# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 03:05:19 2021
#   Inital geometry file: a 100 line input string
#   Ligand name: 7-[3-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)nc2cc(ccc12)c3cccc(CCN)c3
#
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
 OT4  OT4  7-[3-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine  ligand  40  21  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OT4
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
 OT4  N29  N  NH2   0  -0.786   8.1345   0.8812  28.4195
 OT4  C28  C  CH2   0  -0.274   6.7946   1.4398  28.3832
 OT4  C27  C  CH2   0  -0.536   6.4051   1.8642  26.9675
 OT4  C23  C  CR6   0   0.176   7.3035   2.9288  26.4064
 OT4  C22  C  CR16  0  -0.368   8.4415   2.5921  25.6816
 OT4  C24  C  CR16  0  -0.324   7.0277   4.2766  26.6226
 OT4  C25  C  CR16  0  -0.226   7.8723   5.2584  26.1228
 OT4  C26  C  CR16  0  -0.333   9.0030   4.9080  25.4019
 OT4  C21  C  CR6   0   0.109   9.3028   3.5639  25.1717
 OT4  C08  C  CR6   0   0.085  10.5093   3.1820  24.4103
 OT4  C09  C  CR16  0  -0.387  11.2336   2.0570  24.7437
 OT4  C07  C  CR16  0  -0.313  10.9441   3.9735  23.3243
 OT4  C06  C  CR16  0  -0.321  12.0655   3.6305  22.6152
 OT4  C05  C  CR66  0   0.006  12.8150   2.4859  22.9465
 OT4  C04  C  CR6   0   0.214  13.9934   2.0861  22.2425
 OT4  C11  C  CH3   0  -0.750  14.5022   2.8844  21.0839
 OT4  C03  C  CR16  0  -0.451  14.6373   0.9634  22.6619
 OT4  C02  C  CR6   0   0.449  14.1318   0.2191  23.7722
 OT4  N02  N  NH2   0  -0.839  14.8185  -0.8705  24.1974
 OT4  N01  N  N     0  -0.516  13.0491   0.5649  24.4261
 OT4  C10  C  CR66  0   0.240  12.3907   1.6809  24.0309
 OT4  H1   H  HNH2  0   0.347   8.3589   0.6036  29.3663
 OT4  H2   H  HNH2  0   0.337   8.1619   0.0322  27.8680
 OT4  H4   H  HCH2  0   0.218   6.7685   2.3173  29.0354
 OT4  H5   H  HCH2  0   0.202   6.0201   0.7548  28.7550
 OT4  H6   H  HCH2  0   0.245   5.3729   2.2210  26.9900
 OT4  H7   H  HCH2  0   0.241   6.4141   0.9848  26.3168
 OT4  H8   H  HCR6  0   0.238   8.6456   1.5459  25.4874
 OT4  H9   H  HCR6  0   0.246   6.1409   4.5623  27.1765
 OT4  H10  H  HCR6  0   0.253   7.6480   6.3030  26.2968
 OT4  H11  H  HCR6  0   0.250   9.6616   5.6837  25.0311
 OT4  H12  H  HCR6  0   0.244  10.9396   1.4433  25.5868
 OT4  H13  H  HCR6  0   0.251  10.3780   4.8489  23.0328
 OT4  H14  H  HCR6  0   0.256  12.3750   4.2499  21.7830
 OT4  H15  H  HCH3  0   0.255  13.7570   2.9495  20.2895
 OT4  H16  H  HCH3  0   0.255  14.7376   3.9067  21.3839
 OT4  H17  H  HCH3  0   0.260  15.4036   2.4413  20.6650
 OT4  H18  H  HCR6  0   0.265  15.5371   0.6259  22.1616
