# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 08:51:57 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: 7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc(CCNCc2ccc3ccc(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
 P64  P64  7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine  ligand  48  24  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P64
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
 P64  C28  C  CH3   0  -0.536   8.3039   0.7133  -0.4349
 P64  N27  N  NT    0  -0.502   7.4979  -0.2202   0.3154
 P64  C29  C  CH3   0  -0.535   8.1640  -1.3317   0.9519
 P64  C26  C  CR16  0  -0.291   4.1364   0.5592  -0.9989
 P64  C25  C  CR16  0  -0.344   5.4996   0.6369  -0.7650
 P64  C24  C  CR6   0   0.369   6.1516  -0.3063   0.0507
 P64  C23  C  CR16  0  -0.344   5.3585  -1.3371   0.5857
 P64  C22  C  CR16  0  -0.298   3.9958  -1.3922   0.3387
 P64  C21  C  CR6   0   0.089   3.3480  -0.4503  -0.4540
 P64  C14  C  CH2   0  -0.528   1.8635  -0.4970  -0.6813
 P64  C13  C  CH2   0  -0.240   1.1080   0.4100   0.2857
 P64  N12  N  NH1   0  -0.606  -0.3214   0.3439   0.0514
 P64  C11  C  CH2   0  -0.287  -1.0753   1.1900   0.9472
 P64  C10  C  CR66  0   0.242  -4.5413  -0.0470  -0.0935
 P64  C09  C  CR16  0  -0.377  -3.1398   0.0429   0.0630
 P64  C08  C  CR6   0   0.057  -2.5654   1.0801   0.7569
 P64  C07  C  CR16  0  -0.304  -3.3927   2.0726   1.3300
 P64  C06  C  CR16  0  -0.306  -4.7542   2.0053   1.2039
 P64  C05  C  CR66  0   0.042  -5.3561   0.9501   0.4907
 P64  C04  C  CR16  0  -0.180  -6.7571   0.8246   0.3151
 P64  C03  C  CR16  0  -0.379  -7.2605  -0.2175  -0.3939
 P64  C02  C  CR6   0   0.435  -6.3524  -1.1738  -0.9470
 P64  N02  N  NH2   0  -0.836  -6.8449  -2.1941  -1.6942
 P64  N01  N  N     0  -0.508  -5.0511  -1.0872  -0.7950
 P64  H1   H  HCH3  0   0.237   7.9660   1.7410  -0.2874
 P64  H2   H  HCH3  0   0.252   9.3316   0.6621  -0.0847
 P64  H3   H  HCH3  0   0.222   8.3045   0.5129  -1.5127
 P64  H4   H  HCH3  0   0.222   8.1375  -2.2508   0.3543
 P64  H5   H  HCH3  0   0.252   9.2062  -1.0741   1.1228
 P64  H6   H  HCH3  0   0.237   7.7258  -1.5546   1.9261
 P64  H8   H  HCR6  0   0.260   6.0526   1.4409  -1.2295
 P64  H9   H  HCR6  0   0.259   5.7984  -2.1118   1.1982
 P64  H10  H  HCR6  0   0.239   3.4255  -2.2050   0.7750
 P64  H11  H  HCH2  0   0.235   1.6336  -0.1920  -1.7071
 P64  H12  H  HCH2  0   0.237   1.4962  -1.5200  -0.5670
 P64  H13  H  HCH2  0   0.223   1.3066   0.0875   1.3124
 P64  H14  H  HCH2  0   0.194   1.5027   1.4355   0.2034
 P64  H15  H  HNH1  0   0.344  -0.5096   0.6269  -0.9040
 P64  H17  H  HCH2  0   0.246  -0.8354   0.8947   1.9749
 P64  H18  H  HCH2  0   0.213  -0.7903   2.2521   0.8750
 P64  H19  H  HCR6  0   0.240  -2.5243  -0.7283  -0.3825
 P64  H20  H  HCR6  0   0.246  -2.9396   2.8962   1.8689
 P64  H21  H  HCR6  0   0.254  -5.3820   2.7698   1.6467
 P64  H22  H  HCR6  0   0.266  -7.4198   1.5640   0.7490
 P64  H23  H  HCR6  0   0.271  -8.3259  -0.3332  -0.5453
 P64  H24  H  HNH2  0   0.395  -7.8159  -2.4384  -1.6026
