# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 09:42:41 2022
#   Inital geometry file: a 143 line input string
#   Ligand name: (1~{R})-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC(CC1)[C@@](C)(O)c2ccc3cnc(Nc4ccc(cc4F)n5cccn5)cc3n2
#
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
 63I  63I  "(1R)-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol"
  ligand  60  33  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_63I
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
 63I  C4   C  CH2   0  -0.424  50.9432  -35.0135  55.9569
 63I  C5   C  CH1   0  -0.233  51.3204  -36.4869  56.1014
 63I  C6   C  CH2   0  -0.450  51.2503  -36.8619  57.5810
 63I  C7   C  CH2   0  -0.271  52.1021  -35.9184  58.4174
 63I  C8   C  CT    0   0.185  50.4766  -37.4093  55.1882
 63I  C13  C  CR16  0  -0.174  49.8248  -36.3263  51.5995
 63I  C15  C  CR16  0  -0.100  51.5329  -35.9352  49.8287
 63I  C17  C  CR6   0   0.476  53.7600  -36.1646  50.3017
 63I  C20  C  CR16  0  -0.271  56.4651  -35.3924  51.6185
 63I  C21  C  CR16  0  -0.324  57.6497  -35.5155  52.3215
 63I  C22  C  CR6   0   0.395  58.6355  -36.3853  51.8689
 63I  C24  C  CR6   0   0.531  57.2140  -37.0264  50.0696
 63I  C28  C  CR15  0  -0.505  61.6101  -36.1457  53.8121
 63I  N2   N  NT    0  -0.404  51.6963  -34.5381  58.2450
 63I  C3   C  CH2   0  -0.273  51.8032  -34.1388  56.8557
 63I  C9   C  CH3   0  -0.681  50.9090  -38.8748  55.3142
 63I  O10  O  OH1   0  -0.670  49.0982  -37.2838  55.4639
 63I  C11  C  CR6   0   0.235  50.6760  -36.9900  53.7377
 63I  C12  C  CR16  0  -0.343  49.5780  -36.6772  52.8974
 63I  C14  C  CR66  0  -0.037  51.1527  -36.2787  51.1413
 63I  N16  N  N     0  -0.445  52.7698  -35.8766  49.4220
 63I  C19  C  CR6   0   0.140  56.2101  -36.1571  50.4833
 63I  C23  C  CR16  0  -0.476  58.4208  -37.1440  50.7242
 63I  N26  N  NR5   0  -0.403  59.8544  -36.5034  52.5591
 63I  C27  C  CR15  0   0.040  60.4327  -35.5943  53.3819
 63I  C29  C  CR15  0  -0.030  61.6554  -37.4046  53.1845
 63I  N30  N  N     0  -0.277  60.5948  -37.6079  52.4333
 63I  C31  C  CR16  0  -0.458  53.5122  -36.5447  51.6068
 63I  C32  C  CR66  0   0.310  52.1840  -36.6001  52.0525
 63I  N33  N  N     0  -0.460  51.9190  -36.9579  53.3280
 63I  H1   H  HCH2  0   0.233  51.0664  -34.6739  54.9255
 63I  H2   H  HCH2  0   0.217  49.8912  -34.8721  56.2178
 63I  H3   H  HCH1  0   0.223  52.3619  -36.6005  55.7807
 63I  H4   H  HCH2  0   0.213  50.2176  -36.8117  57.9408
 63I  H5   H  HCH2  0   0.239  51.6037  -37.8808  57.7514
 63I  H6   H  HCH2  0   0.231  52.0088  -36.1825  59.4742
 63I  H7   H  HCH2  0   0.181  53.1656  -36.0604  58.1492
 63I  H8   H  HCR6  0   0.268  49.0121  -36.0838  50.9249
 63I  H9   H  HCR6  0   0.273  50.7648  -35.6994  49.0972
 63I  H10  H  HCR6  0   0.292  55.7133  -34.6970  51.9677
 63I  H11  H  HCR6  0   0.286  57.7899  -34.9272  53.2176
 63I  H17  H  HCH2  0   0.179  52.8518  -34.1816  56.5070
