# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 23:38:22 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 7-[[[3-(dimethylamino)phenyl]methylamino]methyl]quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cccc(CNCc2ccc3ccc(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
 JHT  JHT  7-[[[3-(dimethylamino)phenyl]methylamino]methyl]quinolin-2-amine  ligand  45  23  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JHT
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
 JHT  C01   C  CH3   0  -0.535   6.3110   1.2382   1.7992
 JHT  N02   N  NT    0  -0.506   5.0148   1.1343   1.1724
 JHT  C03   C  CH3   0  -0.535   4.2291   2.3336   1.0058
 JHT  C04   C  CR6   0   0.408   4.7027   0.0158   0.4422
 JHT  C05   C  CR16  0  -0.372   5.5516  -1.1088   0.4254
 JHT  C06   C  CR16  0  -0.227   5.2093  -2.2363  -0.3003
 JHT  C07   C  CR16  0  -0.363   4.0303  -2.2954  -1.0324
 JHT  C08   C  CR6   0   0.102   3.1823  -1.1932  -1.0369
 JHT  C09   C  CH2   0  -0.319   1.9051  -1.2112  -1.8377
 JHT  N10   N  NH1   0  -0.582   0.7884  -0.6972  -1.0699
 JHT  C11   C  CH2   0  -0.325  -0.4384  -0.6092  -1.8354
 JHT  C12   C  CR6   0   0.092  -1.5394   0.0069  -1.0165
 JHT  C13   C  CR16  0  -0.294  -1.3190   1.2449  -0.3712
 JHT  C14   C  CR16  0  -0.306  -2.3148   1.8288   0.3649
 JHT  C15   C  CR66  0   0.043  -3.5705   1.2031   0.5003
 JHT  C16   C  CR16  0  -0.179  -4.6402   1.7544   1.2495
 JHT  C17   C  CR16  0  -0.379  -5.8188   1.0876   1.3398
 JHT  C18   C  CR6   0   0.434  -5.9521  -0.1668   0.6663
 JHT  N19   N  NH2   0  -0.835  -7.1124  -0.8607   0.7913
 JHT  N20   N  N     0  -0.507  -4.9817  -0.6989  -0.0402
 JHT  C21   C  CR66  0   0.235  -3.8024  -0.0399  -0.1319
 JHT  C22   C  CR16  0  -0.381  -2.7566  -0.6159  -0.8880
 JHT  C23   C  CR16  0  -0.398   3.5187  -0.0564  -0.3116
 JHT  H011  H  HCH3  0   0.253   6.3711   2.1785   2.3411
 JHT  H012  H  HCH3  0   0.236   6.4733   0.4369   2.5236
 JHT  H013  H  HCH3  0   0.224   7.1382   1.2109   1.0813
 JHT  H031  H  HCH3  0   0.224   4.2518   2.7196  -0.0196
 JHT  H032  H  HCH3  0   0.233   3.1832   2.1732   1.2776
 JHT  H033  H  HCH3  0   0.254   4.6147   3.1100   1.6612
 JHT  H05   H  HCR6  0   0.260   6.4783  -1.1117   0.9818
 JHT  H23   H  HCR6  0   0.254   2.8273   0.7743  -0.3329
 JHT  H06   H  HCR6  0   0.246   5.8789  -3.0874  -0.2883
 JHT  H07   H  HCR6  0   0.236   3.7734  -3.1870  -1.5916
 JHT  H091  H  HCH2  0   0.236   2.0214  -0.5700  -2.7185
 JHT  H092  H  HCH2  0   0.213   1.7337  -2.2273  -2.2240
 JHT  H10   H  HNH1  0   0.344   0.6379  -1.2890  -0.2614
 JHT  H111  H  HCH2  0   0.239  -0.2413   0.0252  -2.7067
 JHT  H112  H  HCH2  0   0.216  -0.7767  -1.5777  -2.2336
 JHT  H13   H  HCR6  0   0.246  -0.3527   1.7239  -0.4611
 JHT  H22   H  HCR6  0   0.244  -2.9377  -1.5721  -1.3659
 JHT  H14   H  HCR6  0   0.253  -2.1459   2.7815   0.8533
 JHT  H16   H  HCR6  0   0.267  -4.5088   2.7066   1.7493
 JHT  H17   H  HCR6  0   0.272  -6.6477   1.4864   1.9100
 JHT  H191  H  HNH2  0   0.395  -7.9431  -0.3654   1.0666
