# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 03:51:55 2022
#   Inital geometry file: a 137 line input string
#   Ligand name: 7-{[3-(2-{[(6-aminopyridin-2-yl)methyl]amino}ethoxy)phenoxy]methyl}quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(CNCCOc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1
#
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
 V0P  V0P  7-{[3-(2-{[(6-aminopyridin-2-yl)methyl]amino}ethoxy)phenoxy]methyl}quinolin-2-amine  ligand  56  31  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V0P
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
 V0P  C02  C  CR6   0   0.435   6.0712   4.2701  22.0966
 V0P  C03  C  CR16  0  -0.390   4.7959   4.6428  22.5619
 V0P  C04  C  CR16  0  -0.143   4.2954   5.8646  22.1765
 V0P  C05  C  CR16  0  -0.377   5.0507   6.6928  21.3473
 V0P  C06  C  CR6   0   0.237   6.2928   6.2415  20.9367
 V0P  C07  C  CH2   0  -0.376   7.1816   7.0764  20.0420
 V0P  C09  C  CH2   0  -0.324   8.6083   7.9367  21.8341
 V0P  C10  C  CH2   0  -0.193   8.2756   9.4124  21.7838
 V0P  C12  C  CR6   0   0.426   9.0955  11.3824  20.7154
 V0P  C13  C  CR16  0  -0.382  10.0288  11.9414  19.8436
 V0P  C14  C  CR16  0  -0.223   9.9665  13.2969  19.5658
 V0P  C15  C  CR16  0  -0.381   8.9949  14.1073  20.1301
 V0P  C16  C  CR6   0   0.422   8.0650  13.5431  21.0008
 V0P  C18  C  CH2   0  -0.264   6.1159  13.8702  22.3391
 V0P  C19  C  CR6   0   0.098   5.1821  14.9980  22.6630
 V0P  C20  C  CR16  0  -0.296   4.5281  15.6829  21.6153
 V0P  C21  C  CR16  0  -0.304   3.6579  16.7011  21.8991
 V0P  C22  C  CR66  0   0.047   3.4004  17.0761  23.2322
 V0P  C23  C  CR16  0  -0.178   2.5086  18.1198  23.5885
 V0P  C24  C  CR16  0  -0.373   2.3077  18.4213  24.8955
 V0P  C25  C  CR6   0   0.440   3.0112  17.6730  25.8920
 V0P  C28  C  CR66  0   0.237   4.0468  16.3965  24.2898
 V0P  C29  C  CR16  0  -0.370   4.9457  15.3546  23.9671
 V0P  C30  C  CR16  0  -0.536   8.1115  12.1814  21.3004
 V0P  N01  N  NH2   0  -0.834   6.6005   3.0520  22.4067
 V0P  N08  N  NH1   0  -0.579   8.5279   7.2868  20.5389
 V0P  N26  N  NH2   0  -0.835   2.7836  17.9431  27.2001
 V0P  N27  N  N     0  -0.505   3.8468  16.7052  25.5919
 V0P  N31  N  N     0  -0.476   6.7897   5.0601  21.3052
 V0P  O11  O  O2    0  -0.466   9.2126  10.0625  20.9441
 V0P  O17  O  O2    0  -0.471   7.1495  14.3877  21.5178
 V0P  H1   H  HCR6  0   0.262   4.2334   3.9817  23.2084
 V0P  H2   H  HCR6  0   0.262   3.3201   6.1811  22.5246
 V0P  H3   H  HCR6  0   0.251   4.6852   7.6628  21.0378
 V0P  H4   H  HCH2  0   0.253   7.2627   6.5834  19.0690
 V0P  H5   H  HCH2  0   0.239   6.7013   8.0386  19.8511
 V0P  H6   H  HCH2  0   0.212   7.9483   7.4930  22.5944
 V0P  H7   H  HCH2  0   0.243   9.6272   7.8160  22.2083
 V0P  H8   H  HCH2  0   0.233   8.3188   9.8159  22.8016
 V0P  H9   H  HCH2  0   0.225   7.2550   9.5713  21.4162
 V0P  H10  H  HCR6  0   0.253  10.7888  11.3154  19.3942