 63I  H18  H  HCH2  0   0.230  51.4869  -33.0961  56.7659
 63I  H19  H  HCH3  0   0.239  50.6787  -39.2683  56.3058
 63I  H20  H  HCH3  0   0.243  50.3875  -39.4947  54.5832
 63I  H21  H  HCH3  0   0.235  51.9800  -38.9844  55.1510
 63I  H22  H  HOH1  0   0.454  48.9151  -37.6916  56.3163
 63I  H23  H  HCR6  0   0.267  48.5677  -36.7170  53.2726
 63I  H25  H  HCR6  0   0.299  59.1744  -37.8250  50.3537
 63I  H26  H  HCR5  0   0.300  59.9903  -34.6333  53.5850
 63I  H27  H  HCR5  0   0.269  62.4195  -38.1632  53.2608
 63I  H28  H  HCR6  0   0.276  54.3064  -36.8040  52.2927
 63I  C1   C  CH3   0  -0.514  52.4495  -33.6573  59.1065
 63I  N18  N  NH1   0  -0.749  55.0166  -36.0593  49.7693
 63I  F25  F  F     0  -0.302  57.0009  -37.7678  48.9758
 63I  H12  H  HCR5  0   0.269  62.3349  -35.7042  54.4748
 63I  H13  H  HCH3  0   0.229  52.3165  -33.9481  60.1499
 63I  H14  H  HCH3  0   0.187  53.5307  -33.6612  58.8939
 63I  H15  H  HCH3  0   0.229  52.0942  -32.6311  58.9984
 63I  H24  H  HNH1  0   0.399  55.0595  -35.9719  48.7654

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
 63I  F25  C24  single    1.338  0.020  1.338
 63I  N16  C15  aromatic  1.303  0.020  1.303
 63I  N16  C17  aromatic  1.355  0.020  1.355
 63I  C15  C14  aromatic  1.409  0.020  1.409
 63I  N18  C17  single    1.369  0.020  1.369
 63I  N18  C19  single    1.394  0.020  1.394
 63I  C24  C19  aromatic  1.391  0.020  1.391
 63I  C24  C23  aromatic  1.378  0.020  1.378
 63I  C17  C31  aromatic  1.382  0.020  1.382
 63I  C19  C20  aromatic  1.392  0.020  1.392
 63I  C23  C22  aromatic  1.390  0.020  1.390
 63I  C14  C13  aromatic  1.406  0.020  1.406
 63I  C14  C32  aromatic  1.413  0.020  1.413
 63I  C13  C12  aromatic  1.367  0.020  1.367
 63I  C31  C32  aromatic  1.402  0.020  1.402
 63I  C20  C21  aromatic  1.383  0.020  1.383
 63I  C22  C21  aromatic  1.390  0.020  1.390
 63I  C22  N26  single    1.406  0.020  1.406
 63I  C32  N33  aromatic  1.351  0.020  1.351
 63I  N30  N26  aromatic  1.336  0.020  1.336
 63I  N30  C29  aromatic  1.316  0.020  1.316
 63I  N26  C27  aromatic  1.356  0.020  1.356
 63I  C12  C11  aromatic  1.418  0.020  1.418
 63I  C29  C28  aromatic  1.407  0.020  1.407
 63I  N33  C11  aromatic  1.309  0.020  1.309
 63I  C11  C8   single    1.523  0.020  1.523
 63I  C27  C28  aromatic  1.369  0.020  1.369
 63I  C8   O10  single    1.411  0.020  1.411
 63I  C8   C9   single    1.533  0.020  1.533
 63I  C8   C5   single    1.548  0.020  1.548
 63I  C4   C5   single    1.528  0.020  1.528
 63I  C4   C3   single    1.521  0.020  1.521
 63I  C5   C6   single    1.528  0.020  1.528
 63I  C3   N2   single    1.449  0.020  1.449
 63I  C6   C7   single    1.522  0.020  1.522
 63I  N2   C7   single    1.449  0.020  1.449
 63I  N2   C1   single    1.444  0.020  1.444
 63I  C4   H1   single    0.970  0.020  1.090
 63I  C4   H2   single    0.970  0.020  1.090
