccc2)C(c3ccccc3)c4ccccc4
#
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
 N90  N90  "1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine"
  ligand  56  28  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N90
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
 N90  C01  C  CR16  0  -0.283  143.9575  154.9117  149.3175
 N90  C02  C  CR6   0   0.129  144.6219  156.1350  149.2388
 N90  C03  C  CR16  0  -0.319  144.3667  156.9560  148.1437
 N90  C04  C  CR16  0  -0.243  143.4754  156.5690  147.1501
 N90  C05  C  CR16  0  -0.267  142.8237  155.3474  147.2389
 N90  C06  C  CR16  0  -0.244  143.0678  154.5200  148.3284
 N90  C07  C  CH1   0  -0.184  145.6573  156.5514  150.2706
 N90  C08  C  CR6   0   0.092  145.2137  156.3017  151.7043
 N90  C09  C  CR16  0  -0.309  146.1206  155.9232  152.6901
 N90  C10  C  CR16  0  -0.240  145.7132  155.7589  154.0084
 N90  C11  C  CR16  0  -0.268  144.3924  155.9849  154.3676
 N90  C12  C  CR16  0  -0.244  143.4826  156.3807  153.3955
 N90  C13  C  CR16  0  -0.288  143.8903  156.5343  152.0782
 N90  C15  C  CH2   0  -0.301  147.0622  154.5667  149.8620
 N90  C16  C  CH2   0  -0.278  148.5157  154.1303  149.8841
 N90  C18  C  CH2   0  -0.274  149.1561  156.2341  148.9521
 N90  C19  C  CH2   0  -0.279  147.7009  156.6692  148.9412
 N90  C20  C  CH2   0  -0.363  150.6005  154.3057  148.6384
 N90  C21  C  C1    0  -0.233  151.5474  154.5623  149.7764
 N90  C22  C  C1    0  -0.285  152.6761  155.2621  149.6536
 N90  C23  C  CR6   0   0.145  153.6577  155.5404  150.7075
 N90  C24  C  CR16  0  -0.314  154.8991  156.0713  150.3496
 N90  C25  C  CR16  0  -0.239  155.8688  156.3389  151.3057
 N90  C26  C  CR16  0  -0.269  155.6124  156.0863  152.6458
 N90  C27  C  CR16  0  -0.233  154.3764  155.5690  153.0189
 N90  C28  C  CR16  0  -0.326  153.4106  155.3002  152.0633
 N90  N14  N  NT    0  -0.424  146.9833  156.0074  150.0125
 N90  N17  N  NT    0  -0.410  149.2454  154.7940  148.8229
 N90  H1   H  HCR6  0   0.253  144.1246  154.2578  150.1651
 N90  H2   H  HCR6  0   0.250  144.8635  157.9169  148.0698
 N90  H3   H  HCR6  0   0.252  143.2882  157.2266  146.3107
 N90  H4   H  HCR6  0   0.252  142.1261  155.0439  146.4689
 N90  H5   H  HCR6  0   0.251  142.5601  153.5673  148.4097
 N90  H6   H  HCH1  0   0.274  145.7704  157.6384  150.1787
 N90  H7   H  HCR6  0   0.251  147.1563  155.7577  152.4240
 N90  H8   H  HCR6  0   0.249  146.4344  155.4544  154.7564
 N90  H9   H  HCR6  0   0.250  144.0744  155.8569  155.3943
 N90  H10  H  HCR6  0   0.250  142.4504  156.5693  153.6618
 N90  H11  H  HCR6  0   0.246  143.1652  156.8395  151.3337
 N90  H12  H  HCH2  0   0.211  146.6013  154.2214  148.9240
 N90  H13  H  HCH2  0   0.241  146.5309  154.0790  150.6818
 N90  H14  H  HCH2  0   0.234  148.5698  153.0494  149.7319
 N90  H15  H  HCH2  0   0.197  148.9288  154.3412  150.8841
 N90  H16  H  HCH2  0   0.193  149.6318  156.6050  149.8743
 N90  H17  H  HCH2  0   0.232  149.6775  156.7000  148.1117