 OT4  H19  H  HNH2  0   0.386  14.3499  -1.4970  24.8303
 OT4  H20  H  HNH2  0   0.396  15.4812  -1.3024  23.5768

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
 OT4  C11  C04  single    1.496  0.020  1.496
 OT4  C04  C03  aromatic  1.360  0.020  1.360
 OT4  C04  C05  aromatic  1.430  0.020  1.430
 OT4  C03  C02  aromatic  1.429  0.020  1.429
 OT4  C06  C05  aromatic  1.408  0.020  1.408
 OT4  C06  C07  aromatic  1.370  0.020  1.370
 OT4  C05  C10  aromatic  1.416  0.020  1.416
 OT4  C07  C08  aromatic  1.412  0.020  1.412
 OT4  C02  N02  single    1.356  0.020  1.356
 OT4  C02  N01  aromatic  1.311  0.020  1.311
 OT4  C10  N01  aromatic  1.355  0.020  1.355
 OT4  C10  C09  aromatic  1.410  0.020  1.410
 OT4  C08  C09  aromatic  1.379  0.020  1.379
 OT4  C08  C21  single    1.477  0.020  1.477
 OT4  C21  C26  aromatic  1.396  0.020  1.396
 OT4  C21  C22  aromatic  1.395  0.020  1.395
 OT4  C26  C25  aromatic  1.386  0.020  1.386
 OT4  C22  C23  aromatic  1.391  0.020  1.391
 OT4  C25  C24  aromatic  1.388  0.020  1.388
 OT4  C23  C24  aromatic  1.393  0.020  1.393
 OT4  C23  C27  single    1.502  0.020  1.502
 OT4  C27  C28  single    1.528  0.020  1.528
 OT4  C28  N29  single    1.452  0.020  1.452
 OT4  N29  H1   single    0.890  0.020  1.040
 OT4  N29  H2   single    0.890  0.020  1.040
 OT4  C28  H4   single    0.970  0.020  1.090
 OT4  C28  H5   single    0.970  0.020  1.090
 OT4  C27  H6   single    0.970  0.020  1.090
 OT4  C27  H7   single    0.970  0.020  1.090
 OT4  C22  H8   single    0.930  0.020  1.080
 OT4  C24  H9   single    0.930  0.020  1.080
 OT4  C25  H10  single    0.930  0.020  1.080
 OT4  C26  H11  single    0.930  0.020  1.080
 OT4  C09  H12  single    0.930  0.020  1.080
 OT4  C07  H13  single    0.930  0.020  1.080
 OT4  C06  H14  single    0.930  0.020  1.080
 OT4  C11  H15  single    0.970  0.020  1.090
 OT4  C11  H16  single    0.970  0.020  1.090
 OT4  C11  H17  single    0.970  0.020  1.090
 OT4  C03  H18  single    0.930  0.020  1.080
 OT4  N02  H19  single    0.890  0.020  1.040
 OT4  N02  H20  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
 OT4  H2   N29  H1   105.88  3.000
 OT4  H2   N29  C28  109.51  3.000
 OT4  H1   N29  C28  109.49  3.000
 OT4  H5   C28  H4   106.35  3.000
 OT4  H5   C28  C27  107.87  3.000
 OT4  H4   C28  C27  108.88  3.000
 OT4  H5   C28  N29  113.71  3.000
 OT4  H4   C28  N29  108.41  3.000
 OT4  C27  C28  N29  111.41  3.000
 OT4  H7   C27  H6   106.41  3.000
 OT4  H7   C27  C23  110.04  3.000
 OT4  H6   C27  C23  109.97  3.000
 OT4  H7   C27  C28  109.01  3.000
 OT4  H6   C27  C28  108.20  3.000
 OT4  C23  C27  C28  112.98  3.000
 OT4  C24  C23  C22  118.51  3.000