 63I  C5   H3   single    0.970  0.020  1.090
 63I  C6   H4   single    0.970  0.020  1.090
 63I  C6   H5   single    0.970  0.020  1.090
 63I  C7   H6   single    0.970  0.020  1.090
 63I  C7   H7   single    0.970  0.020  1.090
 63I  C13  H8   single    0.930  0.020  1.080
 63I  C15  H9   single    0.930  0.020  1.080
 63I  C20  H10  single    0.930  0.020  1.080
 63I  C21  H11  single    0.930  0.020  1.080
 63I  C28  H12  single    0.930  0.020  1.080
 63I  C1   H13  single    0.970  0.020  1.090
 63I  C1   H14  single    0.970  0.020  1.090
 63I  C1   H15  single    0.970  0.020  1.090
 63I  C3   H17  single    0.970  0.020  1.090
 63I  C3   H18  single    0.970  0.020  1.090
 63I  C9   H19  single    0.970  0.020  1.090
 63I  C9   H20  single    0.970  0.020  1.090
 63I  C9   H21  single    0.970  0.020  1.090
 63I  O10  H22  single    0.850  0.020  0.980
 63I  C12  H23  single    0.930  0.020  1.080
 63I  N18  H24  single    0.860  0.020  1.020
 63I  C23  H25  single    0.930  0.020  1.080
 63I  C27  H26  single    0.930  0.020  1.080
 63I  C29  H27  single    0.930  0.020  1.080
 63I  C31  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
 63I  H2   C4   H1   107.07  3.000
 63I  H2   C4   C3   109.19  3.000
 63I  H1   C4   C3   108.38  3.000
 63I  H2   C4   C5   109.86  3.000
 63I  H1   C4   C5   111.17  3.000
 63I  C3   C4   C5   111.05  3.000
 63I  H3   C5   C8   106.48  3.000
 63I  H3   C5   C6   107.55  3.000
 63I  C8   C5   C6   113.58  3.000
 63I  H3   C5   C4   107.87  3.000
 63I  C6   C5   C4   108.48  3.000
 63I  C8   C5   C4   112.60  3.000
 63I  H5   C6   H4   107.27  3.000
 63I  H5   C6   C7   108.16  3.000
 63I  H4   C6   C7   108.60  3.000
 63I  H5   C6   C5   111.43  3.000
 63I  H4   C6   C5   110.50  3.000
 63I  C7   C6   C5   110.76  3.000
 63I  H7   C7   H6   106.59  3.000
 63I  H7   C7   N2   111.27  3.000
 63I  H6   C7   N2   108.74  3.000
 63I  H7   C7   C6   108.98  3.000
 63I  H6   C7   C6   109.50  3.000
 63I  N2   C7   C6   111.63  3.000
 63I  C11  C8   O10  106.82  3.000
 63I  O10  C8   C9   110.14  3.000
 63I  C11  C8   C9   107.73  3.000
 63I  C9   C8   C5   111.55  3.000
 63I  O10  C8   C5   111.35  3.000
 63I  C11  C8   C5   109.05  3.000
 63I  H8   C13  C14  119.87  3.000
 63I  H8   C13  C12  120.87  3.000
 63I  C14  C13  C12  119.26  3.000
 63I  H9   C15  N16  116.81  3.000
 63I  H9   C15  C14  119.29  3.000
 63I  N16  C15  C14  123.90  3.000
 63I  C31  C17  N18  123.59  3.000
 63I  C31  C17  N16  122.72  3.000
 63I  N18  C17  N16  113.69  3.000
 63I  H10  C20  C19  119.26  3.000
 63I  H10  C20  C21  119.24  3.000
 63I  C19  C20  C21  121.49  3.000
 63I  H11  C21  C22  121.22  3.000
 63I  H11  C21  C20  118.94  3.000
 63I  C22  C21  C20  119.84  3.000
 63I  N26  C22  C23  119.50  3.000
 63I  N26  C22  C21  120.50  3.000
 63I  C23  C22  C21  120.00  3.000
 63I  F25  C24  C23  118.71  3.000
 63I  C23  C24  C19  122.97  3.000
