# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 03:12:32 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc(CNC)cc(OCc2ccc3ccc(N)nc3c2)c1
#
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
 8J4  8J4  7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine  ligand  47  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8J4
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
 8J4  C10  C  CR66  0   0.236  -3.9597  -0.1752   0.3755
 8J4  C11  C  CH2   0  -0.264  -0.2031  -0.7128   0.1251
 8J4  N02  N  NH2   0  -0.835  -7.0323   0.2528   2.0582
 8J4  C02  C  CR6   0   0.441  -6.1339   0.1081   1.0548
 8J4  N01  N  N     0  -0.507  -4.8723  -0.0775   1.3695
 8J4  C03  C  CR16  0  -0.376  -6.5852   0.2022  -0.3000
 8J4  C04  C  CR16  0  -0.179  -5.6749   0.1032  -1.3005
 8J4  C05  C  CR66  0   0.047  -4.3033  -0.0887  -0.9931
 8J4  C06  C  CR16  0  -0.305  -3.2982  -0.1978  -1.9743
 8J4  C07  C  CR16  0  -0.297  -1.9905  -0.3894  -1.6160
 8J4  C08  C  CR6   0   0.099  -1.6354  -0.4816  -0.2524
 8J4  C09  C  CR16  0  -0.370  -2.6020  -0.3711   0.7156
 8J4  O12  O  O2    0  -0.475   0.5498   0.3958  -0.3385
 8J4  C21  C  CR6   0   0.421   1.8924   0.3757  -0.1893
 8J4  C26  C  CR16  0  -0.421   2.5847   1.4566  -0.7298
 8J4  C22  C  CR16  0  -0.463   2.5920  -0.6400   0.4590
 8J4  C23  C  CR6   0   0.143   3.9788  -0.5717   0.5602
 8J4  C29  C  CH2   0  -0.337   4.7390  -1.6789   1.2407
 8J4  N30  N  NH1   0  -0.581   5.5370  -2.4253   0.2858
 8J4  C31  C  CH3   0  -0.522   6.2762  -3.5030   0.9110
 8J4  C24  C  CR16  0  -0.380   4.6591   0.5066   0.0085
 8J4  C25  C  CR6   0   0.157   3.9685   1.5311  -0.6339
 8J4  C27  C  CH2   0  -0.504   4.6982   2.7307  -1.1746
 8J4  C28  C  CH3   0  -0.656   4.7871   3.8526  -0.1417
 8J4  H1   H  HCH2  0   0.244  -0.1080  -0.8232   1.2103
 8J4  H2   H  HCH2  0   0.240   0.1618  -1.6382  -0.3361
 8J4  H3   H  HNH2  0   0.388  -6.7437  -0.0005   2.9881
 8J4  H4   H  HNH2  0   0.398  -8.0117   0.1418   1.8606
 8J4  H5   H  HCR6  0   0.274  -7.6367   0.3503  -0.5091
 8J4  H6   H  HCR6  0   0.269  -5.9879   0.1717  -2.3354
 8J4  H7   H  HCR6  0   0.257  -3.5735  -0.1302  -3.0203
 8J4  H8   H  HCR6  0   0.252  -1.2277  -0.4764  -2.3793
 8J4  H9   H  HCR6  0   0.251  -2.3408  -0.4360   1.7655
 8J4  H10  H  HCR6  0   0.249   2.0306   2.2435  -1.2299
 8J4  H11  H  HCR6  0   0.274   2.0790  -1.4888   0.8927
 8J4  H12  H  HCH2  0   0.234   5.4199  -1.2485   1.9818
 8J4  H13  H  HCH2  0   0.209   4.0380  -2.3158   1.8019
 8J4  H14  H  HNH1  0   0.344   4.9234  -2.8118  -0.4211
 8J4  H16  H  HCH3  0   0.234   6.8024  -4.0794   0.1504
 8J4  H17  H  HCH3  0   0.222   7.0258  -3.0924   1.5907
 8J4  H18  H  HCH3  0   0.194   5.6548  -4.1995   1.4911
 8J4  H19  H  HCR6  0   0.234   5.7400   0.5525   0.0848
 8J4  H20  H  HCH2  0   0.239   5.7047   2.4400  -1.4832
 8J4  H21  H  HCH2  0   0.239   4.1906   3.0981  -2.0692
 8J4  H22  H  HCH3  0   0.231   5.3170   4.7160  -0.5451