 JHT  H192  H  HNH2  0   0.385  -7.2630  -1.6256   0.1547

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
 JHT  C01  N02   single    1.443  0.020  1.443
 JHT  N02  C03   single    1.443  0.020  1.443
 JHT  N02  C04   single    1.372  0.020  1.372
 JHT  C04  C05   aromatic  1.409  0.020  1.409
 JHT  C04  C23   aromatic  1.405  0.020  1.405
 JHT  C05  C06   aromatic  1.384  0.020  1.384
 JHT  C06  C07   aromatic  1.389  0.020  1.389
 JHT  C07  C08   aromatic  1.391  0.020  1.391
 JHT  C08  C09   single    1.508  0.020  1.508
 JHT  C08  C23   aromatic  1.390  0.020  1.390
 JHT  C09  N10   single    1.449  0.020  1.449
 JHT  N10  C11   single    1.449  0.020  1.449
 JHT  C11  C12   single    1.504  0.020  1.504
 JHT  C12  C13   aromatic  1.413  0.020  1.413
 JHT  C12  C22   aromatic  1.373  0.020  1.373
 JHT  C13  C14   aromatic  1.369  0.020  1.369
 JHT  C14  C15   aromatic  1.409  0.020  1.409
 JHT  C15  C16   aromatic  1.418  0.020  1.418
 JHT  C15  C21   aromatic  1.414  0.020  1.414
 JHT  C16  C17   aromatic  1.357  0.020  1.357
 JHT  C17  C18   aromatic  1.430  0.020  1.430
 JHT  C18  N19   single    1.358  0.020  1.358
 JHT  C18  N20   aromatic  1.313  0.020  1.313
 JHT  N20  C21   aromatic  1.354  0.020  1.354
 JHT  C21  C22   aromatic  1.413  0.020  1.413
 JHT  C01  H011  single    0.970  0.020  1.090
 JHT  C01  H012  single    0.970  0.020  1.090
 JHT  C01  H013  single    0.970  0.020  1.090
 JHT  C03  H031  single    0.970  0.020  1.090
 JHT  C03  H032  single    0.970  0.020  1.090
 JHT  C03  H033  single    0.970  0.020  1.090
 JHT  C05  H05   single    0.930  0.020  1.080
 JHT  C23  H23   single    0.930  0.020  1.080
 JHT  C06  H06   single    0.930  0.020  1.080
 JHT  C07  H07   single    0.930  0.020  1.080
 JHT  C09  H091  single    0.970  0.020  1.090
 JHT  C09  H092  single    0.970  0.020  1.090
 JHT  N10  H10   single    0.890  0.020  1.040
 JHT  C11  H111  single    0.970  0.020  1.090
 JHT  C11  H112  single    0.970  0.020  1.090
 JHT  C13  H13   single    0.930  0.020  1.080
 JHT  C22  H22   single    0.930  0.020  1.080
 JHT  C14  H14   single    0.930  0.020  1.080
 JHT  C16  H16   single    0.930  0.020  1.080
 JHT  C17  H17   single    0.930  0.020  1.080
 JHT  N19  H191  single    0.890  0.020  1.040
 JHT  N19  H192  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
 JHT  H013  C01  H012  107.70  3.000
 JHT  H013  C01  H011  107.85  3.000
 JHT  H012  C01  H011  107.20  3.000
 JHT  H013  C01  N02   113.06  3.000
 JHT  H012  C01  N02   111.63  3.000
 JHT  H011  C01  N02   109.18  3.000
 JHT  C04   N02  C03   119.48  3.000
 JHT  C04   N02  C01   119.62  3.000
 JHT  C03   N02  C01   118.63  3.000
 JHT  H033  C03  H032  107.13  3.000
 JHT  H033  C03  H031  107.78  3.000
 JHT  H032  C03  H031  107.72  3.000
 JHT  H033  C03  N02   109.31  3.000
 JHT  H032  C03  N02   111.75  3.000
 JHT  H031  C03  N02   112.91  3.000
 JHT  C23   C04  C05   117.39  3.000
 JHT  C23   C04  N02   121.27  3.000
 JHT  C05   C04  N02   121.33  3.000
 JHT  H05   C05  C06   118.68  3.000
