# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 12:39:24 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 7-[[3-[2-(dimethylamino)ethyl]phenoxy]methyl]quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCc1cccc(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
 6M8  6M8  7-[[3-[2-(dimethylamino)ethyl]phenoxy]methyl]quinolin-2-amine  ligand  47  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6M8
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
 6M8  C31   C  CH3   0  -0.519   6.8865   2.8198  -0.4595
 6M8  N29   N  NT    0  -0.407   6.4972   1.7589   0.4445
 6M8  C30   C  CH3   0  -0.526   6.3177   2.2736   1.7853
 6M8  C28   C  CH2   0  -0.251   5.3244   1.0643  -0.0500
 6M8  C27   C  CH2   0  -0.534   5.0345  -0.2407   0.6929
 6M8  C21   C  CR6   0   0.144   3.9238  -0.9990   0.0213
 6M8  C22   C  CR16  0  -0.333   4.2066  -1.9920  -0.9177
 6M8  C23   C  CR16  0  -0.226   3.1721  -2.6499  -1.5604
 6M8  C24   C  CR16  0  -0.399   1.8435  -2.3370  -1.2934
 6M8  C25   C  CR6   0   0.405   1.5562  -1.3443  -0.3603
 6M8  C26   C  CR16  0  -0.406   2.5994  -0.6857   0.2924
 6M8  O12   O  O2    0  -0.473   0.3081  -0.9521  -0.0268
 6M8  C11   C  CH2   0  -0.263  -0.7923  -1.6042  -0.6400
 6M8  C10   C  CR66  0   0.236  -4.1242   0.2125  -0.4168
 6M8  C09   C  CR16  0  -0.370  -2.9263  -0.3467  -0.9160
 6M8  C08   C  CR6   0   0.096  -2.0480  -1.0001  -0.0880
 6M8  C07   C  CR16  0  -0.296  -2.3309  -1.1146   1.2906
 6M8  C06   C  CR16  0  -0.306  -3.4813  -0.5763   1.8026
 6M8  C05   C  CR66  0   0.047  -4.3955   0.0931   0.9655
 6M8  C04   C  CR16  0  -0.178  -5.6045   0.6676   1.4354
 6M8  C03   C  CR16  0  -0.376  -6.4392   1.2912   0.5670
 6M8  C02   C  CR6   0   0.441  -6.0727   1.3583  -0.8146
 6M8  N02   N  NH2   0  -0.835  -6.9231   1.9437  -1.6918
 6M8  N01   N  N     0  -0.507  -4.9574   0.8419  -1.2773
 6M8  H311  H  HCH3  0   0.232   7.8115   3.2845  -0.1142
 6M8  H312  H  HCH3  0   0.232   7.0686   2.4165  -1.4569
 6M8  H313  H  HCH3  0   0.190   6.1288   3.6143  -0.5521
 6M8  H301  H  HCH3  0   0.190   5.4912   2.9983   1.8637
 6M8  H302  H  HCH3  0   0.236   6.1212   1.4682   2.4927
 6M8  H303  H  HCH3  0   0.234   7.2298   2.7745   2.1124
 6M8  H281  H  HCH2  0   0.193   4.4249   1.7055  -0.0232
 6M8  H282  H  HCH2  0   0.234   5.4989   0.8232  -1.1024
 6M8  H271  H  HCH2  0   0.243   5.9438  -0.8458   0.7058
 6M8  H272  H  HCH2  0   0.249   4.7655  -0.0405   1.7321
 6M8  H22   H  HCR6  0   0.244   5.2355  -2.2488  -1.1387
 6M8  H26   H  HCR6  0   0.251   2.3636   0.0818   1.0218
 6M8  H23   H  HCR6  0   0.256   3.3910  -3.4248  -2.2840
 6M8  H24   H  HCR6  0   0.279   1.0626  -2.8710  -1.8170
 6M8  H111  H  HCH2  0   0.245  -0.7590  -1.4837  -1.7277
 6M8  H112  H  HCH2  0   0.241  -0.7624  -2.6785  -0.4240
 6M8  H07   H  HCR6  0   0.252  -1.6396  -1.6359   1.9409
 6M8  H06   H  HCR6  0   0.257  -3.7036  -0.6648   2.8595
 6M8  H04   H  HCR6  0   0.269  -5.8553   0.6041   2.4874
 6M8  H03   H  HCR6  0   0.275  -7.3685   1.7341   0.9006