 OT4  C24  C23  C27  120.64  3.000
 OT4  C22  C23  C27  120.84  3.000
 OT4  H8   C22  C21  119.39  3.000
 OT4  H8   C22  C23  118.77  3.000
 OT4  C21  C22  C23  121.81  3.000
 OT4  H9   C24  C25  119.70  3.000
 OT4  H9   C24  C23  119.76  3.000
 OT4  C25  C24  C23  120.54  3.000
 OT4  H10  C25  C26  119.77  3.000
 OT4  H10  C25  C24  119.91  3.000
 OT4  C26  C25  C24  120.32  3.000
 OT4  H11  C26  C21  120.17  3.000
 OT4  H11  C26  C25  119.54  3.000
 OT4  C21  C26  C25  120.28  3.000
 OT4  C08  C21  C26  120.62  3.000
 OT4  C26  C21  C22  118.54  3.000
 OT4  C08  C21  C22  120.84  3.000
 OT4  C07  C08  C09  118.77  3.000
 OT4  C09  C08  C21  121.03  3.000
 OT4  C07  C08  C21  120.20  3.000
 OT4  H12  C09  C10  117.71  3.000
 OT4  H12  C09  C08  120.51  3.000
 OT4  C10  C09  C08  121.77  3.000
 OT4  H13  C07  C06  119.41  3.000
 OT4  H13  C07  C08  119.95  3.000
 OT4  C06  C07  C08  120.63  3.000
 OT4  H14  C06  C05  119.60  3.000
 OT4  H14  C06  C07  119.24  3.000
 OT4  C05  C06  C07  121.16  3.000
 OT4  C10  C05  C04  117.72  3.000
 OT4  C10  C05  C06  118.89  3.000
 OT4  C04  C05  C06  123.39  3.000
 OT4  C03  C04  C11  121.20  3.000
 OT4  C03  C04  C05  117.97  3.000
 OT4  C11  C04  C05  120.82  3.000
 OT4  H17  C11  H16  107.98  3.000
 OT4  H17  C11  H15  108.04  3.000
 OT4  H16  C11  H15  106.95  3.000
 OT4  H17  C11  C04  111.25  3.000
 OT4  H16  C11  C04  111.13  3.000
 OT4  H15  C11  C04  111.31  3.000
 OT4  H18  C03  C02  119.36  3.000
 OT4  H18  C03  C04  120.51  3.000
 OT4  C02  C03  C04  120.13  3.000
 OT4  N01  C02  N02  118.26  3.000
 OT4  N01  C02  C03  122.83  3.000
 OT4  N02  C02  C03  118.87  3.000
 OT4  H20  N02  H19  115.32  3.000
 OT4  H20  N02  C02  119.04  3.000
 OT4  H19  N02  C02  117.49  3.000
 OT4  C10  N01  C02  118.23  3.000
 OT4  N01  C10  C05  123.11  3.000
 OT4  N01  C10  C09  118.10  3.000
 OT4  C05  C10  C09  118.78  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
 OT4  CONST_01  C08  C21  C22  C23   180.00   0.0  0
 OT4  CONST_02  C26  C21  C22  C23     0.00   0.0  0
 OT4  CONST_03  C26  C25  C24  C23     0.00   0.0  0
 OT4  CONST_06  C25  C26  C21  C22     0.00   0.0  0
 OT4  CONST_07  C25  C24  C23  C22     0.00   0.0  0
 OT4  CONST_08  C21  C26  C25  C24     0.00   0.0  0
 OT4  CONST_09  C21  C22  C23  C24     0.00   0.0  0
 OT4  CONST_10  C08  C21  C26  C25   180.00   0.0  0
 OT4  CONST_13  C06  C07  C08  C21   180.00   0.0  0
 OT4  CONST_14  C10  C09  C08  C21   180.00   0.0  0
 OT4  CONST_15  C05  C06  C07  C08     0.00   0.0  0
 OT4  CONST_16  C05  C10  C09  C08     0.00   0.0  0
 OT4  CONST_17  N01  C10  C09  C08   180.00   0.0  0
 OT4  CONST_18  C04  C05  C10  C09   180.00   0.0  0
