# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 10:09:37 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 7-[[2-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1ccccc1OCc2ccc3ccc(N)nc3c2
#
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
 H8B  H8B  7-[[2-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine  ligand  41  22  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H8B
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
 H8B  N01  N  N     0  -0.507  -4.0539   0.1808  -1.3958
 H8B  C02  C  CR6   0   0.437  -5.2458  -0.1156  -0.9316
 H8B  N02  N  NH2   0  -0.835  -6.2679  -0.2376  -1.8153
 H8B  C03  C  CR16  0  -0.375  -5.5132  -0.2728   0.4647
 H8B  C04  C  CR16  0  -0.179  -4.4959  -0.1088   1.3471
 H8B  C05  C  CR66  0   0.047  -3.1977   0.2155   0.8777
 H8B  C06  C  CR16  0  -0.305  -2.0910   0.4005   1.7297
 H8B  C07  C  CR16  0  -0.294  -0.8597   0.7108   1.2184
 H8B  C08  C  CR6   0   0.095  -0.6858   0.8474  -0.1766
 H8B  C09  C  CR16  0  -0.372  -1.7526   0.6659  -1.0204
 H8B  C10  C  CR66  0   0.236  -3.0362   0.3501  -0.5201
 H8B  C11  C  CH2   0  -0.255   0.6598   1.2256  -0.7210
 H8B  O12  O  O2    0  -0.461   1.6056   0.2971  -0.2242
 H8B  C21  C  CR16  0  -0.289   5.1565  -0.0188   0.2798
 H8B  C22  C  CR16  0  -0.272   5.6703   0.9954  -0.5220
 H8B  C23  C  CR16  0  -0.254   4.7958   1.7911  -1.2410
 H8B  C24  C  CR16  0  -0.380   3.4228   1.5818  -1.1628
 H8B  C25  C  CR6   0   0.367   2.9202   0.5626  -0.3592
 H8B  C26  C  CR6   0  -0.009   3.7928  -0.2517   0.3799
 H8B  C27  C  CH2   0  -0.324   3.2682  -1.3752   1.2297
 H8B  N28  N  NH1   0  -0.580   2.9342  -2.5287   0.4137
 H8B  C29  C  CH3   0  -0.521   2.3648  -3.6077   1.1934
 H8B  H1   H  HNH2  0   0.386  -6.0290  -0.3324  -2.7883
 H8B  H2   H  HNH2  0   0.396  -7.1000  -0.7248  -1.5296
 H8B  H3   H  HCR6  0   0.274  -6.5125  -0.5188   0.7992
 H8B  H4   H  HCR6  0   0.269  -4.6685  -0.2233   2.4104
 H8B  H5   H  HCR6  0   0.257  -2.2276   0.2971   2.7997
 H8B  H6   H  HCR6  0   0.249  -0.0180   0.8515   1.8842
 H8B  H7   H  HCR6  0   0.250  -1.6284   0.7588  -2.0931
 H8B  H8   H  HCH2  0   0.243   0.6428   1.2237  -1.8162
 H8B  H9   H  HCH2  0   0.242   0.9186   2.2410  -0.3973
 H8B  H11  H  HCR6  0   0.250   6.7381   1.1591  -0.5793
 H8B  H12  H  HCR6  0   0.257   5.1728   2.5872  -1.8704
 H8B  H13  H  HCR6  0   0.279   2.7621   2.2153  -1.7391
 H8B  H14  H  HCH2  0   0.207   4.0108  -1.6077   2.0086
 H8B  H15  H  HCH2  0   0.233   2.3629  -1.0599   1.7546
 H8B  H16  H  HNH1  0   0.341   3.7770  -2.8563  -0.0417
 H8B  H18  H  HCH3  0   0.192   2.9766  -3.9203   2.0519
 H8B  H19  H  HCH3  0   0.221   1.3898  -3.3067   1.5825
