# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 16:04:50 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 7-[[[3-[(dimethylamino)methyl]phenyl]amino]methyl]quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1cccc(NCc2ccc3ccc(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
 2SN  2SN  7-[[[3-[(dimethylamino)methyl]phenyl]amino]methyl]quinolin-2-amine  ligand  45  23  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2SN
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
 2SN  C26   C  CH3   0  -0.520   7.3874   2.0123  -0.5902
 2SN  N24   N  NT    0  -0.399   6.3498   1.1950  -0.0002
 2SN  C25   C  CH3   0  -0.518   5.9461   1.7142   1.2884
 2SN  C23   C  CH2   0  -0.328   5.2227   1.0503  -0.8999
 2SN  C16   C  CR16  0  -0.415   2.8949   0.2667  -0.3962
 2SN  C15   C  CR6   0   0.110   4.2499  -0.0074  -0.4466
 2SN  C14   C  CR16  0  -0.321   4.7070  -1.2810  -0.1007
 2SN  C13   C  CR16  0  -0.232   3.7917  -2.2498   0.2716
 2SN  C12   C  CR16  0  -0.369   2.4273  -1.9832   0.3118
 2SN  C11   C  CR6   0   0.392   1.9572  -0.7075  -0.0133
 2SN  N22   N  NH1   0  -0.692   0.6271  -0.3579   0.0641
 2SN  C21   C  CH2   0  -0.339  -0.4187  -1.3495   0.1614
 2SN  C10   C  CR66  0   0.235  -4.0250  -0.2113  -0.3229
 2SN  C09   C  CR16  0  -0.374  -2.7727  -0.8370  -0.5211
 2SN  C08   C  CR6   0   0.084  -1.7467  -0.6770   0.3767
 2SN  C07   C  CR16  0  -0.291  -1.9350   0.1333   1.5188
 2SN  C06   C  CR16  0  -0.304  -3.1376   0.7499   1.7373
 2SN  C05   C  CR66  0   0.044  -4.2010   0.5927   0.8267
 2SN  C04   C  CR16  0  -0.179  -5.4690   1.2046   0.9964
 2SN  C03   C  CR16  0  -0.377  -6.4433   1.0111   0.0726
 2SN  C02   C  CR6   0   0.439  -6.1638   0.1818  -1.0592
 2SN  N02   N  NH2   0  -0.835  -7.1190   0.0203  -2.0075
 2SN  N01   N  N     0  -0.507  -5.0022  -0.4040  -1.2389
 2SN  H261  H  HCH3  0   0.233   8.2435   2.0712   0.0834
 2SN  H262  H  HCH3  0   0.232   7.7275   1.5675  -1.5267
 2SN  H263  H  HCH3  0   0.191   7.0612   3.0419  -0.8060
 2SN  H251  H  HCH3  0   0.190   5.5163   2.7272   1.2298
 2SN  H252  H  HCH3  0   0.237   5.2010   1.0629   1.7454
 2SN  H253  H  HCH3  0   0.232   6.8062   1.7555   1.9577
 2SN  H231  H  HCH2  0   0.207   4.6871   2.0042  -1.0469
 2SN  H232  H  HCH2  0   0.247   5.6140   0.7663  -1.8820
 2SN  H14   H  HCR6  0   0.234   5.7668  -1.4995  -0.1214
 2SN  H13   H  HCR6  0   0.246   4.1361  -3.2426   0.5340
 2SN  H12   H  HCR6  0   0.259   1.7450  -2.7725   0.5969
 2SN  H22   H  HNH1  0   0.378   0.3771   0.4463  -0.4910
 2SN  H211  H  HCH2  0   0.238  -0.4654  -2.0003  -0.7216
 2SN  H212  H  HCH2  0   0.250  -0.2148  -2.0001   1.0165
 2SN  H09   H  HCR6  0   0.247  -2.6412  -1.4515  -1.4044
 2SN  H07   H  HCR6  0   0.250  -1.1229   0.2608   2.2235
 2SN  H06   H  HCR6  0   0.255  -3.2841   1.3676   2.6157
 2SN  H04   H  HCR6  0   0.268  -5.6523   1.8268   1.8643
 2SN  H03   H  HCR6  0   0.273  -7.4174   1.4714   0.1771
 2SN  H021  H  HNH2  0   0.397  -8.0755   0.2266  -1.7769