 6M8  H021  H  HNH2  0   0.398  -7.6470   2.5480  -1.3436
 6M8  H022  H  HNH2  0   0.388  -6.5742   2.1640  -2.6095
 6M8  H09   H  HCR6  0   0.251  -2.7160  -0.2487  -1.9749

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
 6M8  C31  N29   single    1.447  0.020  1.447
 6M8  N29  C30   single    1.447  0.020  1.447
 6M8  N29  C28   single    1.450  0.020  1.450
 6M8  C28  C27   single    1.529  0.020  1.529
 6M8  C27  C21   single    1.503  0.020  1.503
 6M8  C21  C22   aromatic  1.396  0.020  1.396
 6M8  C21  C26   aromatic  1.388  0.020  1.388
 6M8  C22  C23   aromatic  1.384  0.020  1.384
 6M8  C23  C24   aromatic  1.391  0.020  1.391
 6M8  C24  C25   aromatic  1.392  0.020  1.392
 6M8  C25  C26   aromatic  1.396  0.020  1.396
 6M8  C25  O12   single    1.350  0.020  1.350
 6M8  O12  C11   single    1.419  0.020  1.419
 6M8  C11  C08   single    1.499  0.020  1.499
 6M8  C10  C09   aromatic  1.413  0.020  1.413
 6M8  C10  C05   aromatic  1.414  0.020  1.414
 6M8  C10  N01   aromatic  1.353  0.020  1.353
 6M8  C09  C08   aromatic  1.373  0.020  1.373
 6M8  C08  C07   aromatic  1.412  0.020  1.412
 6M8  C07  C06   aromatic  1.369  0.020  1.369
 6M8  C06  C05   aromatic  1.409  0.020  1.409
 6M8  C05  C04   aromatic  1.419  0.020  1.419
 6M8  C04  C03   aromatic  1.356  0.020  1.356
 6M8  C03  C02   aromatic  1.431  0.020  1.431
 6M8  C02  N02   single    1.355  0.020  1.355
 6M8  C02  N01   aromatic  1.313  0.020  1.313
 6M8  C31  H311  single    0.970  0.020  1.090
 6M8  C31  H312  single    0.970  0.020  1.090
 6M8  C31  H313  single    0.970  0.020  1.090
 6M8  C30  H301  single    0.970  0.020  1.090
 6M8  C30  H302  single    0.970  0.020  1.090
 6M8  C30  H303  single    0.970  0.020  1.090
 6M8  C28  H281  single    0.970  0.020  1.090
 6M8  C28  H282  single    0.970  0.020  1.090
 6M8  C27  H271  single    0.970  0.020  1.090
 6M8  C27  H272  single    0.970  0.020  1.090
 6M8  C22  H22   single    0.930  0.020  1.080
 6M8  C26  H26   single    0.930  0.020  1.080
 6M8  C23  H23   single    0.930  0.020  1.080
 6M8  C24  H24   single    0.930  0.020  1.080
 6M8  C11  H111  single    0.970  0.020  1.090
 6M8  C11  H112  single    0.970  0.020  1.090
 6M8  C09  H09   single    0.930  0.020  1.080
 6M8  C07  H07   single    0.930  0.020  1.080
 6M8  C06  H06   single    0.930  0.020  1.080
 6M8  C04  H04   single    0.930  0.020  1.080
 6M8  C03  H03   single    0.930  0.020  1.080
 6M8  N02  H021  single    0.890  0.020  1.040
 6M8  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
 6M8  H313  C31  H312  107.73  3.000
 6M8  H313  C31  H311  107.60  3.000
 6M8  H312  C31  H311  107.76  3.000
 6M8  H313  C31  N29   113.34  3.000
 6M8  H312  C31  N29   110.18  3.000
 6M8  H311  C31  N29   110.03  3.000
 6M8  C28   N29  C30   112.71  3.000
 6M8  C28   N29  C31   110.83  3.000
 6M8  C30   N29  C31   110.57  3.000
 6M8  H303  C30  H302  107.19  3.000
 6M8  H303  C30  H301  107.69  3.000
 6M8  H302  C30  H301  107.73  3.000
 6M8  H303  C30  N29   109.72  3.000
 6M8  H302  C30  N29   111.15  3.000