 H8B  H20  H  HCH3  0   0.232   2.2104  -4.4805   0.5591
 H8B  H10  H  HCR6  0   0.249   5.8331  -0.6422   0.8533

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
 H8B  C29  N28  single    1.448  0.020  1.448
 H8B  N28  C27  single    1.452  0.020  1.452
 H8B  C27  C26  single    1.503  0.020  1.503
 H8B  C26  C21  aromatic  1.387  0.020  1.387
 H8B  C26  C25  aromatic  1.404  0.020  1.404
 H8B  O12  C25  single    1.348  0.020  1.348
 H8B  O12  C11  single    1.415  0.020  1.415
 H8B  C07  C06  aromatic  1.369  0.020  1.369
 H8B  C07  C08  aromatic  1.412  0.020  1.412
 H8B  C21  C22  aromatic  1.391  0.020  1.391
 H8B  C25  C24  aromatic  1.392  0.020  1.392
 H8B  C06  C05  aromatic  1.409  0.020  1.409
 H8B  C11  C08  single    1.500  0.020  1.500
 H8B  C08  C09  aromatic  1.372  0.020  1.372
 H8B  C22  C23  aromatic  1.384  0.020  1.384
 H8B  C24  C23  aromatic  1.391  0.020  1.391
 H8B  C05  C04  aromatic  1.418  0.020  1.418
 H8B  C05  C10  aromatic  1.413  0.020  1.413
 H8B  C04  C03  aromatic  1.357  0.020  1.357
 H8B  C09  C10  aromatic  1.413  0.020  1.413
 H8B  C10  N01  aromatic  1.353  0.020  1.353
 H8B  C03  C02  aromatic  1.430  0.020  1.430
 H8B  N01  C02  aromatic  1.313  0.020  1.313
 H8B  C02  N02  single    1.357  0.020  1.357
 H8B  N02  H1   single    0.890  0.020  1.040
 H8B  N02  H2   single    0.890  0.020  1.040
 H8B  C03  H3   single    0.930  0.020  1.080
 H8B  C04  H4   single    0.930  0.020  1.080
 H8B  C06  H5   single    0.930  0.020  1.080
 H8B  C07  H6   single    0.930  0.020  1.080
 H8B  C09  H7   single    0.930  0.020  1.080
 H8B  C11  H8   single    0.970  0.020  1.090
 H8B  C11  H9   single    0.970  0.020  1.090
 H8B  C21  H10  single    0.930  0.020  1.080
 H8B  C22  H11  single    0.930  0.020  1.080
 H8B  C23  H12  single    0.930  0.020  1.080
 H8B  C24  H13  single    0.930  0.020  1.080
 H8B  C27  H14  single    0.970  0.020  1.090
 H8B  C27  H15  single    0.970  0.020  1.090
 H8B  N28  H16  single    0.890  0.020  1.040
 H8B  C29  H18  single    0.970  0.020  1.090
 H8B  C29  H19  single    0.970  0.020  1.090
 H8B  C29  H20  single    0.970  0.020  1.090

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
 H8B  C10  N01  C02  118.83  3.000
 H8B  C03  C02  N02  119.02  3.000
 H8B  N02  C02  N01  118.29  3.000
 H8B  C03  C02  N01  122.66  3.000
 H8B  H2   N02  H1   115.18  3.000
 H8B  H2   N02  C02  118.81  3.000
 H8B  H1   N02  C02  117.35  3.000
 H8B  H3   C03  C04  121.26  3.000
 H8B  H3   C03  C02  119.96  3.000
 H8B  C04  C03  C02  118.79  3.000
 H8B  H4   C04  C05  119.66  3.000
 H8B  H4   C04  C03  120.41  3.000
 H8B  C05  C04  C03  119.92  3.000
 H8B  C10  C05  C06  119.72  3.000
