# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 06:29:13 2022
#   Inital geometry file: a 131 line input string
#   Ligand name: 7-{[3-({[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2ccc(COc3cccc(CNCCc4ccccn4)c3)cc2n1
#
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
 V57  V57  7-{[3-({[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]methyl}quinolin-2-amine  ligand  53  29  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V57
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
 V57  C02  C  CR6   0   0.439   -1.9068  15.9376  -24.7773
 V57  C03  C  CR16  0  -0.377   -1.3926  17.0577  -24.0513
 V57  C04  C  CR16  0  -0.178   -2.0803  17.5063  -22.9711
 V57  C05  C  CR66  0   0.045   -3.2823  16.8634  -22.5815
 V57  C06  C  CR16  0  -0.303   -4.0522  17.2659  -21.4730
 V57  C07  C  CR16  0  -0.294   -5.2043  16.6026  -21.1492
 V57  C08  C  CR6   0   0.036   -5.6401  15.5046  -21.9236
 V57  C09  C  CH2   0  -0.196   -6.9235  14.8457  -21.5066
 V57  C11  C  CR6   0   0.423   -8.2381  12.9393  -22.0196
 V57  C12  C  CR16  0  -0.395   -9.1990  13.2572  -21.0644
 V57  C13  C  CR16  0  -0.227  -10.2839  12.4038  -20.8932
 V57  C14  C  CR16  0  -0.326  -10.4154  11.2523  -21.6499
 V57  C15  C  CR6   0   0.092   -9.4558  10.9375  -22.6131
 V57  C16  C  CH2   0  -0.332   -9.6252   9.7056  -23.4719
 V57  C18  C  CH2   0  -0.257   -7.6107   8.4646  -22.9626
 V57  C19  C  CH2   0  -0.507   -6.2640   8.0132  -23.5197
 V57  C20  C  CR6   0   0.250   -5.4393   7.3253  -22.4705
 V57  C21  C  CR16  0  -0.346   -5.2624   5.9442  -22.4737
 V57  C22  C  CR16  0  -0.149   -4.5179   5.3552  -21.4637
 V57  C23  C  CR16  0  -0.329   -3.9720   6.1631  -20.4786
 V57  C24  C  CR16  0  -0.081   -4.2008   7.5287  -20.5579
 V57  C26  C  CR16  0  -0.391   -8.3743  11.7851  -22.7909
 V57  C27  C  CR16  0  -0.376   -4.9035  15.0988  -23.0082
 V57  C28  C  CR66  0   0.243   -3.7080  15.7653  -23.3638
 V57  N01  N  NH2   0  -0.834   -1.2027  15.4601  -25.8336
 V57  N17  N  NH1   0  -0.600   -8.3698   9.1837  -23.9671
 V57  N25  N  N     0  -0.420   -4.9118   8.0988  -21.5221
 V57  N29  N  N     0  -0.506   -3.0194  15.3252  -24.4429
 V57  O10  O  O2    0  -0.481   -7.1395  13.6849  -22.2685
 V57  H1   H  HCR6  0   0.271   -0.4720  17.5303  -24.3696
 V57  H2   H  HCR6  0   0.267   -1.7179  18.3543  -22.4022
 V57  H3   H  HCR6  0   0.255   -3.7181  18.1069  -20.8769
 V57  H4   H  HCR6  0   0.249   -5.7869  16.9175  -20.2915
 V57  H5   H  HCH2  0   0.245   -7.7512  15.5554  -21.6356
 V57  H6   H  HCH2  0   0.242   -6.8751  14.6073  -20.4365
 V57  H7   H  HCR6  0   0.276   -9.1227  14.1430  -20.4488
 V57  H8   H  HCR6  0   0.254  -11.0294  12.6467  -20.1466
 V57  H9   H  HCR6  0   0.242  -11.2595  10.5915  -21.4936
 V57  H10  H  HCH2  0   0.256  -10.2411   9.9720  -24.3357
