# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 10:29:37 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 6-(3-chlorophenyl)quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2ccc(cc12)c3cccc(Cl)c3
#
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
 2QV  2QV  6-(3-chlorophenyl)quinazolin-4-amine  ligand  28  18  .  2021-08-04  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2QV
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
 2QV  CL7  CL  CL    0  -0.127   4.4035   1.5355  -1.1167
 2QV  C1   C   CR16  0  -0.245   3.4768  -1.9661   0.5357
 2QV  C2   C   CR16  0  -0.302   2.0918  -1.9633   0.4865
 2QV  C3   C   CR6   0   0.090   1.4028  -0.8767  -0.0536
 2QV  C4   C   CR16  0  -0.271   2.1338   0.2042  -0.5471
 2QV  C5   C   CR6   0  -0.022   3.5168   0.1851  -0.4870
 2QV  C6   C   CR16  0  -0.226   4.2065  -0.8906   0.0496
 2QV  C8   C   CR6   0   0.092  -0.0719  -0.8633  -0.1033
 2QV  C9   C   CR16  0  -0.293  -0.7898  -2.0508  -0.3671
 2QV  C10  C   CR16  0  -0.301  -2.1572  -2.0592  -0.4214
 2QV  C11  C   CR66  0   0.233  -2.8911  -0.8745  -0.2111
 2QV  C12  C   CR66  0   0.003  -2.1832   0.3145   0.0540
 2QV  C13  C   CR16  0  -0.366  -0.7807   0.3006   0.1051
 2QV  C14  C   CR6   0   0.485  -2.9911   1.4882   0.2659
 2QV  N15  N   N     0  -0.469  -4.3109   1.4152   0.2057
 2QV  C16  C   CR16  0   0.038  -4.8553   0.2225  -0.0581
 2QV  N17  N   N     0  -0.464  -4.2484  -0.9120  -0.2693
 2QV  N18  N   NH2   0  -0.820  -2.4462   2.6749   0.5301
 2QV  H2   H   HCR6  0   0.264   1.5446  -2.8053   0.8897
 2QV  H3   H   HCR6  0   0.278   1.6260   1.0479  -0.9955
 2QV  H4   H   HCR6  0   0.282   5.2871  -0.8927   0.0874
 2QV  H5   H   HCR6  0   0.267  -0.2494  -2.9713  -0.5496
 2QV  H6   H   HCR6  0   0.265  -2.6965  -2.9724  -0.6372
 2QV  H7   H   HCR6  0   0.257  -0.2338   1.2069   0.3338
 2QV  H8   H   HCR6  0   0.250  -5.9405   0.2100  -0.0990
 2QV  H9   H   HNH2  0   0.421  -1.4551   2.8311   0.5623
 2QV  H10  H   HNH2  0   0.408  -3.0428   3.4750   0.6576
 2QV  H1   H   HCR6  0   0.272   3.9977  -2.8121   0.9635

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
 2QV  C1   C2   aromatic  1.386  0.020  1.386
 2QV  C1   C6   aromatic  1.388  0.020  1.388
 2QV  C2   C3   aromatic  1.395  0.020  1.395
 2QV  C6   C5   aromatic  1.386  0.020  1.386
 2QV  C9   C10  aromatic  1.369  0.020  1.369
 2QV  C9   C8   aromatic  1.412  0.020  1.412
 2QV  C10  C11  aromatic  1.409  0.020  1.409
 2QV  C3   C8   single    1.476  0.020  1.476
 2QV  C3   C4   aromatic  1.395  0.020  1.395
 2QV  C8   C13  aromatic  1.379  0.020  1.379
 2QV  C5   C4   aromatic  1.384  0.020  1.384
 2QV  C5   CL7  single    1.734  0.020  1.734
 2QV  C11  N17  aromatic  1.359  0.020  1.359
 2QV  C11  C12  aromatic  1.409  0.020  1.409