 8J4  H23  H  HCH3  0   0.226   3.7940   4.1824   0.1659
 8J4  H24  H  HCH3  0   0.226   5.3199   3.5217   0.7509

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
 8J4  C04  C03  aromatic  1.356  0.020  1.356
 8J4  C04  C05  aromatic  1.419  0.020  1.419
 8J4  C03  C02  aromatic  1.431  0.020  1.431
 8J4  C06  C05  aromatic  1.409  0.020  1.409
 8J4  C06  C07  aromatic  1.369  0.020  1.369
 8J4  C05  C10  aromatic  1.414  0.020  1.414
 8J4  C02  N02  single    1.355  0.020  1.355
 8J4  C02  N01  aromatic  1.313  0.020  1.313
 8J4  C07  C08  aromatic  1.412  0.020  1.412
 8J4  C10  N01  aromatic  1.353  0.020  1.353
 8J4  C10  C09  aromatic  1.413  0.020  1.413
 8J4  C08  C09  aromatic  1.372  0.020  1.372
 8J4  C08  C11  single    1.499  0.020  1.499
 8J4  O12  C11  single    1.418  0.020  1.418
 8J4  O12  C21  single    1.351  0.020  1.351
 8J4  C21  C22  aromatic  1.393  0.020  1.393
 8J4  C21  C26  aromatic  1.393  0.020  1.393
 8J4  C22  C23  aromatic  1.392  0.020  1.392
 8J4  C26  C25  aromatic  1.389  0.020  1.389
 8J4  C23  C29  single    1.506  0.020  1.506
 8J4  C23  C24  aromatic  1.389  0.020  1.389
 8J4  C25  C24  aromatic  1.393  0.020  1.393
 8J4  C25  C27  single    1.505  0.020  1.505
 8J4  C29  N30  single    1.451  0.020  1.451
 8J4  C27  C28  single    1.528  0.020  1.528
 8J4  N30  C31  single    1.449  0.020  1.449
 8J4  C11  H1   single    0.970  0.020  1.090
 8J4  C11  H2   single    0.970  0.020  1.090
 8J4  N02  H3   single    0.890  0.020  1.040
 8J4  N02  H4   single    0.890  0.020  1.040
 8J4  C03  H5   single    0.930  0.020  1.080
 8J4  C04  H6   single    0.930  0.020  1.080
 8J4  C06  H7   single    0.930  0.020  1.080
 8J4  C07  H8   single    0.930  0.020  1.080
 8J4  C09  H9   single    0.930  0.020  1.080
 8J4  C26  H10  single    0.930  0.020  1.080
 8J4  C22  H11  single    0.930  0.020  1.080
 8J4  C29  H12  single    0.970  0.020  1.090
 8J4  C29  H13  single    0.970  0.020  1.090
 8J4  N30  H14  single    0.890  0.020  1.040
 8J4  C31  H16  single    0.970  0.020  1.090
 8J4  C31  H17  single    0.970  0.020  1.090
 8J4  C31  H18  single    0.970  0.020  1.090
 8J4  C24  H19  single    0.930  0.020  1.080
 8J4  C27  H20  single    0.970  0.020  1.090
 8J4  C27  H21  single    0.970  0.020  1.090
 8J4  C28  H22  single    0.970  0.020  1.090
 8J4  C28  H23  single    0.970  0.020  1.090
 8J4  C28  H24  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
 8J4  C09  C10  C05  118.35  3.000
 8J4  C09  C10  N01  118.76  3.000
 8J4  C05  C10  N01  122.89  3.000
 8J4  H2   C11  H1   107.64  3.000
 8J4  H2   C11  O12  110.22  3.000
 8J4  H1   C11  O12  110.90  3.000
 8J4  H2   C11  C08  110.01  3.000
 8J4  H1   C11  C08  110.37  3.000
 8J4  O12  C11  C08  107.72  3.000
 8J4  H4   N02  H3   115.68  3.000
 8J4  H4   N02  C02  119.26  3.000
 8J4  H3   N02  C02  117.87  3.000
 8J4  C03  C02  N01  122.62  3.000
 8J4  N01  C02  N02  118.34  3.000
 8J4  C03  C02  N02  119.02  3.000
