# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 07:11:18 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 7-[[4-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1ccc(OCc2ccc3ccc(N)nc3c2)cc1
#
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
 8VJ  8VJ  7-[[4-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine  ligand  44  23  .  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_8VJ
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
 8VJ  C29   C  CH3   0  -0.519   8.1219  -0.3811   0.6173
 8VJ  N28   N  NT    0  -0.399   6.7556   0.0527   0.4282
 8VJ  C30   C  CH3   0  -0.516   6.6990   1.4198  -0.0399
 8VJ  C27   C  CH2   0  -0.322   6.0251  -0.8508  -0.4378
 8VJ  C26   C  CR16  0  -0.334   2.4399  -0.3020  -1.5902
 8VJ  C25   C  CR16  0  -0.295   3.8093  -0.5074  -1.6023
 8VJ  C24   C  CR6   0   0.068   4.5408  -0.5957  -0.4213
 8VJ  C23   C  CR16  0  -0.269   3.8531  -0.4647   0.7789
 8VJ  C22   C  CR16  0  -0.368   2.4801  -0.2558   0.8139
 8VJ  C21   C  CR6   0   0.371   1.7629  -0.1750  -0.3782
 8VJ  O12   O  O2    0  -0.472   0.4285   0.0209  -0.4554
 8VJ  C11   C  CH2   0  -0.267  -0.2980   0.2191   0.7476
 8VJ  C10   C  CR66  0   0.235  -4.0494  -0.2263   0.3084
 8VJ  C09   C  CR16  0  -0.367  -2.6993  -0.4521   0.6589
 8VJ  C08   C  CR6   0   0.099  -1.7268   0.4736   0.3729
 8VJ  C07   C  CR16  0  -0.296  -2.0673   1.6732  -0.2889
 8VJ  C06   C  CR16  0  -0.306  -3.3679   1.9184  -0.6408
 8VJ  C05   C  CR66  0   0.047  -4.3780   0.9804  -0.3513
 8VJ  C04   C  CR16  0  -0.179  -5.7425   1.1792  -0.6851
 8VJ  C03   C  CR16  0  -0.375  -6.6596   0.2291  -0.3770
 8VJ  C02   C  CR6   0   0.441  -6.2236  -0.9613   0.2873
 8VJ  N02   N  NH2   0  -0.835  -7.1298  -1.9307   0.5582
 8VJ  N01   N  N     0  -0.507  -4.9692  -1.1700   0.6155
 8VJ  H291  H  HCH3  0   0.233   8.6223   0.2728   1.3330
 8VJ  H292  H  HCH3  0   0.232   8.1416  -1.3948   1.0207
 8VJ  H293  H  HCH3  0   0.190   8.7173  -0.3769  -0.3091
 8VJ  H301  H  HCH3  0   0.190   7.1594   1.5580  -1.0314
 8VJ  H302  H  HCH3  0   0.236   5.6649   1.7592  -0.1039
 8VJ  H303  H  HCH3  0   0.231   7.2185   2.0741   0.6616
 8VJ  H271  H  HCH2  0   0.206   6.3864  -0.8112  -1.4801
 8VJ  H272  H  HCH2  0   0.245   6.2172  -1.8709  -0.0901
 8VJ  H25   H  HCR6  0   0.248   4.3181  -0.5980  -2.5553
 8VJ  H23   H  HCR6  0   0.246   4.4000  -0.5183   1.7124
 8VJ  H22   H  HCR6  0   0.278   1.9915  -0.1616   1.7744
 8VJ  H111  H  HCH2  0   0.244  -0.2222  -0.6589   1.3976
 8VJ  H112  H  HCH2  0   0.240   0.1076   1.0764   1.2972
 8VJ  H09   H  HCR6  0   0.251  -2.4461  -1.3774   1.1636
 8VJ  H07   H  HCR6  0   0.252  -1.2980   2.4030  -0.5087
 8VJ  H06   H  HCR6  0   0.257  -3.6355   2.8399  -1.1445
 8VJ  H04   H  HCR6  0   0.269  -6.0444   2.0907  -1.1865
 8VJ  H03   H  HCR6  0   0.275  -7.7057   0.3576  -0.6232
 8VJ  H021  H  HNH2  0   0.398  -8.1092  -1.7040   0.5495