 V57  H11  H  HCH2  0   0.213  -10.2060   8.9617  -22.9046
 V57  H12  H  HCH2  0   0.228   -7.4348   9.1320  -22.1154
 V57  H13  H  HCH2  0   0.205   -8.1576   7.5944  -22.5668
 V57  H14  H  HCH2  0   0.243   -6.4211   7.3423  -24.3680
 V57  H15  H  HCH2  0   0.245   -5.7249   8.8883  -23.8905
 V57  H16  H  HCR6  0   0.262   -5.7022   5.3437  -23.2594
 V57  H17  H  HCR6  0   0.270   -4.3659   4.2836  -21.4475
 V57  H18  H  HCR6  0   0.266   -3.3829   5.7518  -19.6705
 V57  H19  H  HCR6  0   0.258   -3.7870   8.1941  -19.8075
 V57  H20  H  HCR6  0   0.251   -7.6168  11.5475  -23.5276
 V57  H21  H  HCR6  0   0.244   -5.2145  14.2607  -23.6175
 V57  H22  H  HNH2  0   0.385   -1.6676  14.8179  -26.4535
 V57  H23  H  HNH2  0   0.396   -0.5073  16.0474  -26.2609
 V57  H24  H  HNH1  0   0.354   -8.5540   8.5702  -24.7506

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
 V57  N01  C02  single    1.356  0.020  1.356
 V57  C02  N29  aromatic  1.313  0.020  1.313
 V57  C02  C03  aromatic  1.431  0.020  1.431
 V57  N29  C28  aromatic  1.354  0.020  1.354
 V57  C03  C04  aromatic  1.357  0.020  1.357
 V57  C28  C27  aromatic  1.414  0.020  1.414
 V57  C28  C05  aromatic  1.414  0.020  1.414
 V57  N17  C16  single    1.447  0.020  1.447
 V57  N17  C18  single    1.450  0.020  1.450
 V57  C04  C05  aromatic  1.418  0.020  1.418
 V57  C16  C15  single    1.511  0.020  1.511
 V57  C27  C08  aromatic  1.373  0.020  1.373
 V57  C05  C06  aromatic  1.408  0.020  1.408
 V57  C26  C15  aromatic  1.386  0.020  1.386
 V57  C26  C11  aromatic  1.395  0.020  1.395
 V57  C15  C14  aromatic  1.396  0.020  1.396
 V57  O10  C11  single    1.351  0.020  1.351
 V57  O10  C09  single    1.405  0.020  1.405
 V57  C18  C19  single    1.526  0.020  1.526
 V57  C19  C20  single    1.501  0.020  1.501
 V57  C11  C12  aromatic  1.392  0.020  1.392
 V57  C08  C09  single    1.502  0.020  1.502
 V57  C08  C07  aromatic  1.413  0.020  1.413
 V57  C20  C21  aromatic  1.392  0.020  1.392
 V57  C20  N25  aromatic  1.333  0.020  1.333
 V57  C06  C07  aromatic  1.368  0.020  1.368
 V57  C14  C13  aromatic  1.384  0.020  1.384
 V57  C21  C22  aromatic  1.386  0.020  1.386
 V57  N25  C24  aromatic  1.327  0.020  1.327
 V57  C12  C13  aromatic  1.391  0.020  1.391
 V57  C22  C23  aromatic  1.386  0.020  1.386
 V57  C24  C23  aromatic  1.387  0.020  1.387
 V57  C03  H1   single    0.930  0.020  1.080
 V57  C04  H2   single    0.930  0.020  1.080
 V57  C06  H3   single    0.930  0.020  1.080
 V57  C07  H4   single    0.930  0.020  1.080
 V57  C09  H5   single    0.970  0.020  1.090
 V57  C09  H6   single    0.970  0.020  1.090
 V57  C12  H7   single    0.930  0.020  1.080
 V57  C13  H8   single    0.930  0.020  1.080
 V57  C14  H9   single    0.930  0.020  1.080