 2SN  H022  H  HNH2  0   0.387  -6.9852  -0.7119  -2.6846
 2SN  H16   H  HCR6  0   0.247   2.5426   1.2604  -0.6552

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
 2SN  C26  N24   single    1.447  0.020  1.447
 2SN  N24  C25   single    1.447  0.020  1.447
 2SN  N24  C23   single    1.449  0.020  1.449
 2SN  C23  C15   single    1.507  0.020  1.507
 2SN  C16  C15   aromatic  1.383  0.020  1.383
 2SN  C16  C11   aromatic  1.405  0.020  1.405
 2SN  C15  C14   aromatic  1.397  0.020  1.397
 2SN  C14  C13   aromatic  1.384  0.020  1.384
 2SN  C13  C12   aromatic  1.391  0.020  1.391
 2SN  C12  C11   aromatic  1.398  0.020  1.398
 2SN  C11  N22   single    1.377  0.020  1.377
 2SN  N22  C21   single    1.445  0.020  1.445
 2SN  C21  C08   single    1.504  0.020  1.504
 2SN  C10  C09   aromatic  1.414  0.020  1.414
 2SN  C10  C05   aromatic  1.414  0.020  1.414
 2SN  C10  N01   aromatic  1.353  0.020  1.353
 2SN  C09  C08   aromatic  1.373  0.020  1.373
 2SN  C08  C07   aromatic  1.413  0.020  1.413
 2SN  C07  C06   aromatic  1.369  0.020  1.369
 2SN  C06  C05   aromatic  1.409  0.020  1.409
 2SN  C05  C04   aromatic  1.418  0.020  1.418
 2SN  C04  C03   aromatic  1.357  0.020  1.357
 2SN  C03  C02   aromatic  1.431  0.020  1.431
 2SN  C02  N02   single    1.356  0.020  1.356
 2SN  C02  N01   aromatic  1.313  0.020  1.313
 2SN  C26  H261  single    0.970  0.020  1.090
 2SN  C26  H262  single    0.970  0.020  1.090
 2SN  C26  H263  single    0.970  0.020  1.090
 2SN  C25  H251  single    0.970  0.020  1.090
 2SN  C25  H252  single    0.970  0.020  1.090
 2SN  C25  H253  single    0.970  0.020  1.090
 2SN  C23  H231  single    0.970  0.020  1.090
 2SN  C23  H232  single    0.970  0.020  1.090
 2SN  C16  H16   single    0.930  0.020  1.080
 2SN  C14  H14   single    0.930  0.020  1.080
 2SN  C13  H13   single    0.930  0.020  1.080
 2SN  C12  H12   single    0.930  0.020  1.080
 2SN  N22  H22   single    0.890  0.020  1.040
 2SN  C21  H211  single    0.970  0.020  1.090
 2SN  C21  H212  single    0.970  0.020  1.090
 2SN  C09  H09   single    0.930  0.020  1.080
 2SN  C07  H07   single    0.930  0.020  1.080
 2SN  C06  H06   single    0.930  0.020  1.080
 2SN  C04  H04   single    0.930  0.020  1.080
 2SN  C03  H03   single    0.930  0.020  1.080
 2SN  N02  H021  single    0.890  0.020  1.040
 2SN  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
 2SN  H263  C26  H262  107.77  3.000
 2SN  H263  C26  H261  107.63  3.000
 2SN  H262  C26  H261  107.90  3.000
 2SN  H263  C26  N24   113.31  3.000
 2SN  H262  C26  N24   110.08  3.000
 2SN  H261  C26  N24   109.97  3.000
 2SN  C23   N24  C25   111.82  3.000
 2SN  C23   N24  C26   111.16  3.000
 2SN  C25   N24  C26   111.14  3.000
 2SN  H253  C25  H252  107.72  3.000
 2SN  H253  C25  H251  107.78  3.000
 2SN  H252  C25  H251  107.75  3.000
 2SN  H253  C25  N24   109.89  3.000
 2SN  H252  C25  N24   110.48  3.000
 2SN  H251  C25  N24   113.04  3.000
 2SN  H232  C23  H231  106.15  3.000