 63I  F25  C24  C19  118.31  3.000
 63I  H12  C28  C29  128.28  3.000
 63I  H12  C28  C27  127.37  3.000
 63I  C29  C28  C27  104.35  3.000
 63I  C3   N2   C1   111.43  3.000
 63I  C1   N2   C7   111.34  3.000
 63I  C3   N2   C7   110.84  3.000
 63I  H18  C3   H17  106.58  3.000
 63I  H18  C3   N2   108.67  3.000
 63I  H17  C3   N2   111.19  3.000
 63I  H18  C3   C4   109.66  3.000
 63I  H17  C3   C4   109.12  3.000
 63I  N2   C3   C4   111.49  3.000
 63I  H21  C9   H20  108.21  3.000
 63I  H21  C9   H19  107.91  3.000
 63I  H20  C9   H19  107.64  3.000
 63I  H21  C9   C8   111.18  3.000
 63I  H20  C9   C8   110.68  3.000
 63I  H19  C9   C8   111.09  3.000
 63I  H22  O10  C8   108.73  3.000
 63I  N33  C11  C12  122.99  3.000
 63I  N33  C11  C8   115.41  3.000
 63I  C12  C11  C8   121.59  3.000
 63I  H23  C12  C11  120.74  3.000
 63I  H23  C12  C13  120.60  3.000
 63I  C11  C12  C13  118.66  3.000
 63I  C32  C14  C15  117.34  3.000
 63I  C32  C14  C13  118.13  3.000
 63I  C15  C14  C13  124.53  3.000
 63I  C17  N16  C15  118.76  3.000
 63I  N18  C19  C24  120.62  3.000
 63I  C24  C19  C20  116.97  3.000
 63I  N18  C19  C20  122.40  3.000
 63I  H25  C23  C24  120.09  3.000
 63I  H25  C23  C22  121.22  3.000
 63I  C24  C23  C22  118.68  3.000
 63I  N30  N26  C27  112.04  3.000
 63I  C27  N26  C22  127.70  3.000
 63I  N30  N26  C22  120.26  3.000
 63I  H26  C27  N26  122.51  3.000
 63I  H26  C27  C28  130.77  3.000
 63I  N26  C27  C28  106.70  3.000
 63I  H27  C29  N30  120.16  3.000
 63I  H27  C29  C28  128.31  3.000
 63I  N30  C29  C28  111.52  3.000
 63I  C29  N30  N26  105.39  3.000
 63I  H28  C31  C32  119.00  3.000
 63I  H28  C31  C17  122.25  3.000
 63I  C32  C31  C17  118.75  3.000
 63I  N33  C32  C31  119.76  3.000
 63I  N33  C32  C14  121.73  3.000
 63I  C31  C32  C14  118.51  3.000
 63I  C32  N33  C11  119.22  3.000
 63I  H15  C1   H14  107.68  3.000
 63I  H15  C1   H13  107.79  3.000
 63I  H14  C1   H13  107.65  3.000
 63I  H15  C1   N2   110.15  3.000
 63I  H14  C1   N2   113.24  3.000
 63I  H13  C1   N2   110.14  3.000
 63I  H24  N18  C19  118.64  3.000
 63I  H24  N18  C17  115.65  3.000
 63I  C19  N18  C17  125.54  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
 63I  CONST_01  N16  C15  C14  C13   180.00   0.0  0
 63I  CONST_02  C31  C32  C14  C13   180.00   0.0  0
 63I  CONST_03  N33  C32  C14  C13     0.00   0.0  0
 63I  CONST_04  N33  C11  C12  C13     0.00   0.0  0
 63I  CONST_05  C31  C17  N16  C15     0.00   0.0  0
 63I  CONST_06  C12  C13  C14  C15   180.00   0.0  0
 63I  CONST_07  C31  C32  C14  C15     0.00   0.0  0
 63I  CONST_08  N33  C32  C14  C15   180.00   0.0  0
 63I  CONST_09  C14  C15  N16  C17     0.00   0.0  0
 63I  CONST_10  C14  C32  C31  C17     0.00   0.0  0
 63I  CONST_11  N33  C32  C31  C17   180.00   0.0  0
 63I  CONST_12  C23  C24  C19  C20     0.00   0.0  0
 63I  CONST_13  C23  C22  C21  C20     0.00   0.0  0
 63I  CONST_14  N26  C22  C21  C20   180.00   0.0  0
