# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 19:04:31 2022
#   Inital geometry file: a 135 line input string
#   Ligand name: 4-anilino-6-(hexylamino)-N-methylquinoline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCNc1ccc2ncc(C(=O)NC)c(Nc3ccccc3)c2c1
#
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
 ZRP  ZRP  "4-anilino-6-(hexylamino)-N-methylquinoline-3-carboxamide"
  ligand  56  28  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ZRP
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
 ZRP  C1   C  CH2   0  -0.421  -39.1927  10.7565   2.1314
 ZRP  C2   C  CH2   0  -0.410  -39.3938  10.6365   0.6272
 ZRP  C3   C  CH2   0  -0.428  -40.7205  11.2009   0.1291
 ZRP  C7   C  CR16  0  -0.339  -46.5087  10.1736   1.5649
 ZRP  C8   C  CR16  0  -0.277  -47.3688  10.5914   2.5309
 ZRP  C9   C  CR66  0   0.139  -46.9974  11.5999   3.4529
 ZRP  C10  C  CR66  0   0.087  -45.6840  12.1219   3.3780
 ZRP  C11  C  CR16  0  -0.438  -44.8119  11.7019   2.3530
 ZRP  C12  C  CR6   0   0.346  -45.3175  13.1047   4.3461
 ZRP  C13  C  CR6   0  -0.195  -46.2873  13.5486   5.2346
 ZRP  C14  C  CR16  0  -0.138  -47.5794  12.9843   5.1609
 ZRP  C15  C  C     0   0.527  -45.9917  14.6151   6.2342
 ZRP  C16  C  CH3   0  -0.514  -46.4269  15.4744   8.4716
 ZRP  C19  C  CR16  0  -0.245  -40.5083  12.7808   5.0051
 ZRP  C20  C  CR16  0  -0.267  -40.5726  11.4317   5.3311
 ZRP  C21  C  CR16  0  -0.252  -41.8067  10.7984   5.3225
 ZRP  C22  C  CR16  0  -0.291  -42.9656  11.4941   5.0046
 ZRP  O    O  O     0  -0.496  -45.2419  15.5547   5.9767
 ZRP  N2   N  NH1   0  -0.625  -46.5978  14.4967   7.4218
 ZRP  N1   N  N     0  -0.427  -47.9230  12.0380   4.3330
 ZRP  N3   N  NH1   0  -0.773  -44.0283  13.6158   4.3619
 ZRP  C17  C  CR6   0   0.308  -42.9006  12.8471   4.6689
 ZRP  C18  C  CR16  0  -0.333  -41.6546  13.4808   4.6680
 ZRP  C6   C  CR6   0   0.422  -45.2105  10.7506   1.4278
 ZRP  N    N  NH1   0  -0.701  -44.4388  10.3449   0.3864
 ZRP  C5   C  CH2   0  -0.291  -43.2190  10.9886  -0.0343
 ZRP  C4   C  CH2   0  -0.433  -41.9551  10.4690   0.6451
 ZRP  C    C  CH3   0  -0.659  -37.8311  10.2543   2.5885
 ZRP  H1   H  HCH2  0   0.210  -39.3146  11.8028   2.4285
 ZRP  H2   H  HCH2  0   0.216  -39.9745  10.2075   2.6621
 ZRP  H3   H  HCH2  0   0.206  -39.3114   9.5850   0.3295
 ZRP  H4   H  HCH2  0   0.214  -38.5766  11.1581   0.1184
 ZRP  H5   H  HCH2  0   0.212  -40.7894  12.2600   0.4013
 ZRP  H6   H  HCH2  0   0.218  -40.7264  11.1706  -0.9655
 ZRP  H7   H  HCR6  0   0.267  -46.8187   9.4095   0.8610
 ZRP  H8   H  HCR6  0   0.260  -48.3636  10.1704   2.6014
 ZRP  H9   H  HCR6  0   0.272  -43.8289  12.1457   2.2872
 ZRP  H10  H  HCR6  0   0.260  -48.3584  13.3458   5.8253
 ZRP  H11  H  HCH3  0   0.252  -47.0659  15.1960   9.3044
