# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 00:17:30 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1cc(ccn1)c2ccc3ccncc3c2)C4CC4
#
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
 2WF  2WF  N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide  ligand  37  22  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2WF
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
 2WF  C1   C  CR16  0  -0.289  -3.0347  -1.8493   0.5871
 2WF  C2   C  CR16  0  -0.291  -1.7985  -1.2737   0.6643
 2WF  C3   C  CR6   0   0.088  -1.5786   0.0665   0.2530
 2WF  C4   C  CR16  0  -0.368  -2.6360   0.7936  -0.2371
 2WF  C5   C  CR66  0   0.031  -3.9190   0.2186  -0.3343
 2WF  C6   C  CR66  0   0.193  -4.1309  -1.1146   0.0821
 2WF  C7   C  CR16  0  -0.373  -5.4378  -1.6341  -0.0342
 2WF  C8   C  CR16  0  -0.080  -6.4271  -0.8389  -0.5407
 2WF  N9   N  N     0  -0.406  -6.2307   0.4374  -0.9449
 2WF  C10  C  CR16  0  -0.088  -5.0290   0.9350  -0.8431
 2WF  C11  C  CR6   0   0.207  -0.2322   0.6610   0.3516
 2WF  C12  C  CR16  0  -0.402  -0.0519   2.0061   0.6862
 2WF  C13  C  CR16  0  -0.055   1.2358   2.4956   0.7616
 2WF  N14  N  N     0  -0.427   2.3282   1.7704   0.5378
 2WF  C15  C  CR6   0   0.549   2.1608   0.4993   0.2206
 2WF  C16  C  CR16  0  -0.484   0.9005  -0.1000   0.1151
 2WF  N17  N  NH1   0  -0.751   3.2655  -0.3065  -0.0266
 2WF  C18  C  C     0   0.587   4.5996  -0.0029   0.0189
 2WF  O19  O  O     0  -0.453   5.0468   1.0936   0.2863
 2WF  C20  C  CH1   0  -0.445   5.4698  -1.1687  -0.2922
 2WF  C21  C  CH2   0  -0.463   6.7817  -0.9015  -0.9841
 2WF  C22  C  CH2   0  -0.463   6.7783  -1.2812   0.4495
 2WF  H1   H  HCR6  0   0.267  -3.1844  -2.8695   0.9175
 2WF  H2   H  HCR6  0   0.268  -0.9739  -1.8462   1.0696
 2WF  H3   H  HCR6  0   0.265  -2.4958   1.8135  -0.5756
 2WF  H4   H  HCR6  0   0.272  -5.6528  -2.6490   0.2738
 2WF  H5   H  HCR6  0   0.267  -7.4374  -1.2169  -0.6402
 2WF  H6   H  HCR6  0   0.269  -4.8859   1.9615  -1.1705
 2WF  H7   H  HCR6  0   0.268  -0.8895   2.6531   0.9073
 2WF  H8   H  HCR6  0   0.266   1.4038   3.5339   1.0243
 2WF  H9   H  HCR6  0   0.281   0.8201  -1.1428  -0.1656
 2WF  H10  H  HNH1  0   0.422   3.0434  -1.2615  -0.2617
 2WF  H11  H  HCH1  0   0.285   4.9736  -2.1000  -0.5397
 2WF  H12  H  HCH2  0   0.266   7.0996  -1.6341  -1.7138
 2WF  H13  H  HCH2  0   0.260   7.0058   0.1255  -1.2400
 2WF  H14  H  HCH2  0   0.260   6.9970  -0.5148   1.1814
 2WF  H15  H  HCH2  0   0.266   7.0937  -2.2784   0.7247

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
 2WF  C13  N14  aromatic  1.330  0.020  1.330
 2WF  C13  C12  aromatic  1.380  0.020  1.380
 2WF  N14  C15  aromatic  1.321  0.020  1.321
 2WF  C12  C11  aromatic  1.398  0.020  1.398
 2WF  C15  N17  single    1.390  0.020  1.390
 2WF  C15  C16  aromatic  1.400  0.020  1.400
 2WF  N17  C18  single    1.369  0.020  1.369
 2WF  C20  C18  single    1.488  0.020  1.488
 2WF  C20  C21  single    1.507  0.020  1.507
 2WF  C20  C22  single    1.508  0.020  1.508
 2WF  C11  C16  aromatic  1.385  0.020  1.385
 2WF  C11  C3   single    1.475  0.020  1.475
 2WF  C18  O19  double    1.214  0.020  1.214
 2WF  C21  C22  single    1.483  0.020  1.483
 2WF  C4   C3   aromatic  1.374  0.020  1.374
 2WF  C4   C5   aromatic  1.409  0.020  1.409
 2WF  C3   C2   aromatic  1.419  0.020  1.419
 2WF  C10  C5   aromatic  1.416  0.020  1.416
 2WF  C10  N9   aromatic  1.305  0.020  1.305