 V0P  H11  H  HCR6  0   0.255  10.6901  13.7321  18.8884
 V0P  H12  H  HCR6  0   0.254   8.9507  15.1646  19.9036
 V0P  H13  H  HCH2  0   0.241   5.5739  13.0770  21.8104
 V0P  H14  H  HCH2  0   0.247   6.5250  13.4378  23.2583
 V0P  H15  H  HCR6  0   0.250   4.7113  15.3977  20.5869
 V0P  H16  H  HCR6  0   0.256   3.1529  17.2285  21.0982
 V0P  H17  H  HCR6  0   0.268   1.9917  18.6708  22.8117
 V0P  H18  H  HCR6  0   0.272   1.6312  19.2123  25.1925
 V0P  H19  H  HCR6  0   0.250   5.4461  14.8392  24.7788
 V0P  H20  H  HCR6  0   0.303   7.3980  11.7482  21.9860
 V0P  H21  H  HNH2  0   0.379   7.5927   2.9476  22.2709
 V0P  H22  H  HNH2  0   0.389   6.2392   2.5728  23.2146
 V0P  H23  H  HNH1  0   0.353   8.9921   6.3903  20.5976
 V0P  H25  H  HNH2  0   0.386   3.4172  17.5525  27.8773
 V0P  H26  H  HNH2  0   0.397   2.3578  18.8176  27.4553

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
 V0P  C14  C15  aromatic  1.385  0.020  1.385
 V0P  C14  C13  aromatic  1.385  0.020  1.385
 V0P  C15  C16  aromatic  1.393  0.020  1.393
 V0P  N01  C02  single    1.364  0.020  1.364
 V0P  C03  C02  aromatic  1.408  0.020  1.408
 V0P  C03  C04  aromatic  1.375  0.020  1.375
 V0P  C02  N31  aromatic  1.329  0.020  1.329
 V0P  C13  C12  aromatic  1.394  0.020  1.394
 V0P  C04  C05  aromatic  1.394  0.020  1.394
 V0P  C16  O17  single    1.349  0.020  1.349
 V0P  C16  C30  aromatic  1.395  0.020  1.395
 V0P  N31  C06  aromatic  1.334  0.020  1.334
 V0P  O17  C18  single    1.418  0.020  1.418
 V0P  C20  C21  aromatic  1.369  0.020  1.369
 V0P  C20  C19  aromatic  1.412  0.020  1.412
 V0P  C05  C06  aromatic  1.384  0.020  1.384
 V0P  C06  C07  single    1.512  0.020  1.512
 V0P  C21  C22  aromatic  1.409  0.020  1.409
 V0P  C12  C30  aromatic  1.396  0.020  1.396
 V0P  C12  O11  single    1.345  0.020  1.345
 V0P  N08  C07  single    1.450  0.020  1.450
 V0P  N08  C09  single    1.451  0.020  1.451
 V0P  C18  C19  single    1.500  0.020  1.500
 V0P  C19  C29  aromatic  1.373  0.020  1.373
 V0P  O11  C10  single    1.416  0.020  1.416
 V0P  C22  C23  aromatic  1.418  0.020  1.418
 V0P  C22  C28  aromatic  1.414  0.020  1.414
 V0P  C23  C24  aromatic  1.356  0.020  1.356
 V0P  C09  C10  single    1.514  0.020  1.514
 V0P  C29  C28  aromatic  1.413  0.020  1.413
 V0P  C28  N27  aromatic  1.353  0.020  1.353
 V0P  C24  C25  aromatic  1.431  0.020  1.431
 V0P  N27  C25  aromatic  1.313  0.020  1.313
 V0P  C25  N26  single    1.355  0.020  1.355
 V0P  C03  H1   single    0.930  0.020  1.080
 V0P  C04  H2   single    0.930  0.020  1.080
 V0P  C05  H3   single    0.930  0.020  1.080
 V0P  C07  H4   single    0.970  0.020  1.090
 V0P  C07  H5   single    0.970  0.020  1.090
 V0P  C09  H6   single    0.970  0.020  1.090
 V0P  C09  H7   single    0.970  0.020  1.090
 V0P  C10  H8   single    0.970  0.020  1.090
 V0P  C10  H9   single    0.970  0.020  1.090
 V0P  C13  H10  single    0.930  0.020  1.080