 H8B  C10  C05  C04  116.98  3.000
 H8B  C06  C05  C04  123.29  3.000
 H8B  H5   C06  C07  120.25  3.000
 H8B  H5   C06  C05  119.05  3.000
 H8B  C07  C06  C05  120.69  3.000
 H8B  H6   C07  C08  119.95  3.000
 H8B  H6   C07  C06  119.95  3.000
 H8B  C08  C07  C06  120.10  3.000
 H8B  C11  C08  C09  120.50  3.000
 H8B  C09  C08  C07  119.92  3.000
 H8B  C11  C08  C07  119.56  3.000
 H8B  H7   C09  C10  118.27  3.000
 H8B  H7   C09  C08  120.54  3.000
 H8B  C10  C09  C08  121.19  3.000
 H8B  C09  C10  C05  118.37  3.000
 H8B  C09  C10  N01  118.81  3.000
 H8B  C05  C10  N01  122.83  3.000
 H8B  H9   C11  H8   107.48  3.000
 H8B  H9   C11  O12  110.24  3.000
 H8B  H8   C11  O12  111.11  3.000
 H8B  H9   C11  C08  109.75  3.000
 H8B  H8   C11  C08  110.40  3.000
 H8B  O12  C11  C08  107.86  3.000
 H8B  C25  O12  C11  119.17  3.000
 H8B  H10  C21  C26  118.61  3.000
 H8B  H10  C21  C22  119.58  3.000
 H8B  C26  C21  C22  121.81  3.000
 H8B  H11  C22  C23  120.61  3.000
 H8B  H11  C22  C21  120.36  3.000
 H8B  C23  C22  C21  119.03  3.000
 H8B  H12  C23  C24  119.15  3.000
 H8B  H12  C23  C22  120.32  3.000
 H8B  C24  C23  C22  120.53  3.000
 H8B  H13  C24  C25  121.06  3.000
 H8B  H13  C24  C23  119.00  3.000
 H8B  C25  C24  C23  119.94  3.000
 H8B  C26  C25  C24  120.29  3.000
 H8B  C24  C25  O12  123.66  3.000
 H8B  C26  C25  O12  116.06  3.000
 H8B  C27  C26  C25  120.95  3.000
 H8B  C25  C26  C21  118.41  3.000
 H8B  C27  C26  C21  120.62  3.000
 H8B  H15  C27  H14  106.25  3.000
 H8B  H15  C27  N28  107.97  3.000
 H8B  H14  C27  N28  112.65  3.000
 H8B  H15  C27  C26  110.18  3.000
 H8B  H14  C27  C26  108.81  3.000
 H8B  N28  C27  C26  110.88  3.000
 H8B  H16  N28  C29  109.18  3.000
 H8B  H16  N28  C27  108.56  3.000
 H8B  C29  N28  C27  112.33  3.000
 H8B  H20  C29  H19  107.55  3.000
 H8B  H20  C29  H18  107.79  3.000
 H8B  H19  C29  H18  107.28  3.000
 H8B  H20  C29  N28  109.82  3.000
 H8B  H19  C29  N28  109.73  3.000
 H8B  H18  C29  N28  114.43  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
 H8B  CONST_01  C06  C05  C10  N01   180.00   0.0  0
 H8B  CONST_02  C04  C05  C10  N01     0.00   0.0  0
 H8B  CONST_03  C08  C09  C10  N01   180.00   0.0  0
 H8B  CONST_04  C04  C03  C02  N01     0.00   0.0  0
 H8B  CONST_05  C05  C04  C03  C02     0.00   0.0  0
 H8B  CONST_06  C05  C10  N01  C02     0.00   0.0  0
 H8B  CONST_07  C09  C10  N01  C02   180.00   0.0  0
 H8B  CONST_08  C06  C05  C04  C03   180.00   0.0  0
 H8B  CONST_09  C10  C05  C04  C03     0.00   0.0  0
 H8B  CONST_10  C10  N01  C02  C03     0.00   0.0  0
 H8B  CONST_11  C07  C06  C05  C04   180.00   0.0  0
 H8B  CONST_12  C09  C10  C05  C04   180.00   0.0  0
