# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 05:33:55 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
#
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
 0TO  0TO  N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine  ligand  36  22  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0TO
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
 0TO  C21  C   CR16  0  -0.244   5.1589   1.3971   0.3384
 0TO  C20  C   CR6   0  -0.024   4.6794   0.1022   0.4160
 0TO  CL   CL  CL    0  -0.129   5.8065  -1.2039   0.6109
 0TO  C18  C   CR16  0  -0.270   3.3296  -0.2080   0.3441
 0TO  C19  C   CR16  0  -0.247   4.2312   2.4194   0.1820
 0TO  C17  C   CR16  0  -0.362   2.8792   2.1476   0.1075
 0TO  C7   C   CR6   0   0.379   2.4101   0.8305   0.1876
 0TO  N6   N   NH1   0  -0.791   1.0304   0.6673   0.1076
 0TO  C4   C   CR6   0   0.545   0.2547  -0.4460   0.1380
 0TO  N5   N   N     0  -0.487   0.8167  -1.6329   0.2258
 0TO  C8   C   CR16  0   0.049   0.0139  -2.7046   0.2381
 0TO  N9   N   N     0  -0.460  -1.2851  -2.7229   0.1691
 0TO  C2   C   CR66  0  -0.018  -1.1699  -0.3087   0.0717
 0TO  C1   C   CR66  0   0.241  -1.8952  -1.5120   0.0861
 0TO  C3   C   CR16  0  -0.479  -1.8643   0.9212  -0.0005
 0TO  C10  C   CR6   0   0.357  -3.2310   0.9496  -0.0673
 0TO  O11  O   O2    0  -0.457  -3.9834   2.0541  -0.1422
 0TO  C14  C   CH3   0  -0.445  -3.3294   3.3086  -0.1541
 0TO  C12  C   CR6   0   0.338  -3.9686  -0.2772  -0.0582
 0TO  C15  C   CR16  0  -0.467  -3.3041  -1.4730   0.0170
 0TO  O13  O   O2    0  -0.451  -5.2925  -0.1322  -0.1240
 0TO  C16  C   CH3   0  -0.443  -6.0980  -1.2972  -0.1091
 0TO  H1   H   HCR6  0   0.278   6.2177   1.6065   0.3963
 0TO  H2   H   HCR6  0   0.309   2.9986  -1.2310   0.4064
 0TO  H3   H   HCR6  0   0.271   4.5710   3.4445   0.1177
 0TO  H4   H   HCR6  0   0.277   2.1767   2.9637  -0.0126
 0TO  H5   H   HNH1  0   0.434   0.5390   1.5375  -0.0098
 0TO  H6   H   HCR6  0   0.250   0.5187  -3.6625   0.3117
 0TO  H7   H   HCR6  0   0.283  -1.3239   1.8580   0.0019
 0TO  H8   H   HCH3  0   0.267  -4.1086   4.0615  -0.2349
 0TO  H9   H   HCH3  0   0.234  -2.7650   3.4788   0.7664
 0TO  H10  H   HCH3  0   0.234  -2.6536   3.4045  -1.0077
 0TO  H11  H   HCR6  0   0.289  -3.8341  -2.4159   0.0285
 0TO  H12  H   HCH3  0   0.267  -7.1284  -0.9576  -0.1658
 0TO  H13  H   HCH3  0   0.236  -5.8883  -1.9443  -0.9640
 0TO  H14  H   HCH3  0   0.236  -5.9615  -1.8705   0.8109

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
 0TO  CL   C20  single    1.736  0.020  1.736
 0TO  C20  C18  aromatic  1.387  0.020  1.387
 0TO  C20  C21  aromatic  1.383  0.020  1.383
 0TO  C8   N5   aromatic  1.339  0.020  1.339
 0TO  C8   N9   aromatic  1.301  0.020  1.301
 0TO  C18  C7   aromatic  1.396  0.020  1.396
 0TO  C21  C19  aromatic  1.389  0.020  1.389
 0TO  N5   C4   aromatic  1.316  0.020  1.316
 0TO  N9   C1   aromatic  1.358  0.020  1.358
 0TO  C7   N6   single    1.392  0.020  1.392
 0TO  C7   C17  aromatic  1.400  0.020  1.400
 0TO  C19  C17  aromatic  1.381  0.020  1.381
 0TO  C4   N6   single    1.357  0.020  1.357
 0TO  C4   C2   aromatic  1.433  0.020  1.433
 0TO  C1   C2   aromatic  1.405  0.020  1.405