 V0P  C14  H11  single    0.930  0.020  1.080
 V0P  C15  H12  single    0.930  0.020  1.080
 V0P  C18  H13  single    0.970  0.020  1.090
 V0P  C18  H14  single    0.970  0.020  1.090
 V0P  C20  H15  single    0.930  0.020  1.080
 V0P  C21  H16  single    0.930  0.020  1.080
 V0P  C23  H17  single    0.930  0.020  1.080
 V0P  C24  H18  single    0.930  0.020  1.080
 V0P  C29  H19  single    0.930  0.020  1.080
 V0P  C30  H20  single    0.930  0.020  1.080
 V0P  N01  H21  single    0.890  0.020  1.040
 V0P  N01  H22  single    0.890  0.020  1.040
 V0P  N08  H23  single    0.890  0.020  1.040
 V0P  N26  H25  single    0.890  0.020  1.040
 V0P  N26  H26  single    0.890  0.020  1.040

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
 V0P  N31  C02  N01  117.16  3.000
 V0P  N31  C02  C03  121.94  3.000
 V0P  N01  C02  C03  120.86  3.000
 V0P  H1   C03  C04  121.39  3.000
 V0P  H1   C03  C02  120.43  3.000
 V0P  C04  C03  C02  118.18  3.000
 V0P  H2   C04  C05  120.37  3.000
 V0P  H2   C04  C03  119.82  3.000
 V0P  C05  C04  C03  119.81  3.000
 V0P  H3   C05  C06  120.72  3.000
 V0P  H3   C05  C04  121.31  3.000
 V0P  C06  C05  C04  117.97  3.000
 V0P  N31  C06  C07  115.69  3.000
 V0P  C07  C06  C05  121.53  3.000
 V0P  N31  C06  C05  122.78  3.000
 V0P  H5   C07  H4   105.91  3.000
 V0P  H5   C07  N08  109.89  3.000
 V0P  H4   C07  N08  107.54  3.000
 V0P  H5   C07  C06  109.35  3.000
 V0P  H4   C07  C06  108.72  3.000
 V0P  N08  C07  C06  115.01  3.000
 V0P  H7   C09  H6   106.16  3.000
 V0P  H7   C09  N08  107.94  3.000
 V0P  H6   C09  N08  113.75  3.000
 V0P  H7   C09  C10  108.92  3.000
 V0P  H6   C09  C10  106.51  3.000
 V0P  N08  C09  C10  113.25  3.000
 V0P  H9   C10  H8   107.14  3.000
 V0P  H9   C10  O11  110.53  3.000
 V0P  H8   C10  O11  110.83  3.000
 V0P  H9   C10  C09  110.92  3.000
 V0P  H8   C10  C09  108.63  3.000
 V0P  O11  C10  C09  108.77  3.000
 V0P  O11  C12  C30  123.50  3.000
 V0P  O11  C12  C13  116.21  3.000
 V0P  C30  C12  C13  120.29  3.000
 V0P  H10  C13  C14  120.95  3.000
 V0P  H10  C13  C12  119.86  3.000
 V0P  C14  C13  C12  119.19  3.000
 V0P  H11  C14  C15  119.25  3.000
 V0P  H11  C14  C13  119.27  3.000
 V0P  C15  C14  C13  121.49  3.000
 V0P  H12  C15  C16  119.95  3.000
 V0P  H12  C15  C14  120.99  3.000
 V0P  C16  C15  C14  119.07  3.000
 V0P  O17  C16  C30  123.47  3.000
 V0P  C30  C16  C15  120.48  3.000
 V0P  O17  C16  C15  116.05  3.000
 V0P  H14  C18  H13  107.68  3.000
 V0P  H14  C18  O17  110.97  3.000
 V0P  H13  C18  O17  110.18  3.000
 V0P  H14  C18  C19  110.38  3.000
 V0P  H13  C18  C19  109.90  3.000
 V0P  O17  C18  C19  107.73  3.000
 V0P  C29  C19  C20  119.94  3.000
 V0P  C29  C19  C18  120.53  3.000
 V0P  C20  C19  C18  119.53  3.000
 V0P  H15  C20  C21  120.02  3.000
 V0P  H15  C20  C19  119.90  3.000
 V0P  C21  C20  C19  120.08  3.000
 V0P  H16  C21  C22  118.99  3.000
 V0P  H16  C21  C20  120.32  3.000
 V0P  C22  C21  C20  120.69  3.000