 V57  C16  H10  single    0.970  0.020  1.090
 V57  C16  H11  single    0.970  0.020  1.090
 V57  C18  H12  single    0.970  0.020  1.090
 V57  C18  H13  single    0.970  0.020  1.090
 V57  C19  H14  single    0.970  0.020  1.090
 V57  C19  H15  single    0.970  0.020  1.090
 V57  C21  H16  single    0.930  0.020  1.080
 V57  C22  H17  single    0.930  0.020  1.080
 V57  C23  H18  single    0.930  0.020  1.080
 V57  C24  H19  single    0.930  0.020  1.080
 V57  C26  H20  single    0.930  0.020  1.080
 V57  C27  H21  single    0.930  0.020  1.080
 V57  N01  H22  single    0.890  0.020  1.040
 V57  N01  H23  single    0.890  0.020  1.040
 V57  N17  H24  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
 V57  N29  C02  N01  118.30  3.000
 V57  N29  C02  C03  122.71  3.000
 V57  N01  C02  C03  118.97  3.000
 V57  H1   C03  C04  121.38  3.000
 V57  H1   C03  C02  119.88  3.000
 V57  C04  C03  C02  118.73  3.000
 V57  H2   C04  C05  119.62  3.000
 V57  H2   C04  C03  120.47  3.000
 V57  C05  C04  C03  119.91  3.000
 V57  C28  C05  C06  119.53  3.000
 V57  C06  C05  C04  123.38  3.000
 V57  C28  C05  C04  117.09  3.000
 V57  H3   C06  C07  120.37  3.000
 V57  H3   C06  C05  119.10  3.000
 V57  C07  C06  C05  120.53  3.000
 V57  H4   C07  C08  119.60  3.000
 V57  H4   C07  C06  119.95  3.000
 V57  C08  C07  C06  120.46  3.000
 V57  C27  C08  C09  123.26  3.000
 V57  C09  C08  C07  116.91  3.000
 V57  C27  C08  C07  119.83  3.000
 V57  H6   C09  H5   106.76  3.000
 V57  H6   C09  O10  110.85  3.000
 V57  H5   C09  O10  110.76  3.000
 V57  H6   C09  C08  109.17  3.000
 V57  H5   C09  C08  109.15  3.000
 V57  O10  C09  C08  110.08  3.000
 V57  O10  C11  C26  115.74  3.000
 V57  O10  C11  C12  124.18  3.000
 V57  C26  C11  C12  120.08  3.000
 V57  H7   C12  C13  119.18  3.000
 V57  H7   C12  C11  121.95  3.000
 V57  C13  C12  C11  118.87  3.000
 V57  H8   C13  C14  119.89  3.000
 V57  H8   C13  C12  118.96  3.000
 V57  C14  C13  C12  121.14  3.000
 V57  H9   C14  C15  119.84  3.000
 V57  H9   C14  C13  120.17  3.000
 V57  C15  C14  C13  119.98  3.000
 V57  C26  C15  C16  120.88  3.000
 V57  C26  C15  C14  119.16  3.000
 V57  C16  C15  C14  119.94  3.000
 V57  H11  C16  H10  105.92  3.000
 V57  H11  C16  N17  112.97  3.000
 V57  H10  C16  N17  107.82  3.000
 V57  H11  C16  C15  108.49  3.000
 V57  H10  C16  C15  108.26  3.000
 V57  N17  C16  C15  113.03  3.000
 V57  H13  C18  H12  106.49  3.000
 V57  H13  C18  N17  112.39  3.000
 V57  H12  C18  N17  108.57  3.000
 V57  H13  C18  C19  109.62  3.000
 V57  H12  C18  C19  108.77  3.000
 V57  N17  C18  C19  110.85  3.000
 V57  H15  C19  H14  107.41  3.000
 V57  H15  C19  C20  109.46  3.000
 V57  H14  C19  C20  109.89  3.000
 V57  H15  C19  C18  108.81  3.000
 V57  H14  C19  C18  109.76  3.000
 V57  C20  C19  C18  111.42  3.000