 8VJ  H022  H  HNH2  0   0.388  -6.8577  -2.6681   1.1865
 8VJ  H26   H  HCR6  0   0.258   1.8884  -0.2305  -2.5196

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
 8VJ  C29  N28   single    1.446  0.020  1.446
 8VJ  N28  C30   single    1.446  0.020  1.446
 8VJ  N28  C27   single    1.449  0.020  1.449
 8VJ  C27  C24   single    1.506  0.020  1.506
 8VJ  C26  C25   aromatic  1.385  0.020  1.385
 8VJ  C26  C21   aromatic  1.394  0.020  1.394
 8VJ  C25  C24   aromatic  1.392  0.020  1.392
 8VJ  C24  C23   aromatic  1.389  0.020  1.389
 8VJ  C23  C22   aromatic  1.389  0.020  1.389
 8VJ  C22  C21   aromatic  1.394  0.020  1.394
 8VJ  C21  O12   single    1.351  0.020  1.351
 8VJ  O12  C11   single    1.419  0.020  1.419
 8VJ  C11  C08   single    1.499  0.020  1.499
 8VJ  C10  C09   aromatic  1.413  0.020  1.413
 8VJ  C10  C05   aromatic  1.414  0.020  1.414
 8VJ  C10  N01   aromatic  1.353  0.020  1.353
 8VJ  C09  C08   aromatic  1.373  0.020  1.373
 8VJ  C08  C07   aromatic  1.412  0.020  1.412
 8VJ  C07  C06   aromatic  1.369  0.020  1.369
 8VJ  C06  C05   aromatic  1.409  0.020  1.409
 8VJ  C05  C04   aromatic  1.419  0.020  1.419
 8VJ  C04  C03   aromatic  1.356  0.020  1.356
 8VJ  C03  C02   aromatic  1.431  0.020  1.431
 8VJ  C02  N02   single    1.354  0.020  1.354
 8VJ  C02  N01   aromatic  1.313  0.020  1.313
 8VJ  C29  H291  single    0.970  0.020  1.090
 8VJ  C29  H292  single    0.970  0.020  1.090
 8VJ  C29  H293  single    0.970  0.020  1.090
 8VJ  C30  H301  single    0.970  0.020  1.090
 8VJ  C30  H302  single    0.970  0.020  1.090
 8VJ  C30  H303  single    0.970  0.020  1.090
 8VJ  C27  H271  single    0.970  0.020  1.090
 8VJ  C27  H272  single    0.970  0.020  1.090
 8VJ  C26  H26   single    0.930  0.020  1.080
 8VJ  C25  H25   single    0.930  0.020  1.080
 8VJ  C23  H23   single    0.930  0.020  1.080
 8VJ  C22  H22   single    0.930  0.020  1.080
 8VJ  C11  H111  single    0.970  0.020  1.090
 8VJ  C11  H112  single    0.970  0.020  1.090
 8VJ  C09  H09   single    0.930  0.020  1.080
 8VJ  C07  H07   single    0.930  0.020  1.080
 8VJ  C06  H06   single    0.930  0.020  1.080
 8VJ  C04  H04   single    0.930  0.020  1.080
 8VJ  C03  H03   single    0.930  0.020  1.080
 8VJ  N02  H021  single    0.890  0.020  1.040
 8VJ  N02  H022  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
 8VJ  H293  C29  H292  107.75  3.000
 8VJ  H293  C29  H291  107.55  3.000
 8VJ  H292  C29  H291  107.82  3.000
 8VJ  H293  C29  N28   113.56  3.000
 8VJ  H292  C29  N28   110.13  3.000
 8VJ  H291  C29  N28   109.84  3.000
 8VJ  C27   N28  C30   112.10  3.000
 8VJ  C27   N28  C29   111.56  3.000
 8VJ  C30   N28  C29   111.28  3.000
 8VJ  H303  C30  H302  107.62  3.000
 8VJ  H303  C30  H301  107.72  3.000
 8VJ  H302  C30  H301  107.72  3.000
 8VJ  H303  C30  N28   109.89  3.000
 8VJ  H302  C30  N28   110.51  3.000
 8VJ  H301  C30  N28   113.18  3.000