 2SN  H232  C23  C15   108.57  3.000
 2SN  H231  C23  C15   109.48  3.000
 2SN  H232  C23  N24   107.75  3.000
 2SN  H231  C23  N24   111.95  3.000
 2SN  C15   C23  N24   112.67  3.000
 2SN  H16   C16  C11   118.87  3.000
 2SN  H16   C16  C15   119.38  3.000
 2SN  C11   C16  C15   121.75  3.000
 2SN  C14   C15  C16   119.49  3.000
 2SN  C14   C15  C23   120.22  3.000
 2SN  C16   C15  C23   120.28  3.000
 2SN  H14   C14  C13   120.76  3.000
 2SN  H14   C14  C15   119.99  3.000
 2SN  C13   C14  C15   119.25  3.000
 2SN  H13   C13  C12   118.73  3.000
 2SN  H13   C13  C14   119.78  3.000
 2SN  C12   C13  C14   121.50  3.000
 2SN  H12   C12  C11   121.01  3.000
 2SN  H12   C12  C13   119.12  3.000
 2SN  C11   C12  C13   119.87  3.000
 2SN  N22   C11  C12   122.91  3.000
 2SN  N22   C11  C16   118.93  3.000
 2SN  C12   C11  C16   118.14  3.000
 2SN  H22   N22  C21   113.88  3.000
 2SN  H22   N22  C11   114.25  3.000
 2SN  C21   N22  C11   121.92  3.000
 2SN  H212  C21  H211  106.51  3.000
 2SN  H212  C21  C08   108.58  3.000
 2SN  H211  C21  C08   110.04  3.000
 2SN  H212  C21  N22   109.02  3.000
 2SN  H211  C21  N22   112.55  3.000
 2SN  C08   C21  N22   109.99  3.000
 2SN  N01   C10  C05   122.78  3.000
 2SN  N01   C10  C09   118.80  3.000
 2SN  C05   C10  C09   118.42  3.000
 2SN  H09   C09  C08   120.55  3.000
 2SN  H09   C09  C10   118.20  3.000
 2SN  C08   C09  C10   121.25  3.000
 2SN  C07   C08  C09   119.73  3.000
 2SN  C07   C08  C21   119.33  3.000
 2SN  C09   C08  C21   120.94  3.000
 2SN  H07   C07  C06   120.12  3.000
 2SN  H07   C07  C08   119.58  3.000
 2SN  C06   C07  C08   120.29  3.000
 2SN  H06   C06  C05   119.04  3.000
 2SN  H06   C06  C07   120.32  3.000
 2SN  C05   C06  C07   120.64  3.000
 2SN  C04   C05  C06   123.32  3.000
 2SN  C04   C05  C10   117.00  3.000
 2SN  C06   C05  C10   119.67  3.000
 2SN  H04   C04  C03   120.40  3.000
 2SN  H04   C04  C05   119.66  3.000
 2SN  C03   C04  C05   119.94  3.000
 2SN  H03   C03  C02   119.91  3.000
 2SN  H03   C03  C04   121.33  3.000
 2SN  C02   C03  C04   118.76  3.000
 2SN  N01   C02  N02   118.31  3.000
 2SN  N01   C02  C03   122.66  3.000
 2SN  N02   C02  C03   119.00  3.000
 2SN  H022  N02  H021  115.48  3.000
 2SN  H022  N02  C02   117.62  3.000
 2SN  H021  N02  C02   119.04  3.000
 2SN  C02   N01  C10   118.85  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
 2SN  CONST_01  C13   C14  C15  C16    0.00   0.0  0
 2SN  CONST_02  C13   C12  C11  C16    0.00   0.0  0
 2SN  CONST_03  C12   C11  C16  C15    0.00   0.0  0
 2SN  CONST_04  C12   C13  C14  C15    0.00   0.0  0
 2SN  CONST_05  C11   C16  C15  C14    0.00   0.0  0
 2SN  CONST_06  C11   C12  C13  C14    0.00   0.0  0
 2SN  CONST_07  C07   C08  C09  C10    0.00   0.0  0
 2SN  CONST_08  C07   C06  C05  C10    0.00   0.0  0
 2SN  CONST_09  C03   C04  C05  C10    0.00   0.0  0
 2SN  CONST_10  C03   C02  N01  C10    0.00   0.0  0
 2SN  CONST_11  C06   C05  C10  C09    0.00   0.0  0
 2SN  CONST_12  C04   C05  C10  C09  180.00   0.0  0