 N90  H18  H  HCH2  0   0.235  147.6495  157.7503  149.0890
 N90  H19  H  HCH2  0   0.196  147.2692  156.4537  147.9505
 N90  H20  H  HCH2  0   0.244  150.5367  153.2264  148.4622
 N90  H21  H  HCH2  0   0.243  151.0045  154.7503  147.7239
 N90  H22  H  H     0   0.248  151.2780  154.1308  150.7362
 N90  H23  H  H     0   0.241  152.9273  155.6623  148.6738
 N90  H24  H  HCR6  0   0.251  155.1084  156.2720  149.3052
 N90  H25  H  HCR6  0   0.254  156.8247  156.7458  151.0021
 N90  H26  H  HCR6  0   0.254  156.3648  156.2956  153.3951
 N90  H27  H  HCR6  0   0.255  154.1631  155.3779  154.0629
 N90  H28  H  HCR6  0   0.248  152.4524  154.9082  152.3810

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
 N90  C05  C04  aromatic  1.387  0.020  1.387
 N90  C05  C06  aromatic  1.390  0.020  1.390
 N90  C04  C03  aromatic  1.390  0.020  1.390
 N90  C06  C01  aromatic  1.387  0.020  1.387
 N90  C03  C02  aromatic  1.392  0.020  1.392
 N90  C01  C02  aromatic  1.394  0.020  1.394
 N90  C20  N17  single    1.452  0.020  1.452
 N90  C20  C21  single    1.502  0.020  1.502
 N90  N17  C18  single    1.449  0.020  1.449
 N90  N17  C16  single    1.449  0.020  1.449
 N90  C22  C21  double    1.334  0.020  1.334
 N90  C22  C23  single    1.467  0.020  1.467
 N90  C02  C07  single    1.520  0.020  1.520
 N90  C18  C19  single    1.519  0.020  1.519
 N90  C19  N14  single    1.449  0.020  1.449
 N90  C24  C23  aromatic  1.397  0.020  1.397
 N90  C24  C25  aromatic  1.388  0.020  1.388
 N90  C23  C28  aromatic  1.399  0.020  1.399
 N90  C16  C15  single    1.518  0.020  1.518
 N90  C25  C26  aromatic  1.388  0.020  1.388
 N90  C15  N14  single    1.451  0.020  1.451
 N90  N14  C07  single    1.456  0.020  1.456
 N90  C07  C08  single    1.521  0.020  1.521
 N90  C28  C27  aromatic  1.385  0.020  1.385
 N90  C26  C27  aromatic  1.391  0.020  1.391
 N90  C08  C13  aromatic  1.395  0.020  1.395
 N90  C08  C09  aromatic  1.392  0.020  1.392
 N90  C13  C12  aromatic  1.387  0.020  1.387
 N90  C09  C10  aromatic  1.390  0.020  1.390
 N90  C12  C11  aromatic  1.389  0.020  1.389
 N90  C10  C11  aromatic  1.387  0.020  1.387
 N90  C01  H1   single    0.930  0.020  1.080
 N90  C03  H2   single    0.930  0.020  1.080
 N90  C04  H3   single    0.930  0.020  1.080
 N90  C05  H4   single    0.930  0.020  1.080
 N90  C06  H5   single    0.930  0.020  1.080
 N90  C07  H6   single    0.970  0.020  1.090
 N90  C09  H7   single    0.930  0.020  1.080
 N90  C10  H8   single    0.930  0.020  1.080
 N90  C11  H9   single    0.930  0.020  1.080
 N90  C12  H10  single    0.930  0.020  1.080
 N90  C13  H11  single    0.930  0.020  1.080
 N90  C15  H12  single    0.970  0.020  1.090
 N90  C15  H13  single    0.970  0.020  1.090
 N90  C16  H14  single    0.970  0.020  1.090
 N90  C16  H15  single    0.970  0.020  1.090
 N90  C18  H16  single    0.970  0.020  1.090
 N90  C18  H17  single    0.970  0.020  1.090