 2WF  C5   C6   aromatic  1.413  0.020  1.413
 2WF  C2   C1   aromatic  1.366  0.020  1.366
 2WF  N9   C8   aromatic  1.353  0.020  1.353
 2WF  C6   C1   aromatic  1.413  0.020  1.413
 2WF  C6   C7   aromatic  1.411  0.020  1.411
 2WF  C8   C7   aromatic  1.367  0.020  1.367
 2WF  C1   H1   single    0.930  0.020  1.080
 2WF  C2   H2   single    0.930  0.020  1.080
 2WF  C4   H3   single    0.930  0.020  1.080
 2WF  C7   H4   single    0.930  0.020  1.080
 2WF  C8   H5   single    0.930  0.020  1.080
 2WF  C10  H6   single    0.930  0.020  1.080
 2WF  C12  H7   single    0.930  0.020  1.080
 2WF  C13  H8   single    0.930  0.020  1.080
 2WF  C16  H9   single    0.930  0.020  1.080
 2WF  N17  H10  single    0.860  0.020  1.020
 2WF  C20  H11  single    0.970  0.020  1.090
 2WF  C21  H12  single    0.970  0.020  1.090
 2WF  C21  H13  single    0.970  0.020  1.090
 2WF  C22  H14  single    0.970  0.020  1.090
 2WF  C22  H15  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
 2WF  H1   C1   C6   119.46  3.000
 2WF  H1   C1   C2   120.33  3.000
 2WF  C6   C1   C2   120.21  3.000
 2WF  H2   C2   C3   119.34  3.000
 2WF  H2   C2   C1   119.19  3.000
 2WF  C3   C2   C1   121.46  3.000
 2WF  C11  C3   C4   120.87  3.000
 2WF  C4   C3   C2   118.95  3.000
 2WF  C11  C3   C2   120.18  3.000
 2WF  H3   C4   C5   118.70  3.000
 2WF  H3   C4   C3   120.66  3.000
 2WF  C5   C4   C3   120.63  3.000
 2WF  C10  C5   C6   117.77  3.000
 2WF  C6   C5   C4   120.08  3.000
 2WF  C10  C5   C4   122.15  3.000
 2WF  C7   C6   C5   117.52  3.000
 2WF  C7   C6   C1   123.81  3.000
 2WF  C5   C6   C1   118.67  3.000
 2WF  H4   C7   C8   120.49  3.000
 2WF  H4   C7   C6   120.38  3.000
 2WF  C8   C7   C6   119.13  3.000
 2WF  H5   C8   N9   115.92  3.000
 2WF  H5   C8   C7   120.41  3.000
 2WF  N9   C8   C7   123.68  3.000
 2WF  C10  N9   C8   118.05  3.000
 2WF  H6   C10  N9   117.26  3.000
 2WF  H6   C10  C5   118.88  3.000
 2WF  N9   C10  C5   123.86  3.000
 2WF  C16  C11  C12  117.66  3.000
 2WF  C16  C11  C3   120.90  3.000
 2WF  C12  C11  C3   121.44  3.000
 2WF  H7   C12  C13  119.97  3.000
 2WF  H7   C12  C11  121.66  3.000
 2WF  C13  C12  C11  118.35  3.000
 2WF  H8   C13  N14  115.82  3.000
 2WF  H8   C13  C12  119.85  3.000
 2WF  N14  C13  C12  124.32  3.000
 2WF  C15  N14  C13  117.46  3.000
 2WF  N17  C15  C16  117.01  3.000
 2WF  C16  C15  N14  122.98  3.000
 2WF  N17  C15  N14  120.01  3.000
 2WF  H9   C16  C15  119.92  3.000
 2WF  H9   C16  C11  120.84  3.000
 2WF  C15  C16  C11  119.23  3.000
 2WF  H10  N17  C18  115.62  3.000
 2WF  H10  N17  C15  114.56  3.000
 2WF  C18  N17  C15  129.81  3.000
 2WF  C20  C18  O19  122.57  3.000
 2WF  O19  C18  N17  124.51  3.000
 2WF  C20  C18  N17  112.91  3.000
 2WF  H11  C20  C22  116.45  3.000
 2WF  H11  C20  C21  116.49  3.000
 2WF  C22  C20  C21   58.92  3.000
 2WF  H11  C20  C18  116.95  3.000
 2WF  C22  C20  C18  117.59  3.000
 2WF  C21  C20  C18  117.80  3.000
 2WF  H13  C21  H12  114.99  3.000
 2WF  H13  C21  C22  118.18  3.000
 2WF  H12  C21  C22  118.65  3.000
 2WF  H13  C21  C20  117.20  3.000
 2WF  H12  C21  C20  116.45  3.000
 2WF  C22  C21  C20   60.58  3.000
 2WF  H15  C22  H14  114.96  3.000
 2WF  H15  C22  C21  118.78  3.000
 2WF  H14  C22  C21  118.17  3.000
 2WF  H15  C22  C20  116.55  3.000
 2WF  H14  C22  C20  117.07  3.000
 2WF  C21  C22  C20   60.50  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
 2WF  CONST_01  C11  C3   C2   C1    180.00   0.0  0