 63I  CONST_15  C24  C19  C20  C21     0.00   0.0  0
 63I  CONST_16  C24  C23  C22  C21     0.00   0.0  0
 63I  CONST_19  C19  C24  C23  C22     0.00   0.0  0
 63I  CONST_20  C19  C20  C21  C22     0.00   0.0  0
 63I  CONST_21  C29  N30  N26  C22   180.00   0.0  0
 63I  CONST_22  C28  C27  N26  C22   180.00   0.0  0
 63I  CONST_23  N26  C22  C23  C24   180.00   0.0  0
 63I  CONST_24  N26  N30  C29  C28     0.00   0.0  0
 63I  CONST_25  N30  N26  C27  C28     0.00   0.0  0
 63I  CONST_26  C14  C13  C12  C11     0.00   0.0  0
 63I  CONST_27  C14  C32  N33  C11     0.00   0.0  0
 63I  CONST_28  C31  C32  N33  C11   180.00   0.0  0
 63I  CONST_29  C32  C14  C13  C12     0.00   0.0  0
 63I  CONST_30  C32  N33  C11  C12     0.00   0.0  0
 63I  CONST_31  C32  C14  C15  N16     0.00   0.0  0
 63I  CONST_32  C32  C31  C17  N16     0.00   0.0  0
 63I  CONST_35  C29  C28  C27  N26     0.00   0.0  0
 63I  CONST_36  C29  N30  N26  C27     0.00   0.0  0
 63I  CONST_37  N30  C29  C28  C27     0.00   0.0  0
 63I  CONST_38  C13  C12  C11  C8    180.00   0.0  0
 63I  CONST_39  C32  N33  C11  C8    180.00   0.0  0
 63I  CONST_40  N18  C17  N16  C15   180.00   0.0  0
 63I  CONST_41  F25  C24  C19  C20   180.00   0.0  0
 63I  CONST_42  N18  C19  C20  C21   180.00   0.0  0
 63I  CONST_43  F25  C24  C23  C22   180.00   0.0  0
 63I  CONST_44  C32  C31  C17  N18   180.00   0.0  0
 63I  CONST_45  C23  C24  C19  N18   180.00   0.0  0
 63I  CONST_46  H9   C15  C14  C13     0.00   0.0  0
 63I  CONST_47  H8   C13  C14  C15     0.00   0.0  0
 63I  CONST_48  H9   C15  N16  C17   180.00   0.0  0
 63I  CONST_49  H25  C23  C22  C21   180.00   0.0  0
 63I  CONST_50  H10  C20  C21  C22   180.00   0.0  0
 63I  CONST_51  H26  C27  N26  C22     0.00   0.0  0
 63I  CONST_52  H10  C20  C19  C24   180.00   0.0  0
 63I  CONST_53  H8   C13  C12  C11   180.00   0.0  0
 63I  CONST_54  H23  C12  C13  C14   180.00   0.0  0
 63I  CONST_55  H28  C31  C32  C14   180.00   0.0  0
 63I  CONST_56  H28  C31  C17  N16   180.00   0.0  0
 63I  CONST_57  H25  C23  C24  C19   180.00   0.0  0
 63I  CONST_58  H11  C21  C20  C19   180.00   0.0  0
 63I  CONST_59  H11  C21  C22  C23   180.00   0.0  0
 63I  CONST_60  H25  C23  C22  N26     0.00   0.0  0
 63I  CONST_61  H11  C21  C22  N26     0.00   0.0  0
 63I  CONST_62  H27  C29  N30  N26   180.00   0.0  0
 63I  CONST_63  H12  C28  C27  N26   180.00   0.0  0
 63I  CONST_64  H27  C29  C28  C27   180.00   0.0  0
 63I  CONST_65  H26  C27  C28  C29   180.00   0.0  0
 63I  CONST_66  H26  C27  N26  N30   180.00   0.0  0
 63I  CONST_67  H12  C28  C29  N30   180.00   0.0  0
 63I  CONST_68  H9   C15  C14  C32   180.00   0.0  0
 63I  CONST_69  H8   C13  C14  C32   180.00   0.0  0
 63I  CONST_70  H28  C31  C32  N33     0.00   0.0  0
 63I  CONST_71  H23  C12  C11  N33   180.00   0.0  0
 63I  Var_01    C7   N2   C3   C4     58.86  30.0  1
 63I  Var_02    N2   C3   C4   C5    -57.25  30.0  1