 P64  H25  H  HNH2  0   0.385  -6.2257  -2.9613  -1.8957
 P64  H7   H  HCR6  0   0.239   3.6785   1.3094  -1.6351

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
 P64  C29  N27  single    1.444  0.020  1.444
 P64  C23  C22  aromatic  1.386  0.020  1.386
 P64  C23  C24  aromatic  1.406  0.020  1.406
 P64  C22  C21  aromatic  1.391  0.020  1.391
 P64  N27  C24  single    1.375  0.020  1.375
 P64  N27  C28  single    1.444  0.020  1.444
 P64  C24  C25  aromatic  1.407  0.020  1.407
 P64  C21  C14  single    1.503  0.020  1.503
 P64  C21  C26  aromatic  1.392  0.020  1.392
 P64  C14  C13  single    1.526  0.020  1.526
 P64  C25  C26  aromatic  1.385  0.020  1.385
 P64  C13  N12  single    1.450  0.020  1.450
 P64  N12  C11  single    1.445  0.020  1.445
 P64  C11  C08  single    1.506  0.020  1.506
 P64  C09  C08  aromatic  1.374  0.020  1.374
 P64  C09  C10  aromatic  1.413  0.020  1.413
 P64  C08  C07  aromatic  1.413  0.020  1.413
 P64  N01  C10  aromatic  1.354  0.020  1.354
 P64  N01  C02  aromatic  1.313  0.020  1.313
 P64  C10  C05  aromatic  1.414  0.020  1.414
 P64  C07  C06  aromatic  1.369  0.020  1.369
 P64  N02  C02  single    1.357  0.020  1.357
 P64  C02  C03  aromatic  1.430  0.020  1.430
 P64  C05  C06  aromatic  1.409  0.020  1.409
 P64  C05  C04  aromatic  1.418  0.020  1.418
 P64  C03  C04  aromatic  1.357  0.020  1.357
 P64  C28  H1   single    0.970  0.020  1.090
 P64  C28  H2   single    0.970  0.020  1.090
 P64  C28  H3   single    0.970  0.020  1.090
 P64  C29  H4   single    0.970  0.020  1.090
 P64  C29  H5   single    0.970  0.020  1.090
 P64  C29  H6   single    0.970  0.020  1.090
 P64  C26  H7   single    0.930  0.020  1.080
 P64  C25  H8   single    0.930  0.020  1.080
 P64  C23  H9   single    0.930  0.020  1.080
 P64  C22  H10  single    0.930  0.020  1.080
 P64  C14  H11  single    0.970  0.020  1.090
 P64  C14  H12  single    0.970  0.020  1.090
 P64  C13  H13  single    0.970  0.020  1.090
 P64  C13  H14  single    0.970  0.020  1.090
 P64  N12  H15  single    0.890  0.020  1.040
 P64  C11  H17  single    0.970  0.020  1.090
 P64  C11  H18  single    0.970  0.020  1.090
 P64  C09  H19  single    0.930  0.020  1.080
 P64  C07  H20  single    0.930  0.020  1.080
 P64  C06  H21  single    0.930  0.020  1.080
 P64  C04  H22  single    0.930  0.020  1.080
 P64  C03  H23  single    0.930  0.020  1.080
 P64  N02  H24  single    0.890  0.020  1.040
 P64  N02  H25  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
 P64  H3   C28  H2   107.91  3.000
 P64  H3   C28  H1   107.76  3.000
 P64  H2   C28  H1   107.07  3.000
 P64  H3   C28  N27  113.15  3.000
 P64  H2   C28  N27  109.27  3.000
 P64  H1   C28  N27  111.45  3.000
 P64  C24  N27  C29  119.24  3.000
 P64  C24  N27  C28  119.15  3.000
 P64  C29  N27  C28  117.99  3.000
 P64  H6   C29  H5   107.04  3.000
 P64  H6   C29  H4   107.79  3.000
 P64  H5   C29  H4   107.90  3.000
 P64  H6   C29  N27  111.44  3.000
 P64  H5   C29  N27  109.22  3.000
 P64  H4   C29  N27  113.19  3.000
 P64  H7   C26  C21  119.46  3.000
 P64  H7   C26  C25  118.40  3.000
 P64  C21  C26  C25  122.14  3.000