 N90  C19  H18  single    0.970  0.020  1.090
 N90  C19  H19  single    0.970  0.020  1.090
 N90  C20  H20  single    0.970  0.020  1.090
 N90  C20  H21  single    0.970  0.020  1.090
 N90  C21  H22  single    0.930  0.020  1.080
 N90  C22  H23  single    0.930  0.020  1.080
 N90  C24  H24  single    0.930  0.020  1.080
 N90  C25  H25  single    0.930  0.020  1.080
 N90  C26  H26  single    0.930  0.020  1.080
 N90  C27  H27  single    0.930  0.020  1.080
 N90  C28  H28  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
 N90  H1   C01  C06  119.10  3.000
 N90  H1   C01  C02  120.01  3.000
 N90  C06  C01  C02  120.88  3.000
 N90  C07  C02  C03  119.82  3.000
 N90  C07  C02  C01  121.78  3.000
 N90  C03  C02  C01  118.32  3.000
 N90  H2   C03  C04  119.46  3.000
 N90  H2   C03  C02  119.49  3.000
 N90  C04  C03  C02  121.05  3.000
 N90  H3   C04  C05  120.21  3.000
 N90  H3   C04  C03  119.75  3.000
 N90  C05  C04  C03  120.04  3.000
 N90  H4   C05  C06  120.26  3.000
 N90  H4   C05  C04  120.28  3.000
 N90  C06  C05  C04  119.47  3.000
 N90  H5   C06  C05  120.03  3.000
 N90  H5   C06  C01  119.73  3.000
 N90  C05  C06  C01  120.24  3.000
 N90  H6   C07  N14  105.16  3.000
 N90  H6   C07  C08  105.77  3.000
 N90  N14  C07  C08  111.79  3.000
 N90  H6   C07  C02  106.55  3.000
 N90  C08  C07  C02  113.34  3.000
 N90  N14  C07  C02  113.43  3.000
 N90  C13  C08  C09  118.27  3.000
 N90  C09  C08  C07  121.47  3.000
 N90  C13  C08  C07  120.13  3.000
 N90  H7   C09  C10  119.73  3.000
 N90  H7   C09  C08  119.41  3.000
 N90  C10  C09  C08  120.86  3.000
 N90  H8   C10  C11  120.08  3.000
 N90  H8   C10  C09  119.56  3.000
 N90  C11  C10  C09  120.37  3.000
 N90  H9   C11  C12  120.34  3.000
 N90  H9   C11  C10  120.40  3.000
 N90  C12  C11  C10  119.26  3.000
 N90  H10  C12  C13  119.63  3.000
 N90  H10  C12  C11  120.13  3.000
 N90  C13  C12  C11  120.24  3.000
 N90  H11  C13  C12  119.15  3.000
 N90  H11  C13  C08  119.86  3.000
 N90  C12  C13  C08  120.99  3.000
 N90  H13  C15  H12  107.21  3.000
 N90  H13  C15  N14  109.83  3.000
 N90  H12  C15  N14  112.16  3.000
 N90  H13  C15  C16  109.06  3.000
 N90  H12  C15  C16  108.86  3.000
 N90  N14  C15  C16  109.64  3.000
 N90  H15  C16  H14  107.28  3.000
 N90  H15  C16  N17  112.83  3.000
 N90  H14  C16  N17  109.03  3.000
 N90  H15  C16  C15  108.49  3.000
 N90  H14  C16  C15  109.25  3.000
 N90  N17  C16  C15  109.87  3.000
 N90  H17  C18  H16  107.10  3.000
 N90  H17  C18  N17  109.00  3.000
 N90  H16  C18  N17  112.50  3.000
 N90  H17  C18  C19  109.23  3.000
 N90  H16  C18  C19  108.86  3.000
 N90  N17  C18  C19  110.07  3.000
 N90  H19  C19  H18  107.26  3.000
 N90  H19  C19  N14  112.41  3.000
 N90  H18  C19  N14  109.18  3.000
 N90  H19  C19  C18  109.01  3.000
 N90  H18  C19  C18  109.13  3.000
 N90  N14  C19  C18  109.77  3.000
 N90  H21  C20  H20  106.70  3.000
 N90  H21  C20  N17  108.30  3.000
 N90  H20  C20  N17  107.30  3.000
 N90  H21  C20  C21  109.33  3.000