 V0P  C28  C22  C23  116.96  3.000
 V0P  C28  C22  C21  119.77  3.000
 V0P  C23  C22  C21  123.27  3.000
 V0P  H17  C23  C24  120.48  3.000
 V0P  H17  C23  C22  119.60  3.000
 V0P  C24  C23  C22  119.92  3.000
 V0P  H18  C24  C25  119.89  3.000
 V0P  H18  C24  C23  121.29  3.000
 V0P  C25  C24  C23  118.82  3.000
 V0P  N27  C25  N26  118.32  3.000
 V0P  N26  C25  C24  119.05  3.000
 V0P  N27  C25  C24  122.61  3.000
 V0P  N27  C28  C29  118.81  3.000
 V0P  N27  C28  C22  122.87  3.000
 V0P  C29  C28  C22  118.32  3.000
 V0P  H19  C29  C28  118.24  3.000
 V0P  H19  C29  C19  120.56  3.000
 V0P  C28  C29  C19  121.20  3.000
 V0P  H20  C30  C16  120.38  3.000
 V0P  H20  C30  C12  120.13  3.000
 V0P  C16  C30  C12  119.48  3.000
 V0P  H22  N01  H21  114.38  3.000
 V0P  H22  N01  C02  117.93  3.000
 V0P  H21  N01  C02  116.38  3.000
 V0P  H23  N08  C09  108.64  3.000
 V0P  H23  N08  C07  108.51  3.000
 V0P  C09  N08  C07  114.97  3.000
 V0P  H26  N26  H25  115.68  3.000
 V0P  H26  N26  C25  119.31  3.000
 V0P  H25  N26  C25  117.82  3.000
 V0P  C28  N27  C25  118.82  3.000
 V0P  C06  N31  C02  119.32  3.000
 V0P  C12  O11  C10  119.59  3.000
 V0P  C18  O17  C16  119.23  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
 V0P  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 V0P  CONST_02  C05  C06  N31  C02     0.00   0.0  0
 V0P  CONST_03  C06  N31  C02  C03     0.00   0.0  0
 V0P  CONST_04  C06  C05  C04  C03     0.00   0.0  0
 V0P  CONST_05  N31  C02  C03  C04     0.00   0.0  0
 V0P  CONST_06  N31  C06  C05  C04     0.00   0.0  0
 V0P  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 V0P  CONST_08  C15  C16  C30  C12     0.00   0.0  0
 V0P  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 V0P  CONST_10  C16  C30  C12  C13     0.00   0.0  0
 V0P  CONST_11  C30  C16  C15  C14     0.00   0.0  0
 V0P  CONST_12  C30  C12  C13  C14     0.00   0.0  0
 V0P  CONST_13  C22  C21  C20  C19     0.00   0.0  0
 V0P  CONST_14  C22  C28  C29  C19     0.00   0.0  0
 V0P  CONST_15  N27  C28  C29  C19   180.00   0.0  0
 V0P  CONST_16  C23  C22  C21  C20   180.00   0.0  0
 V0P  CONST_17  C28  C22  C21  C20     0.00   0.0  0
 V0P  CONST_18  C28  C29  C19  C20     0.00   0.0  0
 V0P  CONST_19  C29  C19  C20  C21     0.00   0.0  0
 V0P  CONST_20  C24  C23  C22  C21   180.00   0.0  0
 V0P  CONST_21  C29  C28  C22  C21     0.00   0.0  0
 V0P  CONST_22  N27  C28  C22  C21   180.00   0.0  0
 V0P  CONST_23  C25  C24  C23  C22     0.00   0.0  0
 V0P  CONST_24  C25  N27  C28  C22     0.00   0.0  0
 V0P  CONST_25  C29  C28  C22  C23   180.00   0.0  0
 V0P  CONST_26  N27  C28  C22  C23     0.00   0.0  0
 V0P  CONST_27  N27  C25  C24  C23     0.00   0.0  0
 V0P  CONST_28  C28  C22  C23  C24     0.00   0.0  0
 V0P  CONST_29  C28  N27  C25  C24     0.00   0.0  0
 V0P  CONST_30  C29  C28  N27  C25   180.00   0.0  0
 V0P  CONST_31  C07  C06  N31  C02   180.00   0.0  0
 V0P  CONST_32  N01  C02  C03  C04   180.00   0.0  0