 0TO  C1   C15  aromatic  1.411  0.020  1.411
 0TO  C2   C3   aromatic  1.414  0.020  1.414
 0TO  C15  C12  aromatic  1.370  0.020  1.370
 0TO  C3   C10  aromatic  1.369  0.020  1.369
 0TO  C12  C10  aromatic  1.431  0.020  1.431
 0TO  C12  O13  single    1.333  0.020  1.333
 0TO  C10  O11  single    1.338  0.020  1.338
 0TO  C16  O13  single    1.416  0.020  1.416
 0TO  C14  O11  single    1.415  0.020  1.415
 0TO  C21  H1   single    0.930  0.020  1.080
 0TO  C18  H2   single    0.930  0.020  1.080
 0TO  C19  H3   single    0.930  0.020  1.080
 0TO  C17  H4   single    0.930  0.020  1.080
 0TO  N6   H5   single    0.860  0.020  1.020
 0TO  C8   H6   single    0.930  0.020  1.080
 0TO  C3   H7   single    0.930  0.020  1.080
 0TO  C14  H8   single    0.970  0.020  1.090
 0TO  C14  H9   single    0.970  0.020  1.090
 0TO  C14  H10  single    0.970  0.020  1.090
 0TO  C15  H11  single    0.930  0.020  1.080
 0TO  C16  H12  single    0.970  0.020  1.090
 0TO  C16  H13  single    0.970  0.020  1.090
 0TO  C16  H14  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
 0TO  H1   C21  C19  121.17  3.000
 0TO  H1   C21  C20  121.19  3.000
 0TO  C19  C21  C20  117.63  3.000
 0TO  C18  C20  CL   117.99  3.000
 0TO  C18  C20  C21  122.95  3.000
 0TO  CL   C20  C21  119.05  3.000
 0TO  H2   C18  C7   120.71  3.000
 0TO  H2   C18  C20  120.57  3.000
 0TO  C7   C18  C20  118.72  3.000
 0TO  H3   C19  C17  119.39  3.000
 0TO  H3   C19  C21  119.62  3.000
 0TO  C17  C19  C21  120.99  3.000
 0TO  H4   C17  C7   119.84  3.000
 0TO  H4   C17  C19  119.50  3.000
 0TO  C7   C17  C19  120.66  3.000
 0TO  N6   C7   C17  116.05  3.000
 0TO  C17  C7   C18  119.04  3.000
 0TO  N6   C7   C18  124.91  3.000
 0TO  H5   N6   C4   115.65  3.000
 0TO  H5   N6   C7   112.92  3.000
 0TO  C4   N6   C7   131.42  3.000
 0TO  C2   C4   N5   120.93  3.000
 0TO  C2   C4   N6   119.25  3.000
 0TO  N5   C4   N6   119.81  3.000
 0TO  C8   N5   C4   117.80  3.000
 0TO  H6   C8   N9   117.11  3.000
 0TO  H6   C8   N5   115.35  3.000
 0TO  N9   C8   N5   127.54  3.000
 0TO  C1   N9   C8   116.05  3.000
 0TO  C3   C2   C1   119.46  3.000
 0TO  C3   C2   C4   125.02  3.000
 0TO  C1   C2   C4   115.51  3.000
 0TO  C15  C1   C2   119.42  3.000
 0TO  C15  C1   N9   118.43  3.000
 0TO  C2   C1   N9   122.15  3.000
 0TO  H7   C3   C10  118.76  3.000
 0TO  H7   C3   C2   120.52  3.000
 0TO  C10  C3   C2   120.72  3.000
 0TO  C12  C10  O11  114.70  3.000
 0TO  O11  C10  C3   125.53  3.000
 0TO  C12  C10  C3   119.76  3.000
 0TO  C14  O11  C10  118.19  3.000
 0TO  H10  C14  H9   108.94  3.000
 0TO  H10  C14  H8   108.94  3.000
 0TO  H9   C14  H8   108.97  3.000
 0TO  H10  C14  O11  111.73  3.000
 0TO  H9   C14  O11  111.69  3.000
 0TO  H8   C14  O11  106.48  3.000
 0TO  O13  C12  C15  125.39  3.000
 0TO  O13  C12  C10  114.71  3.000
 0TO  C15  C12  C10  119.90  3.000
 0TO  H11  C15  C12  121.59  3.000
 0TO  H11  C15  C1   117.68  3.000
 0TO  C12  C15  C1   120.73  3.000
 0TO  C16  O13  C12  118.34  3.000
 0TO  H14  C16  H13  108.92  3.000
 0TO  H14  C16  H12  109.05  3.000
 0TO  H13  C16  H12  109.05  3.000
 0TO  H14  C16  O13  111.68  3.000
 0TO  H13  C16  O13  111.70  3.000
 0TO  H12  C16  O13  106.37  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