 2WF  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 2WF  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 2WF  CONST_04  C10  C5   C6   C1    180.00   0.0  0
 2WF  CONST_05  C8   C7   C6   C1    180.00   0.0  0
 2WF  CONST_08  C5   C4   C3   C2      0.00   0.0  0
 2WF  CONST_09  C5   C6   C1   C2      0.00   0.0  0
 2WF  CONST_10  C7   C6   C1   C2    180.00   0.0  0
 2WF  CONST_11  C13  C12  C11  C3    180.00   0.0  0
 2WF  CONST_12  C15  C16  C11  C3    180.00   0.0  0
 2WF  CONST_13  C10  C5   C4   C3    180.00   0.0  0
 2WF  CONST_14  C6   C5   C4   C3      0.00   0.0  0
 2WF  CONST_15  C6   C1   C2   C3      0.00   0.0  0
 2WF  CONST_18  N9   C10  C5   C4    180.00   0.0  0
 2WF  CONST_19  C7   C6   C5   C4    180.00   0.0  0
 2WF  CONST_20  C11  C3   C4   C5    180.00   0.0  0
 2WF  CONST_21  C8   N9   C10  C5      0.00   0.0  0
 2WF  CONST_22  C8   C7   C6   C5      0.00   0.0  0
 2WF  CONST_23  N9   C10  C5   C6      0.00   0.0  0
 2WF  CONST_24  N9   C8   C7   C6      0.00   0.0  0
 2WF  CONST_25  C10  C5   C6   C7      0.00   0.0  0
 2WF  CONST_26  C10  N9   C8   C7      0.00   0.0  0
 2WF  CONST_27  N14  C13  C12  C11     0.00   0.0  0
 2WF  CONST_28  N14  C15  C16  C11     0.00   0.0  0
 2WF  CONST_29  C15  N14  C13  C12     0.00   0.0  0
 2WF  CONST_30  C15  C16  C11  C12     0.00   0.0  0
 2WF  CONST_31  C16  C15  N14  C13     0.00   0.0  0
 2WF  CONST_32  C16  C11  C12  C13     0.00   0.0  0
 2WF  CONST_33  N17  C15  C16  C11   180.00   0.0  0
 2WF  CONST_34  N17  C15  N14  C13   180.00   0.0  0
 2WF  CONST_35  H4   C7   C6   C1      0.00   0.0  0
 2WF  CONST_36  H3   C4   C3   C2    180.00   0.0  0
 2WF  CONST_37  H7   C12  C11  C3      0.00   0.0  0
 2WF  CONST_38  H9   C16  C11  C3      0.00   0.0  0
 2WF  CONST_39  H1   C1   C2   C3    180.00   0.0  0
 2WF  CONST_40  H2   C2   C3   C4    180.00   0.0  0
 2WF  CONST_41  H6   C10  C5   C4      0.00   0.0  0
 2WF  CONST_42  H5   C8   C7   C6    180.00   0.0  0
 2WF  CONST_43  H8   C13  C12  C11   180.00   0.0  0
 2WF  CONST_44  C20  C18  N17  C15   180.00   0.0  0
 2WF  CONST_45  C18  N17  C15  N14     0.00   0.0  0
 2WF  CONST_46  C18  N17  C15  C16   180.00   0.0  0
 2WF  CONST_47  H10  N17  C15  N14   180.00   0.0  0
 2WF  CONST_48  O19  C18  N17  C15     0.00   0.0  0
 2WF  Var_01    C22  C21  C20  C18   107.07  30.0  1
 2WF  Var_02    H14  C22  C21  C20  -106.87  30.0  1
 2WF  Var_03    C21  C20  C18  N17   147.98  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
 2WF  chir_01  C20  C18  C21  C22  both

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
 2WF  plan-1  C3   0.020
 2WF  plan-1  C11  0.020
 2WF  plan-1  C12  0.020
 2WF  plan-1  C13  0.020
 2WF  plan-1  N14  0.020
 2WF  plan-1  C15  0.020
 2WF  plan-1  C16  0.020
 2WF  plan-1  N17  0.020
 2WF  plan-1  H7   0.020
 2WF  plan-1  H8   0.020
 2WF  plan-1  H9   0.020
 2WF  plan-2  C1   0.020
 2WF  plan-2  C2   0.020
 2WF  plan-2  C3   0.020
 2WF  plan-2  C4   0.020
 2WF  plan-2  C5   0.020
 2WF  plan-2  C6   0.020
 2WF  plan-2  C7   0.020
 2WF  plan-2  C8   0.020
 2WF  plan-2  N9   0.020
 2WF  plan-2  C10  0.020
 2WF  plan-2  C11  0.020
 2WF  plan-2  H1   0.020
 2WF  plan-2  H2   0.020
 2WF  plan-2  H3   0.020
 2WF  plan-2  H4   0.020
 2WF  plan-2  H5   0.020
 2WF  plan-2  H6   0.020
 2WF  plan-3  C15  0.020
 2WF  plan-3  N17  0.020
 2WF  plan-3  C18  0.020
 2WF  plan-3  O19  0.020
 2WF  plan-3  C20  0.020
 2WF  plan-3  H10  0.020