 P64  H8   C25  C24  120.71  3.000
 P64  H8   C25  C26  118.21  3.000
 P64  C24  C25  C26  121.08  3.000
 P64  C23  C24  C25  116.77  3.000
 P64  C25  C24  N27  121.56  3.000
 P64  C23  C24  N27  121.66  3.000
 P64  H9   C23  C22  118.20  3.000
 P64  H9   C23  C24  120.75  3.000
 P64  C22  C23  C24  121.06  3.000
 P64  H10  C22  C21  119.46  3.000
 P64  H10  C22  C23  118.37  3.000
 P64  C21  C22  C23  122.17  3.000
 P64  C14  C21  C22  121.68  3.000
 P64  C14  C21  C26  121.53  3.000
 P64  C22  C21  C26  116.77  3.000
 P64  H12  C14  H11  106.75  3.000
 P64  H12  C14  C13  108.89  3.000
 P64  H11  C14  C13  108.92  3.000
 P64  H12  C14  C21  110.20  3.000
 P64  H11  C14  C21  109.91  3.000
 P64  C13  C14  C21  112.01  3.000
 P64  H14  C13  H13  106.22  3.000
 P64  H14  C13  N12  112.55  3.000
 P64  H13  C13  N12  108.48  3.000
 P64  H14  C13  C14  109.18  3.000
 P64  H13  C13  C14  109.24  3.000
 P64  N12  C13  C14  111.01  3.000
 P64  H15  N12  C11  108.91  3.000
 P64  H15  N12  C13  108.81  3.000
 P64  C11  N12  C13  112.80  3.000
 P64  H18  C11  H17  105.34  3.000
 P64  H18  C11  C08  108.53  3.000
 P64  H17  C11  C08  108.38  3.000
 P64  H18  C11  N12  112.88  3.000
 P64  H17  C11  N12  108.03  3.000
 P64  C08  C11  N12  113.28  3.000
 P64  N01  C10  C05  122.59  3.000
 P64  C05  C10  C09  118.75  3.000
 P64  N01  C10  C09  118.66  3.000
 P64  H19  C09  C08  120.53  3.000
 P64  H19  C09  C10  118.23  3.000
 P64  C08  C09  C10  121.24  3.000
 P64  C07  C08  C09  119.36  3.000
 P64  C07  C08  C11  118.46  3.000
 P64  C09  C08  C11  122.18  3.000
 P64  H20  C07  C06  119.94  3.000
 P64  H20  C07  C08  119.38  3.000
 P64  C06  C07  C08  120.68  3.000
 P64  H21  C06  C05  119.19  3.000
 P64  H21  C06  C07  120.25  3.000
 P64  C05  C06  C07  120.55  3.000
 P64  C04  C05  C06  123.46  3.000
 P64  C04  C05  C10  117.12  3.000
 P64  C06  C05  C10  119.42  3.000
 P64  H22  C04  C03  120.42  3.000
 P64  H22  C04  C05  119.63  3.000
 P64  C03  C04  C05  119.95  3.000
 P64  H23  C03  C02  119.97  3.000
 P64  H23  C03  C04  121.35  3.000
 P64  C02  C03  C04  118.68  3.000
 P64  N01  C02  N02  118.23  3.000
 P64  N02  C02  C03  119.03  3.000
 P64  N01  C02  C03  122.72  3.000
 P64  H25  N02  H24  115.29  3.000
 P64  H25  N02  C02  117.40  3.000
 P64  H24  N02  C02  118.88  3.000
 P64  C02  N01  C10  118.93  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
 P64  CONST_01  C23  C22  C21  C26     0.00   0.0  0
 P64  CONST_02  C23  C24  C25  C26     0.00   0.0  0
 P64  CONST_03  C22  C23  C24  C25     0.00   0.0  0
 P64  CONST_04  C22  C21  C26  C25     0.00   0.0  0
 P64  CONST_05  C21  C22  C23  C24     0.00   0.0  0
 P64  CONST_06  C21  C26  C25  C24     0.00   0.0  0
 P64  CONST_07  C07  C08  C09  C10     0.00   0.0  0
 P64  CONST_08  C03  C02  N01  C10     0.00   0.0  0
 P64  CONST_09  C07  C06  C05  C10     0.00   0.0  0
 P64  CONST_10  C03  C04  C05  C10     0.00   0.0  0
 P64  CONST_11  C06  C07  C08  C09     0.00   0.0  0
 P64  CONST_12  C02  N01  C10  C09   180.00   0.0  0
 P64  CONST_13  C06  C05  C10  C09     0.00   0.0  0