 OT4  CONST_19  C06  C05  C10  C09     0.00   0.0  0
 OT4  CONST_20  C02  N01  C10  C09   180.00   0.0  0
 OT4  CONST_21  C06  C07  C08  C09     0.00   0.0  0
 OT4  CONST_22  C04  C05  C06  C07   180.00   0.0  0
 OT4  CONST_23  C10  C05  C06  C07     0.00   0.0  0
 OT4  CONST_24  C10  C09  C08  C07     0.00   0.0  0
 OT4  CONST_25  C03  C04  C05  C06   180.00   0.0  0
 OT4  CONST_26  N01  C10  C05  C06   180.00   0.0  0
 OT4  CONST_27  C02  C03  C04  C05     0.00   0.0  0
 OT4  CONST_28  C02  N01  C10  C05     0.00   0.0  0
 OT4  CONST_29  N01  C02  C03  C04     0.00   0.0  0
 OT4  CONST_30  N01  C10  C05  C04     0.00   0.0  0
 OT4  CONST_31  C10  C05  C04  C03     0.00   0.0  0
 OT4  CONST_32  C10  N01  C02  C03     0.00   0.0  0
 OT4  CONST_33  C21  C22  C23  C27   180.00   0.0  0
 OT4  CONST_34  C25  C24  C23  C27   180.00   0.0  0
 OT4  CONST_35  C11  C04  C05  C06     0.00   0.0  0
 OT4  CONST_36  N02  C02  C03  C04   180.00   0.0  0
 OT4  CONST_37  C02  C03  C04  C11   180.00   0.0  0
 OT4  CONST_38  C10  C05  C04  C11   180.00   0.0  0
 OT4  CONST_39  C10  N01  C02  N02   180.00   0.0  0
 OT4  CONST_40  H10  C25  C24  C23   180.00   0.0  0
 OT4  CONST_41  H11  C26  C21  C22   180.00   0.0  0
 OT4  CONST_42  H9   C24  C23  C22   180.00   0.0  0
 OT4  CONST_43  H8   C22  C23  C24   180.00   0.0  0
 OT4  CONST_44  H13  C07  C08  C21     0.00   0.0  0
 OT4  CONST_45  H12  C09  C08  C21     0.00   0.0  0
 OT4  CONST_46  H14  C06  C07  C08   180.00   0.0  0
 OT4  CONST_47  H18  C03  C04  C05   180.00   0.0  0
 OT4  CONST_48  H19  N02  C02  C03   180.00   0.0  0
 OT4  Var_01    C22  C23  C27  C28    90.50  30.0  2
 OT4  Var_02    H15  C11  C04  C05   -59.40  30.0  2
 OT4  Var_03    C23  C27  C28  N29   -61.23  30.0  2
 OT4  Var_04    H1   N29  C28  C27  -179.53  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
 OT4  plan-1  C27  0.020
 OT4  plan-1  C23  0.020
 OT4  plan-1  C22  0.020
 OT4  plan-1  C24  0.020
 OT4  plan-1  C25  0.020
 OT4  plan-1  C26  0.020
 OT4  plan-1  C21  0.020
 OT4  plan-1  C08  0.020
 OT4  plan-1  H8   0.020
 OT4  plan-1  H9   0.020
 OT4  plan-1  H10  0.020
 OT4  plan-1  H11  0.020
 OT4  plan-2  C21  0.020
 OT4  plan-2  C08  0.020
 OT4  plan-2  C09  0.020
 OT4  plan-2  C07  0.020
 OT4  plan-2  C06  0.020
 OT4  plan-2  C05  0.020
 OT4  plan-2  C04  0.020
 OT4  plan-2  C11  0.020
 OT4  plan-2  C03  0.020
 OT4  plan-2  C02  0.020
 OT4  plan-2  N02  0.020
 OT4  plan-2  N01  0.020
 OT4  plan-2  C10  0.020
 OT4  plan-2  H12  0.020
 OT4  plan-2  H13  0.020
 OT4  plan-2  H14  0.020
 OT4  plan-2  H18  0.020
 OT4  plan-3  C02  0.020
 OT4  plan-3  N02  0.020
 OT4  plan-3  H19  0.020
 OT4  plan-3  H20  0.020