 8J4  C02  N01  C10  118.82  3.000
 8J4  H5   C03  C04  121.30  3.000
 8J4  H5   C03  C02  119.88  3.000
 8J4  C04  C03  C02  118.81  3.000
 8J4  H6   C04  C05  119.66  3.000
 8J4  H6   C04  C03  120.41  3.000
 8J4  C05  C04  C03  119.93  3.000
 8J4  C06  C05  C04  123.32  3.000
 8J4  C06  C05  C10  119.75  3.000
 8J4  C04  C05  C10  116.94  3.000
 8J4  H7   C06  C07  120.25  3.000
 8J4  H7   C06  C05  119.09  3.000
 8J4  C07  C06  C05  120.66  3.000
 8J4  H8   C07  C08  119.90  3.000
 8J4  H8   C07  C06  119.98  3.000
 8J4  C08  C07  C06  120.13  3.000
 8J4  C09  C08  C07  119.92  3.000
 8J4  C09  C08  C11  120.51  3.000
 8J4  C07  C08  C11  119.57  3.000
 8J4  H9   C09  C08  120.57  3.000
 8J4  H9   C09  C10  118.23  3.000
 8J4  C08  C09  C10  121.20  3.000
 8J4  C21  O12  C11  118.68  3.000
 8J4  C22  C21  C26  119.78  3.000
 8J4  C26  C21  O12  116.08  3.000
 8J4  C22  C21  O12  124.14  3.000
 8J4  H10  C26  C25  120.12  3.000
 8J4  H10  C26  C21  119.21  3.000
 8J4  C25  C26  C21  120.66  3.000
 8J4  H11  C22  C23  118.78  3.000
 8J4  H11  C22  C21  121.34  3.000
 8J4  C23  C22  C21  119.88  3.000
 8J4  C24  C23  C29  120.20  3.000
 8J4  C24  C23  C22  119.80  3.000
 8J4  C29  C23  C22  119.98  3.000
 8J4  H13  C29  H12  106.17  3.000
 8J4  H13  C29  N30  112.83  3.000
 8J4  H12  C29  N30  107.80  3.000
 8J4  H13  C29  C23  109.53  3.000
 8J4  H12  C29  C23  109.33  3.000
 8J4  N30  C29  C23  111.00  3.000
 8J4  H14  N30  C31  109.05  3.000
 8J4  H14  N30  C29  108.82  3.000
 8J4  C31  N30  C29  112.29  3.000
 8J4  H18  C31  H17  107.33  3.000
 8J4  H18  C31  H16  107.83  3.000
 8J4  H17  C31  H16  107.57  3.000
 8J4  H18  C31  N30  114.25  3.000
 8J4  H17  C31  N30  109.83  3.000
 8J4  H16  C31  N30  109.79  3.000
 8J4  H19  C24  C25  119.71  3.000
 8J4  H19  C24  C23  119.54  3.000
 8J4  C25  C24  C23  120.75  3.000
 8J4  C27  C25  C24  120.78  3.000
 8J4  C27  C25  C26  120.07  3.000
 8J4  C24  C25  C26  119.11  3.000
 8J4  H21  C27  H20  106.64  3.000
 8J4  H21  C27  C28  109.50  3.000
 8J4  H20  C27  C28  109.45  3.000
 8J4  H21  C27  C25  109.70  3.000
 8J4  H20  C27  C25  109.65  3.000
 8J4  C28  C27  C25  111.77  3.000
 8J4  H24  C28  H23  107.80  3.000
 8J4  H24  C28  H22  107.79  3.000
 8J4  H23  C28  H22  107.90  3.000
 8J4  H24  C28  C27  111.03  3.000
 8J4  H23  C28  C27  111.09  3.000
 8J4  H22  C28  C27  111.08  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
 8J4  CONST_01  C03  C04  C05  C10     0.00   0.0  0
 8J4  CONST_02  C07  C06  C05  C10     0.00   0.0  0
 8J4  CONST_03  C03  C02  N01  C10     0.00   0.0  0
 8J4  CONST_04  C07  C08  C09  C10     0.00   0.0  0
 8J4  CONST_05  C05  C04  C03  C02     0.00   0.0  0
 8J4  CONST_06  C05  C10  N01  C02     0.00   0.0  0
 8J4  CONST_07  C09  C10  N01  C02   180.00   0.0  0
 8J4  CONST_08  C04  C03  C02  N01     0.00   0.0  0
 8J4  CONST_09  C04  C05  C10  N01     0.00   0.0  0
 8J4  CONST_10  C06  C05  C10  N01   180.00   0.0  0