 0TO  CONST_01  C7   C18  C20  C21    0.00   0.0  0
 0TO  CONST_02  C7   C17  C19  C21    0.00   0.0  0
 0TO  CONST_03  C17  C7   C18  C20    0.00   0.0  0
 0TO  CONST_04  C17  C19  C21  C20    0.00   0.0  0
 0TO  CONST_05  C19  C21  C20  C18    0.00   0.0  0
 0TO  CONST_06  C19  C17  C7   C18    0.00   0.0  0
 0TO  CONST_07  N9   C8   N5   C4     0.00   0.0  0
 0TO  CONST_08  N9   C1   C2   C4     0.00   0.0  0
 0TO  CONST_09  C15  C1   C2   C4   180.00   0.0  0
 0TO  CONST_10  C10  C3   C2   C4   180.00   0.0  0
 0TO  CONST_11  C1   N9   C8   N5     0.00   0.0  0
 0TO  CONST_12  C1   C2   C4   N5     0.00   0.0  0
 0TO  CONST_13  C3   C2   C4   N5   180.00   0.0  0
 0TO  CONST_14  C2   C4   N5   C8     0.00   0.0  0
 0TO  CONST_15  C2   C1   N9   C8     0.00   0.0  0
 0TO  CONST_16  C15  C1   N9   C8   180.00   0.0  0
 0TO  CONST_17  C3   C2   C1   N9   180.00   0.0  0
 0TO  CONST_18  C12  C15  C1   N9   180.00   0.0  0
 0TO  CONST_19  C12  C15  C1   C2     0.00   0.0  0
 0TO  CONST_20  C12  C10  C3   C2     0.00   0.0  0
 0TO  CONST_21  C10  C3   C2   C1     0.00   0.0  0
 0TO  CONST_22  C10  C12  C15  C1     0.00   0.0  0
 0TO  CONST_23  C15  C1   C2   C3     0.00   0.0  0
 0TO  CONST_24  C15  C12  C10  C3     0.00   0.0  0
 0TO  CONST_25  N6   C7   C18  C20  180.00   0.0  0
 0TO  CONST_26  C7   C18  C20  CL   180.00   0.0  0
 0TO  CONST_27  C19  C21  C20  CL   180.00   0.0  0
 0TO  CONST_28  N6   C7   C17  C19  180.00   0.0  0
 0TO  CONST_29  C8   N5   C4   N6   180.00   0.0  0
 0TO  CONST_30  C1   C2   C4   N6   180.00   0.0  0
 0TO  CONST_31  C3   C2   C4   N6     0.00   0.0  0
 0TO  CONST_32  O11  C10  C3   C2   180.00   0.0  0
 0TO  CONST_33  O13  C12  C15  C1   180.00   0.0  0
 0TO  CONST_34  O13  C12  C10  C3   180.00   0.0  0
 0TO  CONST_35  C15  C12  C10  O11  180.00   0.0  0
 0TO  CONST_36  H2   C18  C20  C21  180.00   0.0  0
 0TO  CONST_37  H4   C17  C19  C21  180.00   0.0  0
 0TO  CONST_38  H3   C19  C21  C20  180.00   0.0  0
 0TO  CONST_39  H1   C21  C20  C18  180.00   0.0  0
 0TO  CONST_40  H6   C8   N5   C4   180.00   0.0  0
 0TO  CONST_41  H7   C3   C2   C4     0.00   0.0  0
 0TO  CONST_42  H11  C15  C1   N9     0.00   0.0  0
 0TO  Var_01    C4   N6   C7   C18   -0.92  30.0  2
 0TO  Var_02    N5   C4   N6   C7    -1.87  30.0  3
 0TO  Var_03    C12  C10  O11  C14  179.90  30.0  2
 0TO  Var_04    H8   C14  O11  C10  179.08  30.0  3
 0TO  Var_05    H12  C16  O13  C12  179.75  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
 0TO  plan-1  C21  0.020
 0TO  plan-1  C20  0.020
 0TO  plan-1  CL   0.020
 0TO  plan-1  C18  0.020
 0TO  plan-1  C19  0.020
 0TO  plan-1  C17  0.020
 0TO  plan-1  C7   0.020
 0TO  plan-1  N6   0.020
 0TO  plan-1  H1   0.020
 0TO  plan-1  H2   0.020
 0TO  plan-1  H3   0.020
 0TO  plan-1  H4   0.020
 0TO  plan-2  N6   0.020
 0TO  plan-2  C4   0.020
 0TO  plan-2  N5   0.020
 0TO  plan-2  C8   0.020
 0TO  plan-2  N9   0.020
 0TO  plan-2  C2   0.020
 0TO  plan-2  C1   0.020
 0TO  plan-2  C3   0.020
 0TO  plan-2  C10  0.020
 0TO  plan-2  O11  0.020
 0TO  plan-2  C12  0.020
 0TO  plan-2  C15  0.020
 0TO  plan-2  O13  0.020
 0TO  plan-2  H6   0.020
 0TO  plan-2  H7   0.020
 0TO  plan-2  H11  0.020