 8VJ  H272  C27  H271  106.02  3.000
 8VJ  H272  C27  C24   109.10  3.000
 8VJ  H271  C27  C24   109.08  3.000
 8VJ  H272  C27  N28   107.62  3.000
 8VJ  H271  C27  N28   112.15  3.000
 8VJ  C24   C27  N28   112.62  3.000
 8VJ  H26   C26  C21   119.52  3.000
 8VJ  H26   C26  C25   120.39  3.000
 8VJ  C21   C26  C25   120.09  3.000
 8VJ  H25   C25  C24   119.59  3.000
 8VJ  H25   C25  C26   118.96  3.000
 8VJ  C24   C25  C26   121.44  3.000
 8VJ  C23   C24  C25   117.82  3.000
 8VJ  C23   C24  C27   120.88  3.000
 8VJ  C25   C24  C27   121.29  3.000
 8VJ  H23   C23  C22   118.99  3.000
 8VJ  H23   C23  C24   119.33  3.000
 8VJ  C22   C23  C24   121.68  3.000
 8VJ  H22   C22  C21   121.46  3.000
 8VJ  H22   C22  C23   118.81  3.000
 8VJ  C21   C22  C23   119.73  3.000
 8VJ  O12   C21  C22   124.45  3.000
 8VJ  O12   C21  C26   116.31  3.000
 8VJ  C22   C21  C26   119.24  3.000
 8VJ  C11   O12  C21   118.52  3.000
 8VJ  H112  C11  H111  107.69  3.000
 8VJ  H112  C11  C08   110.20  3.000
 8VJ  H111  C11  C08   110.52  3.000
 8VJ  H112  C11  O12   110.16  3.000
 8VJ  H111  C11  O12   110.84  3.000
 8VJ  C08   C11  O12   107.44  3.000
 8VJ  N01   C10  C05   122.89  3.000
 8VJ  N01   C10  C09   118.80  3.000
 8VJ  C05   C10  C09   118.30  3.000
 8VJ  H09   C09  C08   120.48  3.000
 8VJ  H09   C09  C10   118.36  3.000
 8VJ  C08   C09  C10   121.16  3.000
 8VJ  C07   C08  C09   119.98  3.000
 8VJ  C07   C08  C11   119.44  3.000
 8VJ  C09   C08  C11   120.58  3.000
 8VJ  H07   C07  C06   120.12  3.000
 8VJ  H07   C07  C08   119.76  3.000
 8VJ  C06   C07  C08   120.12  3.000
 8VJ  H06   C06  C05   118.99  3.000
 8VJ  H06   C06  C07   120.41  3.000
 8VJ  C05   C06  C07   120.59  3.000
 8VJ  C04   C05  C06   123.23  3.000
 8VJ  C04   C05  C10   116.93  3.000
 8VJ  C06   C05  C10   119.84  3.000
 8VJ  H04   C04  C03   120.41  3.000
 8VJ  H04   C04  C05   119.66  3.000
 8VJ  C03   C04  C05   119.93  3.000
 8VJ  H03   C03  C02   119.92  3.000
 8VJ  H03   C03  C04   121.25  3.000
 8VJ  C02   C03  C04   118.83  3.000
 8VJ  N01   C02  N02   118.38  3.000
 8VJ  N01   C02  C03   122.62  3.000
 8VJ  N02   C02  C03   118.97  3.000
 8VJ  H022  N02  H021  115.72  3.000
 8VJ  H022  N02  C02   117.94  3.000
 8VJ  H021  N02  C02   119.25  3.000
 8VJ  C02   N01  C10   118.80  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
 8VJ  CONST_01  C23   C24  C25  C26    0.00   0.0  0
 8VJ  CONST_02  C23   C22  C21  C26    0.00   0.0  0
 8VJ  CONST_03  C22   C21  C26  C25    0.00   0.0  0
 8VJ  CONST_04  C22   C23  C24  C25    0.00   0.0  0
 8VJ  CONST_05  C21   C26  C25  C24    0.00   0.0  0
 8VJ  CONST_06  C21   C22  C23  C24    0.00   0.0  0
 8VJ  CONST_07  C07   C08  C09  C10    0.00   0.0  0
 8VJ  CONST_08  C07   C06  C05  C10    0.00   0.0  0
 8VJ  CONST_09  C03   C04  C05  C10    0.00   0.0  0
 8VJ  CONST_10  C03   C02  N01  C10    0.00   0.0  0