 P64  CONST_14  C04  C05  C10  C09   180.00   0.0  0
 P64  CONST_15  N01  C10  C09  C08   180.00   0.0  0
 P64  CONST_16  C05  C10  C09  C08     0.00   0.0  0
 P64  CONST_17  C05  C06  C07  C08     0.00   0.0  0
 P64  CONST_18  C04  C05  C06  C07   180.00   0.0  0
 P64  CONST_19  N01  C10  C05  C06   180.00   0.0  0
 P64  CONST_20  C03  C04  C05  C06   180.00   0.0  0
 P64  CONST_21  C02  N01  C10  C05     0.00   0.0  0
 P64  CONST_22  C02  C03  C04  C05     0.00   0.0  0
 P64  CONST_23  N01  C10  C05  C04     0.00   0.0  0
 P64  CONST_24  N01  C02  C03  C04     0.00   0.0  0
 P64  CONST_25  C22  C23  C24  N27   180.00   0.0  0
 P64  CONST_26  C26  C25  C24  N27   180.00   0.0  0
 P64  CONST_27  C14  C21  C26  C25   180.00   0.0  0
 P64  CONST_28  C14  C21  C22  C23   180.00   0.0  0
 P64  CONST_29  C10  C09  C08  C11   180.00   0.0  0
 P64  CONST_30  C06  C07  C08  C11   180.00   0.0  0
 P64  CONST_31  N02  C02  N01  C10   180.00   0.0  0
 P64  CONST_32  N02  C02  C03  C04   180.00   0.0  0
 P64  CONST_33  H10  C22  C21  C26   180.00   0.0  0
 P64  CONST_34  H9   C23  C24  C25   180.00   0.0  0
 P64  CONST_35  H7   C26  C25  C24   180.00   0.0  0
 P64  CONST_36  H8   C25  C24  C23   180.00   0.0  0
 P64  CONST_37  H21  C06  C05  C10   180.00   0.0  0
 P64  CONST_38  H22  C04  C05  C10   180.00   0.0  0
 P64  CONST_39  H20  C07  C08  C09   180.00   0.0  0
 P64  CONST_40  H19  C09  C08  C07   180.00   0.0  0
 P64  CONST_41  H23  C03  C04  C05   180.00   0.0  0
 P64  CONST_42  C23  C24  N27  C28   180.00   0.0  0
 P64  CONST_43  C25  C24  N27  C28     0.00   0.0  0
 P64  CONST_44  C23  C24  N27  C29     0.00   0.0  0
 P64  CONST_45  C25  C24  N27  C29   180.00   0.0  0
 P64  CONST_47  H25  N02  C02  C03   180.00   0.0  0
 P64  Var_01    C13  C14  C21  C26   -82.83  30.0  2
 P64  Var_02    C09  C08  C11  N12    15.91  30.0  2
 P64  Var_03    N12  C13  C14  C21  -179.75  30.0  3
 P64  Var_04    C08  C11  N12  C13  -177.26  30.0  3
 P64  Var_05    H4   C29  N27  C24    62.24  30.0  3
 P64  Var_06    H1   C28  N27  C24    60.83  30.0  3
 P64  Var_07    C11  N12  C13  C14  -179.98  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
 P64  plan-1  N27  0.020
 P64  plan-1  C26  0.020
 P64  plan-1  C25  0.020
 P64  plan-1  C24  0.020
 P64  plan-1  C23  0.020
 P64  plan-1  C22  0.020
 P64  plan-1  C21  0.020
 P64  plan-1  C14  0.020
 P64  plan-1  H8   0.020
 P64  plan-1  H9   0.020
 P64  plan-1  H10  0.020
 P64  plan-1  H7   0.020
 P64  plan-2  C11  0.020
 P64  plan-2  C10  0.020
 P64  plan-2  C09  0.020
 P64  plan-2  C08  0.020
 P64  plan-2  C07  0.020
 P64  plan-2  C06  0.020
 P64  plan-2  C05  0.020
 P64  plan-2  C04  0.020
 P64  plan-2  C03  0.020
 P64  plan-2  C02  0.020
 P64  plan-2  N02  0.020
 P64  plan-2  N01  0.020
 P64  plan-2  H19  0.020
 P64  plan-2  H20  0.020
 P64  plan-2  H21  0.020
 P64  plan-2  H22  0.020
 P64  plan-2  H23  0.020
 P64  plan-3  C28  0.020
 P64  plan-3  N27  0.020
 P64  plan-3  C29  0.020
 P64  plan-3  C24  0.020
 P64  plan-4  C02  0.020
 P64  plan-4  N02  0.020
 P64  plan-4  H24  0.020
 P64  plan-4  H25  0.020