 ZRP  H12  H  HCH3  0   0.240  -45.3959  15.5150   8.8254
 ZRP  H13  H  HCH3  0   0.243  -46.7139  16.4700   8.1351
 ZRP  H14  H  HCR6  0   0.253  -39.5552  13.2940   5.0036
 ZRP  H15  H  HCR6  0   0.248  -39.6739  10.8839   5.5817
 ZRP  H16  H  HCR6  0   0.253  -41.8793   9.7491   5.5794
 ZRP  H17  H  HCR6  0   0.265  -43.9157  10.9780   5.0383
 ZRP  H18  H  HNH1  0   0.411  -47.1141  13.6605   7.6379
 ZRP  H19  H  HNH1  0   0.402  -43.9886  14.5573   4.7319
 ZRP  H20  H  HCR6  0   0.260  -41.5912  14.5318   4.4108
 ZRP  H21  H  HNH1  0   0.389  -44.8566   9.6986  -0.2603
 ZRP  H22  H  HCH2  0   0.253  -43.1293  10.8403  -1.1120
 ZRP  H23  H  HCH2  0   0.226  -43.3008  12.0710   0.1167
 ZRP  H24  H  HCH2  0   0.225  -42.0474  10.5826   1.7290
 ZRP  H25  H  HCH2  0   0.217  -41.8597   9.3963   0.4505
 ZRP  H26  H  HCH3  0   0.224  -37.7125  10.3529   3.6685
 ZRP  H27  H  HCH3  0   0.214  -37.6922   9.2013   2.3358
 ZRP  H28  H  HCH3  0   0.213  -37.0226  10.8143   2.1146

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
 ZRP  C5   N    single    1.442  0.020  1.442
 ZRP  C5   C4   single    1.526  0.020  1.526
 ZRP  C2   C3   single    1.525  0.020  1.525
 ZRP  C2   C1   single    1.522  0.020  1.522
 ZRP  C3   C4   single    1.525  0.020  1.525
 ZRP  N    C6   single    1.358  0.020  1.358
 ZRP  C7   C6   aromatic  1.427  0.020  1.427
 ZRP  C7   C8   aromatic  1.359  0.020  1.359
 ZRP  C6   C11  aromatic  1.386  0.020  1.386
 ZRP  C    C1   single    1.522  0.020  1.522
 ZRP  C8   C9   aromatic  1.416  0.020  1.416
 ZRP  C11  C10  aromatic  1.410  0.020  1.410
 ZRP  C9   C10  aromatic  1.415  0.020  1.415
 ZRP  C9   N1   aromatic  1.350  0.020  1.350
 ZRP  C10  C12  aromatic  1.427  0.020  1.427
 ZRP  N1   C14  aromatic  1.303  0.020  1.303
 ZRP  C12  N3   single    1.387  0.020  1.387
 ZRP  C12  C13  aromatic  1.388  0.020  1.388
 ZRP  C18  C19  aromatic  1.385  0.020  1.385
 ZRP  C18  C17  aromatic  1.398  0.020  1.398
 ZRP  N3   C17  single    1.399  0.020  1.399
 ZRP  C19  C20  aromatic  1.389  0.020  1.389
 ZRP  C17  C22  aromatic  1.396  0.020  1.396
 ZRP  C20  C21  aromatic  1.387  0.020  1.387
 ZRP  C22  C21  aromatic  1.389  0.020  1.389
 ZRP  C14  C13  aromatic  1.412  0.020  1.412
 ZRP  C13  C15  single    1.491  0.020  1.491
 ZRP  C15  O    double    1.229  0.020  1.229
 ZRP  C15  N2   single    1.339  0.020  1.339
 ZRP  N2   C16  single    1.445  0.020  1.445
 ZRP  C1   H1   single    0.970  0.020  1.090
 ZRP  C1   H2   single    0.970  0.020  1.090
 ZRP  C2   H3   single    0.970  0.020  1.090
 ZRP  C2   H4   single    0.970  0.020  1.090
 ZRP  C3   H5   single    0.970  0.020  1.090
 ZRP  C3   H6   single    0.970  0.020  1.090
 ZRP  C7   H7   single    0.930  0.020  1.080