 6M8  H301  C30  N29   113.12  3.000
 6M8  H282  C28  H281  106.33  3.000
 6M8  H282  C28  C27   108.03  3.000
 6M8  H281  C28  C27   109.21  3.000
 6M8  H282  C28  N29   107.75  3.000
 6M8  H281  C28  N29   111.85  3.000
 6M8  C27   C28  N29   113.35  3.000
 6M8  H272  C27  H271  107.18  3.000
 6M8  H272  C27  C21   109.61  3.000
 6M8  H271  C27  C21   109.93  3.000
 6M8  H272  C27  C28   110.64  3.000
 6M8  H271  C27  C28   108.70  3.000
 6M8  C21   C27  C28   110.70  3.000
 6M8  C26   C21  C22   119.04  3.000
 6M8  C26   C21  C27   120.26  3.000
 6M8  C22   C21  C27   120.65  3.000
 6M8  H22   C22  C23   120.17  3.000
 6M8  H22   C22  C21   119.89  3.000
 6M8  C23   C22  C21   119.94  3.000
 6M8  H23   C23  C24   118.85  3.000
 6M8  H23   C23  C22   119.96  3.000
 6M8  C24   C23  C22   121.19  3.000
 6M8  H24   C24  C25   121.84  3.000
 6M8  H24   C24  C23   119.07  3.000
 6M8  C25   C24  C23   119.09  3.000
 6M8  O12   C25  C26   116.00  3.000
 6M8  O12   C25  C24   124.30  3.000
 6M8  C26   C25  C24   119.71  3.000
 6M8  H26   C26  C25   119.06  3.000
 6M8  H26   C26  C21   119.91  3.000
 6M8  C25   C26  C21   121.02  3.000
 6M8  C11   O12  C25   118.47  3.000
 6M8  H112  C11  H111  107.63  3.000
 6M8  H112  C11  C08   110.20  3.000
 6M8  H111  C11  C08   110.30  3.000
 6M8  H112  C11  O12   110.14  3.000
 6M8  H111  C11  O12   110.82  3.000
 6M8  C08   C11  O12   107.78  3.000
 6M8  N01   C10  C05   122.88  3.000
 6M8  N01   C10  C09   118.78  3.000
 6M8  C05   C10  C09   118.34  3.000
 6M8  H09   C09  C08   120.55  3.000
 6M8  H09   C09  C10   118.28  3.000
 6M8  C08   C09  C10   121.18  3.000
 6M8  C07   C08  C09   119.96  3.000
 6M8  C07   C08  C11   119.66  3.000
 6M8  C09   C08  C11   120.38  3.000
 6M8  H07   C07  C06   120.07  3.000
 6M8  H07   C07  C08   119.83  3.000
 6M8  C06   C07  C08   120.10  3.000
 6M8  H06   C06  C05   119.03  3.000
 6M8  H06   C06  C07   120.32  3.000
 6M8  C05   C06  C07   120.65  3.000
 6M8  C04   C05  C06   123.28  3.000
 6M8  C04   C05  C10   116.95  3.000
 6M8  C06   C05  C10   119.78  3.000
 6M8  H04   C04  C03   120.41  3.000
 6M8  H04   C04  C05   119.68  3.000
 6M8  C03   C04  C05   119.91  3.000
 6M8  H03   C03  C02   119.89  3.000
 6M8  H03   C03  C04   121.29  3.000
 6M8  C02   C03  C04   118.82  3.000
 6M8  N01   C02  N02   118.35  3.000
 6M8  N01   C02  C03   122.63  3.000
 6M8  N02   C02  C03   118.99  3.000
 6M8  H022  N02  H021  115.72  3.000
 6M8  H022  N02  C02   117.87  3.000
 6M8  H021  N02  C02   119.18  3.000
 6M8  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
 6M8  CONST_01  C24   C23  C22  C21     0.00   0.0  0
 6M8  CONST_02  C24   C25  C26  C21     0.00   0.0  0
 6M8  CONST_03  C25   C26  C21  C22     0.00   0.0  0
 6M8  CONST_04  C25   C24  C23  C22     0.00   0.0  0
 6M8  CONST_05  C26   C21  C22  C23     0.00   0.0  0
 6M8  CONST_06  C26   C25  C24  C23     0.00   0.0  0
 6M8  CONST_07  C07   C08  C09  C10     0.00   0.0  0
 6M8  CONST_08  C07   C06  C05  C10     0.00   0.0  0
 6M8  CONST_09  C03   C04  C05  C10     0.00   0.0  0