 8VJ  CONST_11  C06   C05  C10  C09    0.00   0.0  0
 8VJ  CONST_12  C04   C05  C10  C09  180.00   0.0  0
 8VJ  CONST_13  C02   N01  C10  C09  180.00   0.0  0
 8VJ  CONST_14  C06   C07  C08  C09    0.00   0.0  0
 8VJ  CONST_15  C05   C10  C09  C08    0.00   0.0  0
 8VJ  CONST_16  N01   C10  C09  C08  180.00   0.0  0
 8VJ  CONST_17  C05   C06  C07  C08    0.00   0.0  0
 8VJ  CONST_18  C04   C05  C06  C07  180.00   0.0  0
 8VJ  CONST_19  N01   C10  C05  C06  180.00   0.0  0
 8VJ  CONST_20  C03   C04  C05  C06  180.00   0.0  0
 8VJ  CONST_21  C02   N01  C10  C05    0.00   0.0  0
 8VJ  CONST_22  C02   C03  C04  C05    0.00   0.0  0
 8VJ  CONST_23  N01   C10  C05  C04    0.00   0.0  0
 8VJ  CONST_24  N01   C02  C03  C04    0.00   0.0  0
 8VJ  CONST_25  C26   C25  C24  C27  180.00   0.0  0
 8VJ  CONST_26  C22   C23  C24  C27  180.00   0.0  0
 8VJ  CONST_27  O12   C21  C26  C25  180.00   0.0  0
 8VJ  CONST_28  O12   C21  C22  C23  180.00   0.0  0
 8VJ  CONST_29  C10   C09  C08  C11  180.00   0.0  0
 8VJ  CONST_30  C06   C07  C08  C11  180.00   0.0  0
 8VJ  CONST_31  N02   C02  N01  C10  180.00   0.0  0
 8VJ  CONST_32  N02   C02  C03  C04  180.00   0.0  0
 8VJ  CONST_33  H22   C22  C21  C26  180.00   0.0  0
 8VJ  CONST_34  H23   C23  C24  C25  180.00   0.0  0
 8VJ  CONST_35  H26   C26  C25  C24  180.00   0.0  0
 8VJ  CONST_36  H25   C25  C24  C23  180.00   0.0  0
 8VJ  CONST_37  H06   C06  C05  C10  180.00   0.0  0
 8VJ  CONST_38  H04   C04  C05  C10  180.00   0.0  0
 8VJ  CONST_39  H07   C07  C08  C09  180.00   0.0  0
 8VJ  CONST_40  H09   C09  C08  C07  180.00   0.0  0
 8VJ  CONST_41  H03   C03  C04  C05  180.00   0.0  0
 8VJ  CONST_43  H022  N02  C02  C03  180.00   0.0  0
 8VJ  Var_01    C25   C24  C27  N28  132.47  30.0  2
 8VJ  Var_02    C08   C11  O12  C21  177.38  30.0  3
 8VJ  Var_03    C09   C08  C11  O12  110.87  30.0  2
 8VJ  Var_04    C24   C27  N28  C29  167.85  30.0  3
 8VJ  Var_05    H301  C30  N28  C29   63.49  30.0  3
 8VJ  Var_06    H291  C29  N28  C30   58.39  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
 8VJ  plan-1  C27   0.020
 8VJ  plan-1  C26   0.020
 8VJ  plan-1  C25   0.020
 8VJ  plan-1  C24   0.020
 8VJ  plan-1  C23   0.020
 8VJ  plan-1  C22   0.020
 8VJ  plan-1  C21   0.020
 8VJ  plan-1  O12   0.020
 8VJ  plan-1  H25   0.020
 8VJ  plan-1  H23   0.020
 8VJ  plan-1  H22   0.020
 8VJ  plan-1  H26   0.020
 8VJ  plan-2  C11   0.020
 8VJ  plan-2  C10   0.020
 8VJ  plan-2  C09   0.020
 8VJ  plan-2  C08   0.020
 8VJ  plan-2  C07   0.020
 8VJ  plan-2  C06   0.020
 8VJ  plan-2  C05   0.020
 8VJ  plan-2  C04   0.020
 8VJ  plan-2  C03   0.020
 8VJ  plan-2  C02   0.020
 8VJ  plan-2  N02   0.020
 8VJ  plan-2  N01   0.020
 8VJ  plan-2  H09   0.020
 8VJ  plan-2  H07   0.020
 8VJ  plan-2  H06   0.020
 8VJ  plan-2  H04   0.020
 8VJ  plan-2  H03   0.020
 8VJ  plan-3  C02   0.020
 8VJ  plan-3  N02   0.020
 8VJ  plan-3  H021  0.020
 8VJ  plan-3  H022  0.020