 ZRP  C8   H8   single    0.930  0.020  1.080
 ZRP  C11  H9   single    0.930  0.020  1.080
 ZRP  C14  H10  single    0.930  0.020  1.080
 ZRP  C16  H11  single    0.970  0.020  1.090
 ZRP  C16  H12  single    0.970  0.020  1.090
 ZRP  C16  H13  single    0.970  0.020  1.090
 ZRP  C19  H14  single    0.930  0.020  1.080
 ZRP  C20  H15  single    0.930  0.020  1.080
 ZRP  C21  H16  single    0.930  0.020  1.080
 ZRP  C22  H17  single    0.930  0.020  1.080
 ZRP  N2   H18  single    0.860  0.020  1.020
 ZRP  N3   H19  single    0.890  0.020  1.040
 ZRP  C18  H20  single    0.930  0.020  1.080
 ZRP  N    H21  single    0.860  0.020  1.020
 ZRP  C5   H22  single    0.970  0.020  1.090
 ZRP  C5   H23  single    0.970  0.020  1.090
 ZRP  C4   H24  single    0.970  0.020  1.090
 ZRP  C4   H25  single    0.970  0.020  1.090
 ZRP  C    H26  single    0.970  0.020  1.090
 ZRP  C    H27  single    0.970  0.020  1.090
 ZRP  C    H28  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
 ZRP  H2   C1   H1   105.59  3.000
 ZRP  H2   C1   C    109.18  3.000
 ZRP  H1   C1   C    109.49  3.000
 ZRP  H2   C1   C2   110.23  3.000
 ZRP  H1   C1   C2   109.20  3.000
 ZRP  C    C1   C2   112.89  3.000
 ZRP  H4   C2   H3   105.95  3.000
 ZRP  H4   C2   C3   108.73  3.000
 ZRP  H3   C2   C3   109.37  3.000
 ZRP  H4   C2   C1   108.85  3.000
 ZRP  H3   C2   C1   109.52  3.000
 ZRP  C3   C2   C1   114.10  3.000
 ZRP  H6   C3   H5   105.95  3.000
 ZRP  H6   C3   C4   108.69  3.000
 ZRP  H5   C3   C4   109.20  3.000
 ZRP  H6   C3   C2   108.71  3.000
 ZRP  H5   C3   C2   109.35  3.000
 ZRP  C4   C3   C2   114.58  3.000
 ZRP  H7   C7   C6   118.86  3.000
 ZRP  H7   C7   C8   119.81  3.000
 ZRP  C6   C7   C8   121.30  3.000
 ZRP  H8   C8   C9   118.40  3.000
 ZRP  H8   C8   C7   120.54  3.000
 ZRP  C9   C8   C7   121.05  3.000
 ZRP  N1   C9   C10  123.43  3.000
 ZRP  N1   C9   C8   118.40  3.000
 ZRP  C10  C9   C8   118.14  3.000
 ZRP  C12  C10  C11  122.64  3.000
 ZRP  C12  C10  C9   117.15  3.000
 ZRP  C11  C10  C9   120.18  3.000
 ZRP  H9   C11  C6   120.20  3.000
 ZRP  H9   C11  C10  118.99  3.000
 ZRP  C6   C11  C10  120.80  3.000
 ZRP  N3   C12  C13  121.61  3.000
 ZRP  C13  C12  C10  118.35  3.000
 ZRP  N3   C12  C10  120.02  3.000
 ZRP  C15  C13  C14  120.14  3.000
 ZRP  C15  C13  C12  121.28  3.000
 ZRP  C14  C13  C12  118.56  3.000
 ZRP  H10  C14  N1   116.18  3.000
 ZRP  H10  C14  C13  119.45  3.000
 ZRP  N1   C14  C13  124.37  3.000
 ZRP  N2   C15  O    121.98  3.000
 ZRP  N2   C15  C13  116.21  3.000
 ZRP  O    C15  C13  121.80  3.000
 ZRP  H13  C16  H12  108.37  3.000
 ZRP  H13  C16  H11  108.43  3.000
 ZRP  H12  C16  H11  108.48  3.000
 ZRP  H13  C16  N2   111.28  3.000
 ZRP  H12  C16  N2   111.88  3.000