 N90  H20  C20  C21  109.08  3.000
 N90  N17  C20  C21  115.75  3.000
 N90  H22  C21  C22  119.98  3.000
 N90  H22  C21  C20  116.43  3.000
 N90  C22  C21  C20  123.58  3.000
 N90  H23  C22  C23  115.01  3.000
 N90  H23  C22  C21  118.13  3.000
 N90  C23  C22  C21  126.85  3.000
 N90  C28  C23  C24  118.07  3.000
 N90  C28  C23  C22  123.06  3.000
 N90  C24  C23  C22  118.86  3.000
 N90  H24  C24  C25  119.55  3.000
 N90  H24  C24  C23  119.27  3.000
 N90  C25  C24  C23  121.18  3.000
 N90  H25  C25  C26  120.17  3.000
 N90  H25  C25  C24  119.76  3.000
 N90  C26  C25  C24  120.08  3.000
 N90  H26  C26  C27  120.26  3.000
 N90  H26  C26  C25  120.33  3.000
 N90  C27  C26  C25  119.40  3.000
 N90  H27  C27  C28  119.58  3.000
 N90  H27  C27  C26  119.97  3.000
 N90  C28  C27  C26  120.45  3.000
 N90  H28  C28  C27  119.00  3.000
 N90  H28  C28  C23  120.19  3.000
 N90  C27  C28  C23  120.81  3.000
 N90  C19  N14  C15  110.48  3.000
 N90  C15  N14  C07  116.03  3.000
 N90  C19  N14  C07  114.29  3.000
 N90  C20  N17  C18  113.78  3.000
 N90  C18  N17  C16  111.04  3.000
 N90  C20  N17  C16  114.14  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
 N90  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 N90  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 N90  CONST_03  C05  C04  C03  C02     0.00   0.0  0
 N90  CONST_04  C05  C06  C01  C02     0.00   0.0  0
 N90  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 N90  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 N90  CONST_07  C11  C12  C13  C08     0.00   0.0  0
 N90  CONST_08  C11  C10  C09  C08     0.00   0.0  0
 N90  CONST_09  C12  C13  C08  C09     0.00   0.0  0
 N90  CONST_10  C12  C11  C10  C09     0.00   0.0  0
 N90  CONST_11  C13  C08  C09  C10     0.00   0.0  0
 N90  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 N90  CONST_13  C26  C25  C24  C23     0.00   0.0  0
 N90  CONST_14  C26  C27  C28  C23     0.00   0.0  0
 N90  CONST_15  C27  C28  C23  C24     0.00   0.0  0
 N90  CONST_16  C27  C26  C25  C24     0.00   0.0  0
 N90  CONST_17  C28  C23  C24  C25     0.00   0.0  0
 N90  CONST_18  C28  C27  C26  C25     0.00   0.0  0
 N90  CONST_19  C07  C02  C03  C04   180.00   0.0  0
 N90  CONST_20  C07  C02  C01  C06   180.00   0.0  0
 N90  CONST_21  C12  C13  C08  C07   180.00   0.0  0
 N90  CONST_22  C10  C09  C08  C07   180.00   0.0  0
 N90  CONST_23  C25  C24  C23  C22   180.00   0.0  0
 N90  CONST_24  C27  C28  C23  C22   180.00   0.0  0
 N90  CONST_25  H4   C05  C06  C01   180.00   0.0  0
 N90  CONST_26  H2   C03  C02  C01   180.00   0.0  0
 N90  CONST_27  H3   C04  C03  C02   180.00   0.0  0
 N90  CONST_28  H5   C06  C01  C02   180.00   0.0  0
 N90  CONST_29  H4   C05  C04  C03   180.00   0.0  0
 N90  CONST_30  H1   C01  C02  C03   180.00   0.0  0
 N90  CONST_31  H5   C06  C05  C04   180.00   0.0  0
 N90  CONST_32  H2   C03  C04  C05   180.00   0.0  0
 N90  CONST_33  H1   C01  C06  C05   180.00   0.0  0