 6M8  CONST_10  C03   C02  N01  C10     0.00   0.0  0
 6M8  CONST_11  C06   C05  C10  C09     0.00   0.0  0
 6M8  CONST_12  C04   C05  C10  C09   180.00   0.0  0
 6M8  CONST_13  C02   N01  C10  C09   180.00   0.0  0
 6M8  CONST_14  C06   C07  C08  C09     0.00   0.0  0
 6M8  CONST_15  C05   C10  C09  C08     0.00   0.0  0
 6M8  CONST_16  N01   C10  C09  C08   180.00   0.0  0
 6M8  CONST_17  C05   C06  C07  C08     0.00   0.0  0
 6M8  CONST_18  C04   C05  C06  C07   180.00   0.0  0
 6M8  CONST_19  N01   C10  C05  C06   180.00   0.0  0
 6M8  CONST_20  C03   C04  C05  C06   180.00   0.0  0
 6M8  CONST_21  C02   N01  C10  C05     0.00   0.0  0
 6M8  CONST_22  C02   C03  C04  C05     0.00   0.0  0
 6M8  CONST_23  N01   C10  C05  C04     0.00   0.0  0
 6M8  CONST_24  N01   C02  C03  C04     0.00   0.0  0
 6M8  CONST_25  C23   C22  C21  C27   180.00   0.0  0
 6M8  CONST_26  C25   C26  C21  C27   180.00   0.0  0
 6M8  CONST_27  O12   C25  C26  C21   180.00   0.0  0
 6M8  CONST_28  O12   C25  C24  C23   180.00   0.0  0
 6M8  CONST_29  C10   C09  C08  C11   180.00   0.0  0
 6M8  CONST_30  C06   C07  C08  C11   180.00   0.0  0
 6M8  CONST_31  N02   C02  N01  C10   180.00   0.0  0
 6M8  CONST_32  N02   C02  C03  C04   180.00   0.0  0
 6M8  CONST_33  H23   C23  C22  C21   180.00   0.0  0
 6M8  CONST_34  H26   C26  C21  C22   180.00   0.0  0
 6M8  CONST_35  H24   C24  C23  C22   180.00   0.0  0
 6M8  CONST_36  H22   C22  C23  C24   180.00   0.0  0
 6M8  CONST_37  H06   C06  C05  C10   180.00   0.0  0
 6M8  CONST_38  H04   C04  C05  C10   180.00   0.0  0
 6M8  CONST_39  H07   C07  C08  C09   180.00   0.0  0
 6M8  CONST_40  H09   C09  C08  C07   180.00   0.0  0
 6M8  CONST_41  H03   C03  C04  C05   180.00   0.0  0
 6M8  CONST_43  H022  N02  C02  C03   180.00   0.0  0
 6M8  Var_01    C22   C21  C27  C28    94.40  30.0  2
 6M8  Var_02    C08   C11  O12  C25   179.23  30.0  3
 6M8  Var_03    C09   C08  C11  O12   117.86  30.0  2
 6M8  Var_04    C21   C27  C28  N29  -172.53  30.0  3
 6M8  Var_05    C27   C28  N29  C31   167.90  30.0  3
 6M8  Var_06    H301  C30  N29  C31    64.27  30.0  3
 6M8  Var_07    H311  C31  N29  C30    58.48  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
 6M8  plan-1  C27   0.020
 6M8  plan-1  C21   0.020
 6M8  plan-1  C22   0.020
 6M8  plan-1  C23   0.020
 6M8  plan-1  C24   0.020
 6M8  plan-1  C25   0.020
 6M8  plan-1  C26   0.020
 6M8  plan-1  O12   0.020
 6M8  plan-1  H22   0.020
 6M8  plan-1  H26   0.020
 6M8  plan-1  H23   0.020
 6M8  plan-1  H24   0.020
 6M8  plan-2  C11   0.020
 6M8  plan-2  C10   0.020
 6M8  plan-2  C09   0.020
 6M8  plan-2  C08   0.020
 6M8  plan-2  C07   0.020
 6M8  plan-2  C06   0.020
 6M8  plan-2  C05   0.020
 6M8  plan-2  C04   0.020
 6M8  plan-2  C03   0.020
 6M8  plan-2  C02   0.020
 6M8  plan-2  N02   0.020
 6M8  plan-2  N01   0.020
 6M8  plan-2  H07   0.020
 6M8  plan-2  H06   0.020
 6M8  plan-2  H04   0.020
 6M8  plan-2  H03   0.020
 6M8  plan-2  H09   0.020
 6M8  plan-3  C02   0.020
 6M8  plan-3  N02   0.020
 6M8  plan-3  H021  0.020
 6M8  plan-3  H022  0.020