 ZRP  H11  C16  N2   108.31  3.000
 ZRP  H14  C19  C18  119.26  3.000
 ZRP  H14  C19  C20  120.09  3.000
 ZRP  C18  C19  C20  120.64  3.000
 ZRP  H15  C20  C21  120.62  3.000
 ZRP  H15  C20  C19  120.50  3.000
 ZRP  C21  C20  C19  118.88  3.000
 ZRP  H16  C21  C22  118.94  3.000
 ZRP  H16  C21  C20  120.04  3.000
 ZRP  C22  C21  C20  121.01  3.000
 ZRP  H17  C22  C17  120.72  3.000
 ZRP  H17  C22  C21  119.14  3.000
 ZRP  C17  C22  C21  120.13  3.000
 ZRP  H18  N2   C16  117.84  3.000
 ZRP  H18  N2   C15  119.76  3.000
 ZRP  C16  N2   C15  122.09  3.000
 ZRP  C14  N1   C9   117.96  3.000
 ZRP  H19  N3   C17  113.53  3.000
 ZRP  H19  N3   C12  112.55  3.000
 ZRP  C17  N3   C12  123.32  3.000
 ZRP  C18  C17  N3   117.99  3.000
 ZRP  N3   C17  C22  123.23  3.000
 ZRP  C18  C17  C22  118.76  3.000
 ZRP  H20  C18  C17  119.46  3.000
 ZRP  H20  C18  C19  119.97  3.000
 ZRP  C17  C18  C19  120.56  3.000
 ZRP  N    C6   C11  123.62  3.000
 ZRP  C11  C6   C7   118.36  3.000
 ZRP  N    C6   C7   118.02  3.000
 ZRP  H21  N    C5   116.80  3.000
 ZRP  H21  N    C6   116.69  3.000
 ZRP  C5   N    C6   124.82  3.000
 ZRP  H23  C5   H22  106.04  3.000
 ZRP  H23  C5   C4   109.68  3.000
 ZRP  H22  C5   C4   108.98  3.000
 ZRP  H23  C5   N    109.73  3.000
 ZRP  H22  C5   N    107.28  3.000
 ZRP  C4   C5   N    114.75  3.000
 ZRP  H25  C4   H24  106.58  3.000
 ZRP  H25  C4   C5   109.07  3.000
 ZRP  H24  C4   C5   109.63  3.000
 ZRP  H25  C4   C3   109.86  3.000
 ZRP  H24  C4   C3   110.72  3.000
 ZRP  C5   C4   C3   110.88  3.000
 ZRP  H28  C    H27  107.46  3.000
 ZRP  H28  C    H26  107.62  3.000
 ZRP  H27  C    H26  107.61  3.000
 ZRP  H28  C    C1   111.28  3.000
 ZRP  H27  C    C1   111.26  3.000
 ZRP  H26  C    C1   111.40  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
 ZRP  CONST_01  C10  C11  C6   C7      0.00   0.0  0
 ZRP  CONST_02  C10  C9   C8   C7      0.00   0.0  0
 ZRP  CONST_03  N1   C9   C8   C7    180.00   0.0  0
 ZRP  CONST_04  C11  C6   C7   C8      0.00   0.0  0
 ZRP  CONST_05  C11  C10  C9   C8      0.00   0.0  0
 ZRP  CONST_06  C12  C10  C9   C8    180.00   0.0  0
 ZRP  CONST_07  C14  N1   C9   C8    180.00   0.0  0
 ZRP  CONST_08  C6   C7   C8   C9      0.00   0.0  0
 ZRP  CONST_09  C6   C11  C10  C9      0.00   0.0  0
 ZRP  CONST_10  C13  C12  C10  C9      0.00   0.0  0
 ZRP  CONST_11  C13  C14  N1   C9      0.00   0.0  0
 ZRP  CONST_12  C14  N1   C9   C10     0.00   0.0  0
 ZRP  CONST_13  C14  C13  C12  C10     0.00   0.0  0
 ZRP  CONST_14  N1   C9   C10  C11   180.00   0.0  0
 ZRP  CONST_15  C13  C12  C10  C11   180.00   0.0  0
 ZRP  CONST_16  C6   C11  C10  C12   180.00   0.0  0
 ZRP  CONST_17  N1   C9   C10  C12     0.00   0.0  0
 ZRP  CONST_18  N1   C14  C13  C12     0.00   0.0  0