 V57  N25  C20  C21  121.81  3.000
 V57  N25  C20  C19  116.67  3.000
 V57  C21  C20  C19  121.51  3.000
 V57  H16  C21  C22  120.76  3.000
 V57  H16  C21  C20  120.03  3.000
 V57  C22  C21  C20  119.21  3.000
 V57  H17  C22  C23  120.74  3.000
 V57  H17  C22  C21  120.47  3.000
 V57  C23  C22  C21  118.80  3.000
 V57  H18  C23  C24  120.48  3.000
 V57  H18  C23  C22  121.60  3.000
 V57  C24  C23  C22  117.92  3.000
 V57  H19  C24  N25  116.32  3.000
 V57  H19  C24  C23  120.09  3.000
 V57  N25  C24  C23  123.58  3.000
 V57  H20  C26  C15  119.94  3.000
 V57  H20  C26  C11  119.30  3.000
 V57  C15  C26  C11  120.76  3.000
 V57  H21  C27  C28  117.81  3.000
 V57  H21  C27  C08  121.32  3.000
 V57  C28  C27  C08  120.87  3.000
 V57  N29  C28  C27  118.51  3.000
 V57  C27  C28  C05  118.78  3.000
 V57  N29  C28  C05  122.71  3.000
 V57  H23  N01  H22  115.49  3.000
 V57  H23  N01  C02  118.97  3.000
 V57  H22  N01  C02  117.68  3.000
 V57  H24  N17  C18  109.32  3.000
 V57  H24  N17  C16  109.01  3.000
 V57  C18  N17  C16  113.33  3.000
 V57  C24  N25  C20  118.68  3.000
 V57  C28  N29  C02  118.84  3.000
 V57  C11  O10  C09  118.76  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
 V57  CONST_01  C27  C28  N29  C02   180.00   0.0  0
 V57  CONST_02  C05  C28  N29  C02     0.00   0.0  0
 V57  CONST_03  C05  C04  C03  C02     0.00   0.0  0
 V57  CONST_04  C28  N29  C02  C03     0.00   0.0  0
 V57  CONST_05  C28  C05  C04  C03     0.00   0.0  0
 V57  CONST_06  C06  C05  C04  C03   180.00   0.0  0
 V57  CONST_07  N29  C02  C03  C04     0.00   0.0  0
 V57  CONST_08  N29  C28  C05  C04     0.00   0.0  0
 V57  CONST_09  C27  C28  C05  C04   180.00   0.0  0
 V57  CONST_10  C07  C06  C05  C04   180.00   0.0  0
 V57  CONST_11  C08  C27  C28  C05     0.00   0.0  0
 V57  CONST_12  C08  C07  C06  C05     0.00   0.0  0
 V57  CONST_13  N29  C28  C05  C06   180.00   0.0  0
 V57  CONST_14  C27  C28  C05  C06     0.00   0.0  0
 V57  CONST_15  C27  C08  C07  C06     0.00   0.0  0
 V57  CONST_16  C28  C27  C08  C07     0.00   0.0  0
 V57  CONST_17  C28  C05  C06  C07     0.00   0.0  0
 V57  CONST_18  N29  C28  C27  C08   180.00   0.0  0
 V57  CONST_19  C14  C15  C26  C11     0.00   0.0  0
 V57  CONST_20  C14  C13  C12  C11     0.00   0.0  0
 V57  CONST_21  C15  C26  C11  C12     0.00   0.0  0
 V57  CONST_22  C15  C14  C13  C12     0.00   0.0  0
 V57  CONST_23  C26  C15  C14  C13     0.00   0.0  0
 V57  CONST_24  C26  C11  C12  C13     0.00   0.0  0
 V57  CONST_25  C23  C22  C21  C20     0.00   0.0  0
 V57  CONST_26  C23  C24  N25  C20     0.00   0.0  0
 V57  CONST_27  C24  N25  C20  C21     0.00   0.0  0
 V57  CONST_28  C24  C23  C22  C21     0.00   0.0  0
 V57  CONST_29  N25  C20  C21  C22     0.00   0.0  0
 V57  CONST_30  N25  C24  C23  C22     0.00   0.0  0