 63I  Var_03    N2   C7   C6   C5     57.52  30.0  1
 63I  Var_04    C3   N2   C7   C6    -59.12  30.0  1
 63I  Var_05    C1   N2   C3   C4   -176.54  30.0  1
 63I  Var_06    C1   N2   C7   C6    176.24  30.0  1
 63I  Var_07    C24  C19  N18  C17   128.31  30.0  2
 63I  Var_08    C20  C19  N18  C17   -52.50  30.0  2
 63I  Var_09    C19  N18  C17  N16   172.68  30.0  1
 63I  Var_10    C31  C17  N18  C19    -8.12  30.0  2
 63I  Var_11    H17  C3   C4   C5     65.96  30.0  1
 63I  Var_12    H18  C3   C4   C5   -177.65  30.0  1
 63I  Var_13    H6   C7   C6   C5    177.98  30.0  1
 63I  Var_14    H7   C7   C6   C5    -65.78  30.0  1
 63I  Var_15    H17  C3   N2   C7    -63.15  30.0  1
 63I  Var_16    H18  C3   N2   C7    179.85  30.0  1
 63I  Var_17    H1   C4   C3   N2   -179.64  30.0  1
 63I  Var_18    H2   C4   C3   N2     64.05  30.0  1
 63I  Var_19    H4   C6   C7   N2    -63.99  30.0  1
 63I  Var_20    H5   C6   C7   N2    179.90  30.0  1
 63I  Var_21    H6   C7   N2   C3    179.97  30.0  1
 63I  Var_22    H7   C7   N2   C3     62.87  30.0  1
 63I  Var_23    H13  C1   N2   C7    -58.36  30.0  3
 63I  Var_24    H14  C1   N2   C7     62.23  30.0  3
 63I  Var_25    H15  C1   N2   C7   -177.13  30.0  3
 63I  Var_26    H24  N18  C19  C20   132.36  30.0  3
 63I  Var_27    H24  N18  C19  C24   -46.82  30.0  3
 63I  Var_28    H17  C3   N2   C1     61.44  30.0  1
 63I  Var_29    H18  C3   N2   C1    -55.56  30.0  1
 63I  Var_30    H6   C7   N2   C1     55.33  30.0  1
 63I  Var_31    H7   C7   N2   C1    -61.77  30.0  1
 63I  Var_32    H13  C1   N2   C3    177.33  30.0  3
 63I  Var_33    H14  C1   N2   C3    -62.08  30.0  3
 63I  Var_34    H15  C1   N2   C3     58.56  30.0  3
 63I  Var_35    H24  N18  C17  N16   -12.06  30.0  1
 63I  Var_36    H24  N18  C17  C31   167.14  30.0  1

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
 63I  chir_01  C5  C8   C4  C6  negativ
 63I  chir_02  C8  C11  C9  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
 63I  plan-1  C22  0.020
 63I  plan-1  C28  0.020
 63I  plan-1  N26  0.020
 63I  plan-1  C27  0.020
 63I  plan-1  C29  0.020
 63I  plan-1  N30  0.020
 63I  plan-1  H26  0.020
 63I  plan-1  H27  0.020
 63I  plan-1  H12  0.020
 63I  plan-2  C20  0.020
 63I  plan-2  C21  0.020
 63I  plan-2  C22  0.020
 63I  plan-2  C24  0.020
 63I  plan-2  C19  0.020
 63I  plan-2  C23  0.020
 63I  plan-2  N26  0.020
 63I  plan-2  H10  0.020
 63I  plan-2  H11  0.020
 63I  plan-2  H25  0.020
 63I  plan-2  N18  0.020
 63I  plan-2  F25  0.020
 63I  plan-3  C8   0.020
 63I  plan-3  C13  0.020
 63I  plan-3  C15  0.020
 63I  plan-3  C17  0.020
 63I  plan-3  C11  0.020
 63I  plan-3  C12  0.020
 63I  plan-3  C14  0.020
 63I  plan-3  N16  0.020
 63I  plan-3  C31  0.020
 63I  plan-3  C32  0.020
 63I  plan-3  N33  0.020
 63I  plan-3  H8   0.020
 63I  plan-3  H9   0.020
 63I  plan-3  H23  0.020
 63I  plan-3  H28  0.020
 63I  plan-3  N18  0.020