 JHT  H05   C05  C04   120.83  3.000
 JHT  C06   C05  C04   120.50  3.000
 JHT  H06   C06  C07   119.81  3.000
 JHT  H06   C06  C05   118.79  3.000
 JHT  C07   C06  C05   121.40  3.000
 JHT  H07   C07  C08   120.40  3.000
 JHT  H07   C07  C06   120.55  3.000
 JHT  C08   C07  C06   119.05  3.000
 JHT  C23   C08  C09   119.47  3.000
 JHT  C23   C08  C07   119.93  3.000
 JHT  C09   C08  C07   120.59  3.000
 JHT  H092  C09  H091  105.94  3.000
 JHT  H092  C09  N10   113.17  3.000
 JHT  H091  C09  N10   107.46  3.000
 JHT  H092  C09  C08   109.24  3.000
 JHT  H091  C09  C08   109.28  3.000
 JHT  N10   C09  C08   111.54  3.000
 JHT  H10   N10  C11   109.35  3.000
 JHT  H10   N10  C09   109.27  3.000
 JHT  C11   N10  C09   113.21  3.000
 JHT  H112  C11  H111  106.09  3.000
 JHT  H112  C11  C12   109.42  3.000
 JHT  H111  C11  C12   109.11  3.000
 JHT  H112  C11  N10   113.46  3.000
 JHT  H111  C11  N10   107.64  3.000
 JHT  C12   C11  N10   110.92  3.000
 JHT  C22   C12  C13   119.53  3.000
 JHT  C22   C12  C11   120.92  3.000
 JHT  C13   C12  C11   119.55  3.000
 JHT  H13   C13  C14   120.35  3.000
 JHT  H13   C13  C12   119.27  3.000
 JHT  C14   C13  C12   120.37  3.000
 JHT  H14   C14  C15   119.06  3.000
 JHT  H14   C14  C13   120.25  3.000
 JHT  C15   C14  C13   120.68  3.000
 JHT  C21   C15  C16   117.03  3.000
 JHT  C21   C15  C14   119.57  3.000
 JHT  C16   C15  C14   123.40  3.000
 JHT  H16   C16  C17   120.43  3.000
 JHT  H16   C16  C15   119.61  3.000
 JHT  C17   C16  C15   119.96  3.000
 JHT  H17   C17  C18   120.00  3.000
 JHT  H17   C17  C16   121.28  3.000
 JHT  C18   C17  C16   118.73  3.000
 JHT  N20   C18  N19   118.30  3.000
 JHT  N20   C18  C17   122.68  3.000
 JHT  N19   C18  C17   118.99  3.000
 JHT  H192  N19  H191  115.08  3.000
 JHT  H192  N19  C18   117.26  3.000
 JHT  H191  N19  C18   118.65  3.000
 JHT  C21   N20  C18   118.88  3.000
 JHT  C22   C21  N20   118.84  3.000
 JHT  C22   C21  C15   118.44  3.000
 JHT  N20   C21  C15   122.72  3.000
 JHT  H22   C22  C21   118.14  3.000
 JHT  H22   C22  C12   120.45  3.000
 JHT  C21   C22  C12   121.40  3.000
 JHT  H23   C23  C08   117.61  3.000
 JHT  H23   C23  C04   120.65  3.000
 JHT  C08   C23  C04   121.73  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
 JHT  CONST_01  C07   C06  C05  C04     0.00   0.0  0
 JHT  CONST_02  C07   C08  C23  C04     0.00   0.0  0
 JHT  CONST_03  C08   C23  C04  C05     0.00   0.0  0
 JHT  CONST_04  C08   C07  C06  C05     0.00   0.0  0
 JHT  CONST_05  C23   C04  C05  C06     0.00   0.0  0
 JHT  CONST_06  C23   C08  C07  C06     0.00   0.0  0
 JHT  CONST_07  C15   C14  C13  C12     0.00   0.0  0
 JHT  CONST_08  C15   C21  C22  C12     0.00   0.0  0
 JHT  CONST_09  N20   C21  C22  C12   180.00   0.0  0
 JHT  CONST_10  C21   C22  C12  C13     0.00   0.0  0
 JHT  CONST_11  C16   C15  C14  C13   180.00   0.0  0
 JHT  CONST_12  C21   C15  C14  C13     0.00   0.0  0
 JHT  CONST_13  C22   C12  C13  C14     0.00   0.0  0
 JHT  CONST_14  C17   C16  C15  C14   180.00   0.0  0