 N90  CONST_34  H3   C04  C05  C06   180.00   0.0  0
 N90  CONST_35  H10  C12  C13  C08   180.00   0.0  0
 N90  CONST_36  H8   C10  C09  C08   180.00   0.0  0
 N90  CONST_37  H11  C13  C08  C09   180.00   0.0  0
 N90  CONST_38  H9   C11  C10  C09   180.00   0.0  0
 N90  CONST_39  H10  C12  C11  C10   180.00   0.0  0
 N90  CONST_40  H11  C13  C12  C11   180.00   0.0  0
 N90  CONST_41  H7   C09  C10  C11   180.00   0.0  0
 N90  CONST_42  H8   C10  C11  C12   180.00   0.0  0
 N90  CONST_43  H7   C09  C08  C13   180.00   0.0  0
 N90  CONST_44  H9   C11  C12  C13   180.00   0.0  0
 N90  CONST_45  H25  C25  C24  C23   180.00   0.0  0
 N90  CONST_46  H27  C27  C28  C23   180.00   0.0  0
 N90  CONST_47  H28  C28  C23  C24   180.00   0.0  0
 N90  CONST_48  H26  C26  C25  C24   180.00   0.0  0
 N90  CONST_49  H27  C27  C26  C25   180.00   0.0  0
 N90  CONST_50  H24  C24  C25  C26   180.00   0.0  0
 N90  CONST_51  H28  C28  C27  C26   180.00   0.0  0
 N90  CONST_52  H25  C25  C26  C27   180.00   0.0  0
 N90  CONST_53  H24  C24  C23  C28   180.00   0.0  0
 N90  CONST_54  H26  C26  C27  C28   180.00   0.0  0
 N90  Var_01    C18  N17  C16  C15    57.96  30.0  1
 N90  Var_02    C18  C19  N14  C15   -58.99  30.0  1
 N90  Var_03    C19  C18  N17  C16   -57.64  30.0  1
 N90  Var_04    C19  N14  C15  C16    59.36  30.0  1
 N90  Var_05    N17  C18  C19  N14    57.61  30.0  1
 N90  Var_06    N17  C16  C15  N14   -58.27  30.0  1
 N90  Var_07    N14  C07  C02  C01    83.13  30.0  2
 N90  Var_08    C08  C07  C02  C01   -45.74  30.0  2
 N90  Var_09    C19  N14  C07  C02    75.96  30.0  3
 N90  Var_10    C15  N14  C07  C02   -54.40  30.0  3
 N90  Var_11    C13  C08  C07  C02   -38.95  30.0  2
 N90  Var_12    C09  C08  C07  C02   145.23  30.0  2
 N90  Var_13    N14  C07  C02  C03   -93.60  30.0  2
 N90  Var_14    C08  C07  C02  C03   137.52  30.0  2
 N90  Var_15    C18  C19  N14  C07   167.97  30.0  1
 N90  Var_16    C16  C15  N14  C07  -168.50  30.0  1
 N90  Var_17    C19  N14  C07  C08  -154.38  30.0  3
 N90  Var_18    C15  N14  C07  C08    75.26  30.0  3
 N90  Var_19    N14  C07  C08  C09    15.52  30.0  2
 N90  Var_20    N14  C07  C08  C13  -168.66  30.0  2
 N90  Var_21    C20  N17  C16  C15  -171.82  30.0  1
 N90  Var_22    C20  N17  C18  C19   171.95  30.0  1
 N90  Var_23    H18  C19  N14  C15  -178.57  30.0  1
 N90  Var_24    H19  C19  N14  C15    62.53  30.0  1
 N90  Var_25    H16  C18  N17  C16    63.95  30.0  1
 N90  Var_26    H17  C18  N17  C16  -177.42  30.0  1
 N90  Var_27    H14  C16  N17  C18   177.67  30.0  1
 N90  Var_28    H15  C16  N17  C18   -63.24  30.0  1
 N90  Var_29    H12  C15  N14  C19   -61.70  30.0  1
 N90  Var_30    H13  C15  N14  C19   179.18  30.0  1
 N90  Var_31    H16  C18  C19  N14   -66.12  30.0  1
 N90  Var_32    H17  C18  C19  N14   177.25  30.0  1
 N90  Var_33    H14  C16  C15  N14  -177.85  30.0  1
 N90  Var_34    H15  C16  C15  N14    65.51  30.0  1
 N90  Var_35    H18  C19  C18  N17   177.22  30.0  1