 2SN  CONST_13  C02   N01  C10  C09  180.00   0.0  0
 2SN  CONST_14  C06   C07  C08  C09    0.00   0.0  0
 2SN  CONST_15  C05   C10  C09  C08    0.00   0.0  0
 2SN  CONST_16  N01   C10  C09  C08  180.00   0.0  0
 2SN  CONST_17  C05   C06  C07  C08    0.00   0.0  0
 2SN  CONST_18  C04   C05  C06  C07  180.00   0.0  0
 2SN  CONST_19  N01   C10  C05  C06  180.00   0.0  0
 2SN  CONST_20  C03   C04  C05  C06  180.00   0.0  0
 2SN  CONST_21  C02   N01  C10  C05    0.00   0.0  0
 2SN  CONST_22  C02   C03  C04  C05    0.00   0.0  0
 2SN  CONST_23  N01   C10  C05  C04    0.00   0.0  0
 2SN  CONST_24  N01   C02  C03  C04    0.00   0.0  0
 2SN  CONST_25  C11   C16  C15  C23  180.00   0.0  0
 2SN  CONST_26  C13   C14  C15  C23  180.00   0.0  0
 2SN  CONST_27  N22   C11  C16  C15  180.00   0.0  0
 2SN  CONST_28  N22   C11  C12  C13  180.00   0.0  0
 2SN  CONST_29  C10   C09  C08  C21  180.00   0.0  0
 2SN  CONST_30  C06   C07  C08  C21  180.00   0.0  0
 2SN  CONST_31  N02   C02  N01  C10  180.00   0.0  0
 2SN  CONST_32  N02   C02  C03  C04  180.00   0.0  0
 2SN  CONST_33  H14   C14  C15  C16  180.00   0.0  0
 2SN  CONST_34  H12   C12  C11  C16  180.00   0.0  0
 2SN  CONST_35  H13   C13  C14  C15  180.00   0.0  0
 2SN  CONST_36  H16   C16  C15  C14  180.00   0.0  0
 2SN  CONST_37  H06   C06  C05  C10  180.00   0.0  0
 2SN  CONST_38  H04   C04  C05  C10  180.00   0.0  0
 2SN  CONST_39  H07   C07  C08  C09  180.00   0.0  0
 2SN  CONST_40  H09   C09  C08  C07  180.00   0.0  0
 2SN  CONST_41  H03   C03  C04  C05  180.00   0.0  0
 2SN  CONST_42  C21   N22  C11  C16  180.00   0.0  0
 2SN  CONST_46  H022  N02  C02  C03  180.00   0.0  0
 2SN  Var_01    C16   C15  C23  N24  131.21  30.0  2
 2SN  Var_02    C08   C21  N22  C11  174.03  30.0  3
 2SN  Var_03    C09   C08  C21  N22  119.86  30.0  2
 2SN  Var_04    C15   C23  N24  C26  168.48  30.0  3
 2SN  Var_05    H251  C25  N24  C26   62.04  30.0  3
 2SN  Var_06    H261  C26  N24  C25   57.30  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
 2SN  plan-1  C23   0.020
 2SN  plan-1  C16   0.020
 2SN  plan-1  C15   0.020
 2SN  plan-1  C14   0.020
 2SN  plan-1  C13   0.020
 2SN  plan-1  C12   0.020
 2SN  plan-1  C11   0.020
 2SN  plan-1  N22   0.020
 2SN  plan-1  H14   0.020
 2SN  plan-1  H13   0.020
 2SN  plan-1  H12   0.020
 2SN  plan-1  H16   0.020
 2SN  plan-2  C21   0.020
 2SN  plan-2  C10   0.020
 2SN  plan-2  C09   0.020
 2SN  plan-2  C08   0.020
 2SN  plan-2  C07   0.020
 2SN  plan-2  C06   0.020
 2SN  plan-2  C05   0.020
 2SN  plan-2  C04   0.020
 2SN  plan-2  C03   0.020
 2SN  plan-2  C02   0.020
 2SN  plan-2  N02   0.020
 2SN  plan-2  N01   0.020
 2SN  plan-2  H09   0.020
 2SN  plan-2  H07   0.020
 2SN  plan-2  H06   0.020
 2SN  plan-2  H04   0.020
 2SN  plan-2  H03   0.020
 2SN  plan-3  C11   0.020
 2SN  plan-3  N22   0.020
 2SN  plan-3  C21   0.020
 2SN  plan-3  H22   0.020
 2SN  plan-4  C02   0.020
 2SN  plan-4  N02   0.020
 2SN  plan-4  H021  0.020
 2SN  plan-4  H022  0.020