 JHT  CONST_15  N20   C21  C15  C14   180.00   0.0  0
 JHT  CONST_16  C22   C21  C15  C14     0.00   0.0  0
 JHT  CONST_17  C18   C17  C16  C15     0.00   0.0  0
 JHT  CONST_18  C18   N20  C21  C15     0.00   0.0  0
 JHT  CONST_19  N20   C21  C15  C16     0.00   0.0  0
 JHT  CONST_20  C22   C21  C15  C16   180.00   0.0  0
 JHT  CONST_21  N20   C18  C17  C16     0.00   0.0  0
 JHT  CONST_22  C21   C15  C16  C17     0.00   0.0  0
 JHT  CONST_23  C21   N20  C18  C17     0.00   0.0  0
 JHT  CONST_24  C22   C21  N20  C18   180.00   0.0  0
 JHT  CONST_25  C06   C05  C04  N02   180.00   0.0  0
 JHT  CONST_26  C08   C23  C04  N02   180.00   0.0  0
 JHT  CONST_27  C09   C08  C23  C04   180.00   0.0  0
 JHT  CONST_28  C09   C08  C07  C06   180.00   0.0  0
 JHT  CONST_29  C14   C13  C12  C11   180.00   0.0  0
 JHT  CONST_30  C21   C22  C12  C11   180.00   0.0  0
 JHT  CONST_31  N19   C18  C17  C16   180.00   0.0  0
 JHT  CONST_32  C21   N20  C18  N19   180.00   0.0  0
 JHT  CONST_33  H06   C06  C05  C04   180.00   0.0  0
 JHT  CONST_34  H23   C23  C04  C05   180.00   0.0  0
 JHT  CONST_35  H07   C07  C06  C05   180.00   0.0  0
 JHT  CONST_36  H05   C05  C06  C07   180.00   0.0  0
 JHT  CONST_37  H14   C14  C13  C12   180.00   0.0  0
 JHT  CONST_38  H22   C22  C12  C13   180.00   0.0  0
 JHT  CONST_39  H16   C16  C15  C14     0.00   0.0  0
 JHT  CONST_40  H13   C13  C14  C15   180.00   0.0  0
 JHT  CONST_41  H17   C17  C16  C15   180.00   0.0  0
 JHT  CONST_42  C05   C04  N02  C01     0.00   0.0  0
 JHT  CONST_43  C23   C04  N02  C01   180.00   0.0  0
 JHT  CONST_44  C05   C04  N02  C03   180.00   0.0  0
 JHT  CONST_45  C23   C04  N02  C03     0.00   0.0  0
 JHT  CONST_47  H192  N19  C18  C17   180.00   0.0  0
 JHT  Var_01    N10   C09  C08  C07   134.62  30.0  2
 JHT  Var_02    C13   C12  C11  N10    52.35  30.0  2
 JHT  Var_03    C11   N10  C09  C08   175.87  30.0  3
 JHT  Var_04    C12   C11  N10  C09  -176.54  30.0  3
 JHT  Var_05    H011  C01  N02  C04  -179.20  30.0  3
 JHT  Var_06    H031  C03  N02  C04   -60.26  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
 JHT  plan-1  N02   0.020
 JHT  plan-1  C04   0.020
 JHT  plan-1  C05   0.020
 JHT  plan-1  C06   0.020
 JHT  plan-1  C07   0.020
 JHT  plan-1  C08   0.020
 JHT  plan-1  C09   0.020
 JHT  plan-1  C23   0.020
 JHT  plan-1  H05   0.020
 JHT  plan-1  H23   0.020
 JHT  plan-1  H06   0.020
 JHT  plan-1  H07   0.020
 JHT  plan-2  C11   0.020
 JHT  plan-2  C12   0.020
 JHT  plan-2  C13   0.020
 JHT  plan-2  C14   0.020
 JHT  plan-2  C15   0.020
 JHT  plan-2  C16   0.020
 JHT  plan-2  C17   0.020
 JHT  plan-2  C18   0.020
 JHT  plan-2  N19   0.020
 JHT  plan-2  N20   0.020
 JHT  plan-2  C21   0.020
 JHT  plan-2  C22   0.020
 JHT  plan-2  H13   0.020
 JHT  plan-2  H22   0.020
 JHT  plan-2  H14   0.020
 JHT  plan-2  H16   0.020
 JHT  plan-2  H17   0.020
 JHT  plan-3  C01   0.020
 JHT  plan-3  N02   0.020
 JHT  plan-3  C03   0.020
 JHT  plan-3  C04   0.020
 JHT  plan-4  C18   0.020
 JHT  plan-4  N19   0.020
 JHT  plan-4  H191  0.020
 JHT  plan-4  H192  0.020