 V57  CONST_31  N01  C02  C03  C04   180.00   0.0  0
 V57  CONST_32  C09  C08  C07  C06   180.00   0.0  0
 V57  CONST_33  C28  C27  C08  C09   180.00   0.0  0
 V57  CONST_34  C16  C15  C26  C11   180.00   0.0  0
 V57  CONST_35  C16  C15  C14  C13   180.00   0.0  0
 V57  CONST_36  O10  C11  C12  C13   180.00   0.0  0
 V57  CONST_37  O10  C11  C26  C15   180.00   0.0  0
 V57  CONST_38  C22  C21  C20  C19   180.00   0.0  0
 V57  CONST_39  C24  N25  C20  C19   180.00   0.0  0
 V57  CONST_40  N01  C02  N29  C28   180.00   0.0  0
 V57  CONST_41  H2   C04  C03  C02   180.00   0.0  0
 V57  CONST_42  H3   C06  C05  C04     0.00   0.0  0
 V57  CONST_43  H21  C27  C28  C05   180.00   0.0  0
 V57  CONST_44  H1   C03  C04  C05   180.00   0.0  0
 V57  CONST_45  H4   C07  C06  C05   180.00   0.0  0
 V57  CONST_46  H8   C13  C12  C11   180.00   0.0  0
 V57  CONST_47  H20  C26  C11  C12   180.00   0.0  0
 V57  CONST_48  H9   C14  C13  C12   180.00   0.0  0
 V57  CONST_49  H7   C12  C13  C14   180.00   0.0  0
 V57  CONST_50  H17  C22  C21  C20   180.00   0.0  0
 V57  CONST_51  H19  C24  N25  C20   180.00   0.0  0
 V57  CONST_52  H18  C23  C22  C21   180.00   0.0  0
 V57  CONST_53  H16  C21  C22  C23   180.00   0.0  0
 V57  CONST_54  H22  N01  C02  C03   180.00   0.0  0
 V57  Var_01    O10  C09  C08  C07  -173.08  30.0  2
 V57  Var_02    C26  C11  O10  C09  -178.58  30.0  2
 V57  Var_03    N17  C16  C15  C14  -154.35  30.0  3
 V57  Var_04    C21  C20  C19  C18   105.76  30.0  2
 V57  Var_05    C18  N17  C16  C15    76.10  30.0  2
 V57  Var_06    N17  C18  C19  C20   177.24  30.0  1
 V57  Var_07    C19  C18  N17  C16  -176.57  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
 V57  plan-1  C19  0.020
 V57  plan-1  C20  0.020
 V57  plan-1  C21  0.020
 V57  plan-1  C22  0.020
 V57  plan-1  C23  0.020
 V57  plan-1  C24  0.020
 V57  plan-1  N25  0.020
 V57  plan-1  H16  0.020
 V57  plan-1  H17  0.020
 V57  plan-1  H18  0.020
 V57  plan-1  H19  0.020
 V57  plan-2  C11  0.020
 V57  plan-2  C12  0.020
 V57  plan-2  C13  0.020
 V57  plan-2  C14  0.020
 V57  plan-2  C15  0.020
 V57  plan-2  C16  0.020
 V57  plan-2  C26  0.020
 V57  plan-2  O10  0.020
 V57  plan-2  H7   0.020
 V57  plan-2  H8   0.020
 V57  plan-2  H9   0.020
 V57  plan-2  H20  0.020
 V57  plan-3  C02  0.020
 V57  plan-3  C03  0.020
 V57  plan-3  C04  0.020
 V57  plan-3  C05  0.020
 V57  plan-3  C06  0.020
 V57  plan-3  C07  0.020
 V57  plan-3  C08  0.020
 V57  plan-3  C09  0.020
 V57  plan-3  C27  0.020
 V57  plan-3  C28  0.020
 V57  plan-3  N01  0.020
 V57  plan-3  N29  0.020
 V57  plan-3  H1   0.020
 V57  plan-3  H2   0.020
 V57  plan-3  H3   0.020
 V57  plan-3  H4   0.020
 V57  plan-3  H21  0.020
 V57  plan-4  C02  0.020
 V57  plan-4  N01  0.020
 V57  plan-4  H22  0.020
 V57  plan-4  H23  0.020