 H8B  CONST_13  C08  C07  C06  C05     0.00   0.0  0
 H8B  CONST_14  C08  C09  C10  C05     0.00   0.0  0
 H8B  CONST_15  C09  C08  C07  C06     0.00   0.0  0
 H8B  CONST_16  C09  C10  C05  C06     0.00   0.0  0
 H8B  CONST_17  C10  C05  C06  C07     0.00   0.0  0
 H8B  CONST_18  C10  C09  C08  C07     0.00   0.0  0
 H8B  CONST_19  C24  C25  C26  C21     0.00   0.0  0
 H8B  CONST_20  C24  C23  C22  C21     0.00   0.0  0
 H8B  CONST_21  C25  C26  C21  C22     0.00   0.0  0
 H8B  CONST_22  C25  C24  C23  C22     0.00   0.0  0
 H8B  CONST_23  C26  C21  C22  C23     0.00   0.0  0
 H8B  CONST_24  C26  C25  C24  C23     0.00   0.0  0
 H8B  CONST_25  C04  C03  C02  N02   180.00   0.0  0
 H8B  CONST_26  C10  N01  C02  N02   180.00   0.0  0
 H8B  CONST_27  C11  C08  C07  C06   180.00   0.0  0
 H8B  CONST_28  C11  C08  C09  C10   180.00   0.0  0
 H8B  CONST_29  C21  C26  C25  O12   180.00   0.0  0
 H8B  CONST_30  C23  C24  C25  O12   180.00   0.0  0
 H8B  CONST_31  C27  C26  C21  C22   180.00   0.0  0
 H8B  CONST_32  C27  C26  C25  C24   180.00   0.0  0
 H8B  CONST_33  H7   C09  C10  N01     0.00   0.0  0
 H8B  CONST_34  H3   C03  C02  N01   180.00   0.0  0
 H8B  CONST_35  H4   C04  C03  C02   180.00   0.0  0
 H8B  CONST_36  H5   C06  C05  C04     0.00   0.0  0
 H8B  CONST_37  H6   C07  C06  C05   180.00   0.0  0
 H8B  CONST_38  H12  C23  C22  C21   180.00   0.0  0
 H8B  CONST_39  H13  C24  C23  C22   180.00   0.0  0
 H8B  CONST_40  H10  C21  C22  C23   180.00   0.0  0
 H8B  CONST_41  H11  C22  C23  C24   180.00   0.0  0
 H8B  Var_01    O12  C11  C08  C07    54.64  30.0  2
 H8B  Var_02    C26  C25  O12  C11   167.74  30.0  2
 H8B  Var_03    N28  C27  C26  C21   -99.85  30.0  2
 H8B  Var_04    C29  N28  C27  C26  -177.21  30.0  1
 H8B  Var_05    H18  C29  N28  C27   -53.75  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
 H8B  plan-1  O12  0.020
 H8B  plan-1  C21  0.020
 H8B  plan-1  C22  0.020
 H8B  plan-1  C23  0.020
 H8B  plan-1  C24  0.020
 H8B  plan-1  C25  0.020
 H8B  plan-1  C26  0.020
 H8B  plan-1  C27  0.020
 H8B  plan-1  H11  0.020
 H8B  plan-1  H12  0.020
 H8B  plan-1  H13  0.020
 H8B  plan-1  H10  0.020
 H8B  plan-2  N01  0.020
 H8B  plan-2  C02  0.020
 H8B  plan-2  N02  0.020
 H8B  plan-2  C03  0.020
 H8B  plan-2  C04  0.020
 H8B  plan-2  C05  0.020
 H8B  plan-2  C06  0.020
 H8B  plan-2  C07  0.020
 H8B  plan-2  C08  0.020
 H8B  plan-2  C09  0.020
 H8B  plan-2  C10  0.020
 H8B  plan-2  C11  0.020
 H8B  plan-2  H3   0.020
 H8B  plan-2  H4   0.020
 H8B  plan-2  H5   0.020
 H8B  plan-2  H6   0.020
 H8B  plan-2  H7   0.020
 H8B  plan-3  C02  0.020
 H8B  plan-3  N02  0.020
 H8B  plan-3  H1   0.020
 H8B  plan-3  H2   0.020