 2QV  N17  C16  aromatic  1.304  0.020  1.304
 2QV  C13  C12  aromatic  1.403  0.020  1.403
 2QV  C12  C14  aromatic  1.441  0.020  1.441
 2QV  C16  N15  aromatic  1.337  0.020  1.337
 2QV  C14  N15  aromatic  1.323  0.020  1.323
 2QV  C14  N18  single    1.332  0.020  1.332
 2QV  C1   H1   single    0.930  0.020  1.080
 2QV  C2   H2   single    0.930  0.020  1.080
 2QV  C4   H3   single    0.930  0.020  1.080
 2QV  C6   H4   single    0.930  0.020  1.080
 2QV  C9   H5   single    0.930  0.020  1.080
 2QV  C10  H6   single    0.930  0.020  1.080
 2QV  C13  H7   single    0.930  0.020  1.080
 2QV  C16  H8   single    0.930  0.020  1.080
 2QV  N18  H9   single    0.860  0.020  1.020
 2QV  N18  H10  single    0.860  0.020  1.020

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
 2QV  H1   C1   C6   119.44  3.000
 2QV  H1   C1   C2   119.79  3.000
 2QV  C6   C1   C2   120.77  3.000
 2QV  H2   C2   C3   120.03  3.000
 2QV  H2   C2   C1   119.38  3.000
 2QV  C3   C2   C1   120.58  3.000
 2QV  C8   C3   C4   120.31  3.000
 2QV  C4   C3   C2   118.79  3.000
 2QV  C8   C3   C2   120.90  3.000
 2QV  H3   C4   C5   119.84  3.000
 2QV  H3   C4   C3   120.32  3.000
 2QV  C5   C4   C3   119.83  3.000
 2QV  C6   C5   C4   121.64  3.000
 2QV  C4   C5   CL7  118.97  3.000
 2QV  C6   C5   CL7  119.38  3.000
 2QV  H4   C6   C5   120.82  3.000
 2QV  H4   C6   C1   120.79  3.000
 2QV  C5   C6   C1   118.40  3.000
 2QV  C13  C8   C9   118.47  3.000
 2QV  C13  C8   C3   121.09  3.000
 2QV  C9   C8   C3   120.44  3.000
 2QV  H5   C9   C10  119.12  3.000
 2QV  H5   C9   C8   119.51  3.000
 2QV  C10  C9   C8   121.36  3.000
 2QV  H6   C10  C11  118.66  3.000
 2QV  H6   C10  C9   120.73  3.000
 2QV  C11  C10  C9   120.61  3.000
 2QV  N17  C11  C12  122.22  3.000
 2QV  C12  C11  C10  118.41  3.000
 2QV  N17  C11  C10  119.37  3.000
 2QV  C14  C12  C13  124.27  3.000
 2QV  C14  C12  C11  115.69  3.000
 2QV  C13  C12  C11  120.04  3.000
 2QV  H7   C13  C12  120.27  3.000
 2QV  H7   C13  C8   118.61  3.000
 2QV  C12  C13  C8   121.11  3.000
 2QV  N18  C14  N15  117.78  3.000
 2QV  N18  C14  C12  121.70  3.000
 2QV  N15  C14  C12  120.51  3.000
 2QV  C16  N15  C14  117.66  3.000
 2QV  H8   C16  N17  116.68  3.000
 2QV  H8   C16  N15  115.11  3.000
 2QV  N17  C16  N15  128.21  3.000
 2QV  C16  N17  C11  115.71  3.000
 2QV  H10  N18  H9   117.24  3.000
 2QV  H10  N18  C14  119.40  3.000
 2QV  H9   N18  C14  123.28  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
 2QV  CONST_01  C8   C3   C2   C1   180.00  0.0  0
 2QV  CONST_02  C4   C3   C2   C1     0.00  0.0  0
 2QV  CONST_03  C4   C5   C6   C1     0.00  0.0  0
 2QV  CONST_04  C5   C6   C1   C2     0.00  0.0  0
 2QV  CONST_07  C5   C4   C3   C2     0.00  0.0  0