 8J4  CONST_11  C08  C09  C10  N01   180.00   0.0  0
 8J4  CONST_12  C06  C05  C04  C03   180.00   0.0  0
 8J4  CONST_13  C07  C06  C05  C04   180.00   0.0  0
 8J4  CONST_14  C09  C10  C05  C04   180.00   0.0  0
 8J4  CONST_15  C08  C07  C06  C05     0.00   0.0  0
 8J4  CONST_16  C08  C09  C10  C05     0.00   0.0  0
 8J4  CONST_17  C09  C10  C05  C06     0.00   0.0  0
 8J4  CONST_18  C09  C08  C07  C06     0.00   0.0  0
 8J4  CONST_19  C24  C23  C22  C21     0.00   0.0  0
 8J4  CONST_20  C24  C25  C26  C21     0.00   0.0  0
 8J4  CONST_21  C23  C22  C21  C26     0.00   0.0  0
 8J4  CONST_22  C23  C24  C25  C26     0.00   0.0  0
 8J4  CONST_23  C25  C26  C21  C22     0.00   0.0  0
 8J4  CONST_24  C25  C24  C23  C22     0.00   0.0  0
 8J4  CONST_25  N02  C02  N01  C10   180.00   0.0  0
 8J4  CONST_26  C11  C08  C09  C10   180.00   0.0  0
 8J4  CONST_27  C06  C07  C08  C11   180.00   0.0  0
 8J4  CONST_28  C04  C03  C02  N02   180.00   0.0  0
 8J4  CONST_29  C23  C22  C21  O12   180.00   0.0  0
 8J4  CONST_30  C25  C26  C21  O12   180.00   0.0  0
 8J4  CONST_31  C29  C23  C22  C21   180.00   0.0  0
 8J4  CONST_32  C27  C25  C26  C21   180.00   0.0  0
 8J4  CONST_33  C27  C25  C24  C23   180.00   0.0  0
 8J4  CONST_34  C25  C24  C23  C29   180.00   0.0  0
 8J4  CONST_35  H6   C04  C05  C10   180.00   0.0  0
 8J4  CONST_36  H7   C06  C05  C10   180.00   0.0  0
 8J4  CONST_37  H5   C03  C02  N01   180.00   0.0  0
 8J4  CONST_38  H9   C09  C10  N01     0.00   0.0  0
 8J4  CONST_39  H8   C07  C06  C05   180.00   0.0  0
 8J4  CONST_40  H11  C22  C21  C26   180.00   0.0  0
 8J4  CONST_41  H19  C24  C25  C26   180.00   0.0  0
 8J4  CONST_42  H10  C26  C21  C22   180.00   0.0  0
 8J4  CONST_43  H3   N02  C02  N01     0.00   0.0  0
 8J4  Var_01    C22  C21  O12  C11    -3.52  30.0  2
 8J4  Var_02    O12  C11  C08  C07    62.43  30.0  2
 8J4  Var_03    C28  C27  C25  C26    87.01  30.0  2
 8J4  Var_04    N30  C29  C23  C22   111.44  30.0  2
 8J4  Var_05    C31  N30  C29  C23  -179.73  30.0  3
 8J4  Var_06    H22  C28  C27  C25  -179.96  30.0  3
 8J4  Var_07    H16  C31  N30  C29   175.93  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
 8J4  plan-1  O12  0.020
 8J4  plan-1  C21  0.020
 8J4  plan-1  C26  0.020
 8J4  plan-1  C22  0.020
 8J4  plan-1  C23  0.020
 8J4  plan-1  C29  0.020
 8J4  plan-1  C24  0.020
 8J4  plan-1  C25  0.020
 8J4  plan-1  C27  0.020
 8J4  plan-1  H10  0.020
 8J4  plan-1  H11  0.020
 8J4  plan-1  H19  0.020
 8J4  plan-2  C10  0.020
 8J4  plan-2  C11  0.020
 8J4  plan-2  N02  0.020
 8J4  plan-2  C02  0.020
 8J4  plan-2  N01  0.020
 8J4  plan-2  C03  0.020
 8J4  plan-2  C04  0.020
 8J4  plan-2  C05  0.020
 8J4  plan-2  C06  0.020
 8J4  plan-2  C07  0.020
 8J4  plan-2  C08  0.020
 8J4  plan-2  C09  0.020
 8J4  plan-2  H5   0.020
 8J4  plan-2  H6   0.020
 8J4  plan-2  H7   0.020
 8J4  plan-2  H8   0.020
 8J4  plan-2  H9   0.020
 8J4  plan-3  N02  0.020
 8J4  plan-3  C02  0.020
 8J4  plan-3  H3   0.020
 8J4  plan-3  H4   0.020