 ZRP  CONST_19  C22  C17  C18  C19     0.00   0.0  0
 ZRP  CONST_20  C22  C21  C20  C19     0.00   0.0  0
 ZRP  CONST_21  C17  C18  C19  C20     0.00   0.0  0
 ZRP  CONST_22  C17  C22  C21  C20     0.00   0.0  0
 ZRP  CONST_23  C18  C19  C20  C21     0.00   0.0  0
 ZRP  CONST_24  C18  C17  C22  C21     0.00   0.0  0
 ZRP  CONST_25  N    C6   C7   C8    180.00   0.0  0
 ZRP  CONST_26  N3   C12  C10  C9    180.00   0.0  0
 ZRP  CONST_27  N    C6   C11  C10   180.00   0.0  0
 ZRP  CONST_28  C15  C13  C12  C10   180.00   0.0  0
 ZRP  CONST_29  N3   C12  C10  C11     0.00   0.0  0
 ZRP  CONST_30  N3   C12  C13  C14   180.00   0.0  0
 ZRP  CONST_31  N1   C14  C13  C15   180.00   0.0  0
 ZRP  CONST_32  N3   C17  C18  C19   180.00   0.0  0
 ZRP  CONST_33  N3   C17  C22  C21   180.00   0.0  0
 ZRP  CONST_34  H9   C11  C6   C7    180.00   0.0  0
 ZRP  CONST_35  H7   C7   C8   C9    180.00   0.0  0
 ZRP  CONST_36  H9   C11  C10  C9    180.00   0.0  0
 ZRP  CONST_37  H10  C14  N1   C9    180.00   0.0  0
 ZRP  CONST_38  H8   C8   C9   C10   180.00   0.0  0
 ZRP  CONST_39  H7   C7   C6   C11   180.00   0.0  0
 ZRP  CONST_40  H9   C11  C10  C12     0.00   0.0  0
 ZRP  CONST_41  H10  C14  C13  C12   180.00   0.0  0
 ZRP  CONST_42  H16  C21  C20  C19   180.00   0.0  0
 ZRP  CONST_43  H20  C18  C19  C20   180.00   0.0  0
 ZRP  CONST_44  H17  C22  C21  C20   180.00   0.0  0
 ZRP  CONST_45  H14  C19  C20  C21   180.00   0.0  0
 ZRP  CONST_46  H20  C18  C17  C22   180.00   0.0  0
 ZRP  CONST_47  H15  C20  C21  C22   180.00   0.0  0
 ZRP  CONST_48  H8   C8   C9   N1      0.00   0.0  0
 ZRP  CONST_49  H14  C19  C18  C17   180.00   0.0  0
 ZRP  CONST_50  H16  C21  C22  C17   180.00   0.0  0
 ZRP  CONST_51  H15  C20  C19  C18   180.00   0.0  0
 ZRP  CONST_52  H17  C22  C17  C18   180.00   0.0  0
 ZRP  CONST_53  H8   C8   C7   C6    180.00   0.0  0
 ZRP  CONST_54  C5   N    C6   C7    180.00   0.0  0
 ZRP  CONST_55  C5   N    C6   C11     0.00   0.0  0
 ZRP  CONST_56  H21  N    C6   C7      0.00   0.0  0
 ZRP  CONST_57  H21  N    C6   C11   180.00   0.0  0
 ZRP  CONST_58  C16  N2   C15  C13   180.00   0.0  0
 ZRP  CONST_59  H18  N2   C15  C13     0.00   0.0  0
 ZRP  CONST_60  O    C15  N2   C16     0.00   0.0  0
 ZRP  CONST_61  H18  N2   C15  O     180.00   0.0  0
 ZRP  Var_01    C17  N3   C12  C10   -65.74  30.0  2
 ZRP  Var_02    C18  C17  N3   C12  -179.22  30.0  2
 ZRP  Var_03    C22  C17  N3   C12    -0.79  30.0  2
 ZRP  Var_04    C17  N3   C12  C13   115.87  30.0  2
 ZRP  Var_05    O    C15  C13  C12    35.76  30.0  2
 ZRP  Var_06    N2   C15  C13  C12  -144.80  30.0  2
 ZRP  Var_07    O    C15  C13  C14  -143.14  30.0  2
 ZRP  Var_08    N2   C15  C13  C14    36.30  30.0  2
 ZRP  Var_09    H19  N3   C12  C10   152.05  30.0  2