 N90  Var_36    H19  C19  C18  N17   -65.93  30.0  1
 N90  Var_37    H12  C15  C16  N17    64.77  30.0  1
 N90  Var_38    H13  C15  C16  N17  -178.56  30.0  1
 N90  Var_39    C21  C20  N17  C16   -65.81  30.0  2
 N90  Var_40    C21  C20  N17  C18    63.04  30.0  2
 N90  Var_41    C24  C23  C22  C21   168.07  30.0  2
 N90  Var_42    C28  C23  C22  C21   -11.99  30.0  2
 N90  Var_43    H6   C07  C02  C01  -161.65  30.0  2
 N90  Var_44    H6   C07  C02  C03    21.62  30.0  2
 N90  Var_45    H18  C19  N14  C07    48.39  30.0  1
 N90  Var_46    H19  C19  N14  C07   -70.51  30.0  1
 N90  Var_47    H12  C15  N14  C07    70.44  30.0  1
 N90  Var_48    H13  C15  N14  C07   -48.67  30.0  1
 N90  Var_49    H6   C07  C08  C09   -98.39  30.0  2
 N90  Var_50    H6   C07  C08  C13    77.42  30.0  2
 N90  Var_51    H6   C07  N14  C15  -170.44  30.0  3
 N90  Var_52    H20  C20  N17  C16    56.22  30.0  2
 N90  Var_53    H21  C20  N17  C16   171.05  30.0  2
 N90  Var_54    H20  C20  N17  C18  -174.93  30.0  2
 N90  Var_55    H21  C20  N17  C18   -60.09  30.0  2
 N90  Var_56    H6   C07  N14  C19   -40.09  30.0  3
 N90  Var_57    H16  C18  N17  C20   -66.46  30.0  1
 N90  Var_58    H17  C18  N17  C20    52.17  30.0  1
 N90  Var_59    H14  C16  N17  C20   -52.11  30.0  1
 N90  Var_60    H15  C16  N17  C20    66.98  30.0  1
 N90  Var_61    H23  C22  C23  C24   -10.64  30.0  2
 N90  Var_62    H23  C22  C23  C28   169.30  30.0  2
 N90  Var_63    C23  C22  C21  C20  -179.13   0.0  2
 N90  Var_64    N17  C20  C21  C22  -120.84  30.0  2
 N90  Var_65    H22  C21  C22  C23     0.01   0.0  2
 N90  Var_66    H22  C21  C20  N17    59.99  30.0  3
 N90  Var_67    H23  C22  C21  C20    -0.46   0.0  2
 N90  Var_68    H20  C20  C21  C22   118.09  30.0  2
 N90  Var_69    H21  C20  C21  C22     1.76  30.0  2
 N90  Var_70    H23  C22  C21  H22   178.69   0.0  2

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
 N90  plan-1  C01  0.020
 N90  plan-1  C02  0.020
 N90  plan-1  C03  0.020
 N90  plan-1  C04  0.020
 N90  plan-1  C05  0.020
 N90  plan-1  C06  0.020
 N90  plan-1  C07  0.020
 N90  plan-1  H1   0.020
 N90  plan-1  H2   0.020
 N90  plan-1  H3   0.020
 N90  plan-1  H4   0.020
 N90  plan-1  H5   0.020
 N90  plan-2  C07  0.020
 N90  plan-2  C08  0.020
 N90  plan-2  C09  0.020
 N90  plan-2  C10  0.020
 N90  plan-2  C11  0.020
 N90  plan-2  C12  0.020
 N90  plan-2  C13  0.020
 N90  plan-2  H7   0.020
 N90  plan-2  H8   0.020
 N90  plan-2  H9   0.020
 N90  plan-2  H10  0.020
 N90  plan-2  H11  0.020
 N90  plan-3  C22  0.020
 N90  plan-3  C23  0.020
 N90  plan-3  C24  0.020
 N90  plan-3  C25  0.020
 N90  plan-3  C26  0.020
 N90  plan-3  C27  0.020
 N90  plan-3  C28  0.020
 N90  plan-3  H24  0.020
 N90  plan-3  H25  0.020
 N90  plan-3  H26  0.020
 N90  plan-3  H27  0.020
 N90  plan-3  H28  0.020
 N90  plan-4  C20  0.020
 N90  plan-4  C21  0.020
 N90  plan-4  C22  0.020
 N90  plan-4  C23  0.020
 N90  plan-4  H22  0.020
 N90  plan-4  H23  0.020