 2QV  CONST_08  C6   C1   C2   C3     0.00  0.0  0
 2QV  CONST_09  C10  C9   C8   C3   180.00  0.0  0
 2QV  CONST_10  C12  C13  C8   C3   180.00  0.0  0
 2QV  CONST_11  C6   C5   C4   C3     0.00  0.0  0
 2QV  CONST_14  C8   C3   C4   C5   180.00  0.0  0
 2QV  CONST_15  C11  C10  C9   C8     0.00  0.0  0
 2QV  CONST_16  C11  C12  C13  C8     0.00  0.0  0
 2QV  CONST_17  C14  C12  C13  C8   180.00  0.0  0
 2QV  CONST_18  N17  C11  C10  C9   180.00  0.0  0
 2QV  CONST_19  C12  C11  C10  C9     0.00  0.0  0
 2QV  CONST_20  C12  C13  C8   C9     0.00  0.0  0
 2QV  CONST_21  C13  C8   C9   C10    0.00  0.0  0
 2QV  CONST_22  C16  N17  C11  C10  180.00  0.0  0
 2QV  CONST_23  C13  C12  C11  C10    0.00  0.0  0
 2QV  CONST_24  C14  C12  C11  C10  180.00  0.0  0
 2QV  CONST_25  N15  C16  N17  C11    0.00  0.0  0
 2QV  CONST_26  N15  C14  C12  C11    0.00  0.0  0
 2QV  CONST_27  C16  N17  C11  C12    0.00  0.0  0
 2QV  CONST_28  C16  N15  C14  C12    0.00  0.0  0
 2QV  CONST_29  N17  C11  C12  C13  180.00  0.0  0
 2QV  CONST_30  N15  C14  C12  C13  180.00  0.0  0
 2QV  CONST_31  N17  C11  C12  C14    0.00  0.0  0
 2QV  CONST_32  N17  C16  N15  C14    0.00  0.0  0
 2QV  CONST_33  C1   C6   C5   CL7  180.00  0.0  0
 2QV  CONST_34  C3   C4   C5   CL7  180.00  0.0  0
 2QV  CONST_35  N18  C14  C12  C11  180.00  0.0  0
 2QV  CONST_36  N18  C14  C12  C13    0.00  0.0  0
 2QV  CONST_37  N18  C14  N15  C16  180.00  0.0  0
 2QV  CONST_38  H4   C6   C1   C2   180.00  0.0  0
 2QV  CONST_39  H3   C4   C3   C2   180.00  0.0  0
 2QV  CONST_40  H1   C1   C2   C3   180.00  0.0  0
 2QV  CONST_41  H5   C9   C8   C3     0.00  0.0  0
 2QV  CONST_42  H7   C13  C8   C3     0.00  0.0  0
 2QV  CONST_43  H2   C2   C3   C4   180.00  0.0  0
 2QV  CONST_44  H6   C10  C9   C8   180.00  0.0  0
 2QV  CONST_45  H8   C16  N17  C11  180.00  0.0  0
 2QV  CONST_46  H9   N18  C14  C12    0.00  0.0  0
 2QV  CONST_47  H10  N18  C14  C12  180.00  0.0  0

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
 2QV  plan-1  CL7  0.020
 2QV  plan-1  C1   0.020
 2QV  plan-1  C2   0.020
 2QV  plan-1  C3   0.020
 2QV  plan-1  C4   0.020
 2QV  plan-1  C5   0.020
 2QV  plan-1  C6   0.020
 2QV  plan-1  C8   0.020
 2QV  plan-1  H2   0.020
 2QV  plan-1  H3   0.020
 2QV  plan-1  H4   0.020
 2QV  plan-1  H1   0.020
 2QV  plan-2  C3   0.020
 2QV  plan-2  C8   0.020
 2QV  plan-2  C9   0.020
 2QV  plan-2  C10  0.020
 2QV  plan-2  C11  0.020
 2QV  plan-2  C12  0.020
 2QV  plan-2  C13  0.020
 2QV  plan-2  C14  0.020
 2QV  plan-2  N15  0.020
 2QV  plan-2  C16  0.020
 2QV  plan-2  N17  0.020
 2QV  plan-2  N18  0.020
 2QV  plan-2  H5   0.020
 2QV  plan-2  H6   0.020
 2QV  plan-2  H7   0.020
 2QV  plan-2  H8   0.020
 2QV  plan-3  C14  0.020
 2QV  plan-3  N18  0.020
 2QV  plan-3  H9   0.020
 2QV  plan-3  H10  0.020