 V0P  CONST_33  C07  C06  C05  C04   180.00   0.0  0
 V0P  CONST_34  N01  C02  N31  C06   180.00   0.0  0
 V0P  CONST_35  O17  C16  C30  C12   180.00   0.0  0
 V0P  CONST_36  O17  C16  C15  C14   180.00   0.0  0
 V0P  CONST_37  O11  C12  C13  C14   180.00   0.0  0
 V0P  CONST_38  O11  C12  C30  C16   180.00   0.0  0
 V0P  CONST_39  C21  C20  C19  C18   180.00   0.0  0
 V0P  CONST_40  C28  C29  C19  C18   180.00   0.0  0
 V0P  CONST_41  N26  C25  C24  C23   180.00   0.0  0
 V0P  CONST_42  N26  C25  N27  C28   180.00   0.0  0
 V0P  CONST_43  H2   C04  C03  C02   180.00   0.0  0
 V0P  CONST_44  H3   C05  C04  C03   180.00   0.0  0
 V0P  CONST_45  H1   C03  C04  C05   180.00   0.0  0
 V0P  CONST_46  H11  C14  C13  C12   180.00   0.0  0
 V0P  CONST_47  H12  C15  C14  C13   180.00   0.0  0
 V0P  CONST_48  H20  C30  C12  C13   180.00   0.0  0
 V0P  CONST_49  H10  C13  C14  C15   180.00   0.0  0
 V0P  CONST_50  H16  C21  C20  C19   180.00   0.0  0
 V0P  CONST_51  H19  C29  C19  C20   180.00   0.0  0
 V0P  CONST_52  H17  C23  C22  C21     0.00   0.0  0
 V0P  CONST_53  H15  C20  C21  C22   180.00   0.0  0
 V0P  CONST_54  H18  C24  C23  C22   180.00   0.0  0
 V0P  CONST_57  H25  N26  C25  C24   180.00   0.0  0
 V0P  Var_01    N08  C07  C06  C05   126.83  30.0  2
 V0P  Var_02    C13  C12  O11  C10  -177.94  30.0  1
 V0P  Var_03    C19  C18  O17  C16  -174.80  30.0  3
 V0P  Var_04    C30  C16  O17  C18    -4.49  30.0  1
 V0P  Var_05    O17  C18  C19  C20    59.61  30.0  2
 V0P  Var_06    C09  N08  C07  C06   -58.71  30.0  2
 V0P  Var_07    H8   C10  O11  C12   -62.47  30.0  3
 V0P  Var_08    C10  C09  N08  C07   -73.20  30.0  3
 V0P  Var_09    O11  C10  C09  N08   -61.59  30.0  3

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
 V0P  plan-1  C02  0.020
 V0P  plan-1  C03  0.020
 V0P  plan-1  C04  0.020
 V0P  plan-1  C05  0.020
 V0P  plan-1  C06  0.020
 V0P  plan-1  C07  0.020
 V0P  plan-1  N01  0.020
 V0P  plan-1  N31  0.020
 V0P  plan-1  H1   0.020
 V0P  plan-1  H2   0.020
 V0P  plan-1  H3   0.020
 V0P  plan-2  C12  0.020
 V0P  plan-2  C13  0.020
 V0P  plan-2  C14  0.020
 V0P  plan-2  C15  0.020
 V0P  plan-2  C16  0.020
 V0P  plan-2  C30  0.020
 V0P  plan-2  O11  0.020
 V0P  plan-2  O17  0.020
 V0P  plan-2  H10  0.020
 V0P  plan-2  H11  0.020
 V0P  plan-2  H12  0.020
 V0P  plan-2  H20  0.020
 V0P  plan-3  C18  0.020
 V0P  plan-3  C19  0.020
 V0P  plan-3  C20  0.020
 V0P  plan-3  C21  0.020
 V0P  plan-3  C22  0.020
 V0P  plan-3  C23  0.020
 V0P  plan-3  C24  0.020
 V0P  plan-3  C25  0.020
 V0P  plan-3  C28  0.020
 V0P  plan-3  C29  0.020
 V0P  plan-3  N26  0.020
 V0P  plan-3  N27  0.020
 V0P  plan-3  H15  0.020
 V0P  plan-3  H16  0.020
 V0P  plan-3  H17  0.020
 V0P  plan-3  H18  0.020
 V0P  plan-3  H19  0.020
 V0P  plan-4  C02  0.020
 V0P  plan-4  N01  0.020
 V0P  plan-4  H21  0.020
 V0P  plan-4  H22  0.020
 V0P  plan-5  C25  0.020
 V0P  plan-5  N26  0.020
 V0P  plan-5  H25  0.020
 V0P  plan-5  H26  0.020