 ZRP  Var_10    H19  N3   C12  C13   -26.33  30.0  2
 ZRP  Var_11    H19  N3   C17  C22   141.10  30.0  2
 ZRP  Var_12    H19  N3   C17  C18   -37.34  30.0  2
 ZRP  Var_13    C4   C5   N    C6     89.37  30.0  1
 ZRP  Var_14    H22  C5   N    C6   -149.40  30.0  1
 ZRP  Var_15    H23  C5   N    C6    -34.63  30.0  1
 ZRP  Var_16    C4   C3   C2   C1    -64.34  30.0  3
 ZRP  Var_17    C5   C4   C3   C2   -173.05  30.0  3
 ZRP  Var_18    C    C1   C2   C3   -176.90  30.0  3
 ZRP  Var_19    N    C5   C4   C3    179.58  30.0  1
 ZRP  Var_20    H5   C3   C2   C1     58.61  30.0  3
 ZRP  Var_21    H6   C3   C2   C1    173.85  30.0  3
 ZRP  Var_22    H24  C4   C3   C2     65.04  30.0  3
 ZRP  Var_23    H25  C4   C3   C2    -52.41  30.0  3
 ZRP  Var_24    H26  C    C1   C2    179.90  30.0  3
 ZRP  Var_25    H27  C    C1   C2    -60.02  30.0  3
 ZRP  Var_26    H28  C    C1   C2     59.80  30.0  3
 ZRP  Var_27    H1   C1   C2   C3    -54.85  30.0  3
 ZRP  Var_28    H2   C1   C2   C3     60.72  30.0  3
 ZRP  Var_29    H22  C5   C4   C3     59.29  30.0  1
 ZRP  Var_30    H23  C5   C4   C3    -56.39  30.0  1
 ZRP  Var_31    H11  C16  N2   C15   176.23  30.0  3
 ZRP  Var_32    H12  C16  N2   C15   -64.25  30.0  3
 ZRP  Var_33    H13  C16  N2   C15    57.14  30.0  3
 ZRP  Var_34    H24  C4   C5   N     -57.88  30.0  3
 ZRP  Var_35    H25  C4   C5   N      58.48  30.0  3
 ZRP  Var_36    H5   C3   C4   C5     63.92  30.0  1
 ZRP  Var_37    H6   C3   C4   C5    -51.23  30.0  1
 ZRP  Var_38    H21  N    C5   C4   -105.96  30.0  3
 ZRP  Var_39    H3   C2   C3   C4     58.70  30.0  1
 ZRP  Var_40    H4   C2   C3   C4    173.96  30.0  1
 ZRP  Var_41    H3   C2   C1   C      60.14  30.0  1
 ZRP  Var_42    H4   C2   C1   C     -55.27  30.0  1

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
 ZRP  plan-1  C19  0.020
 ZRP  plan-1  C20  0.020
 ZRP  plan-1  C21  0.020
 ZRP  plan-1  C22  0.020
 ZRP  plan-1  N3   0.020
 ZRP  plan-1  C17  0.020
 ZRP  plan-1  C18  0.020
 ZRP  plan-1  H14  0.020
 ZRP  plan-1  H15  0.020
 ZRP  plan-1  H16  0.020
 ZRP  plan-1  H17  0.020
 ZRP  plan-1  H20  0.020
 ZRP  plan-2  C7   0.020
 ZRP  plan-2  C8   0.020
 ZRP  plan-2  C9   0.020
 ZRP  plan-2  C10  0.020
 ZRP  plan-2  C11  0.020
 ZRP  plan-2  C12  0.020
 ZRP  plan-2  C13  0.020
 ZRP  plan-2  C14  0.020
 ZRP  plan-2  C15  0.020
 ZRP  plan-2  N1   0.020
 ZRP  plan-2  N3   0.020
 ZRP  plan-2  C6   0.020
 ZRP  plan-2  N    0.020
 ZRP  plan-2  H7   0.020
 ZRP  plan-2  H8   0.020
 ZRP  plan-2  H9   0.020
 ZRP  plan-2  H10  0.020
 ZRP  plan-3  C13  0.020
 ZRP  plan-3  C15  0.020
 ZRP  plan-3  C16  0.020
 ZRP  plan-3  O    0.020
 ZRP  plan-3  N2   0.020
 ZRP  plan-3  H18  0.020
 ZRP  plan-4  C6   0.020
 ZRP  plan-4  N    0.020
 ZRP  plan-4  C5   0.020
 ZRP  plan-4  H21  0.020

