# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 02:16:50 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 7-methylquinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2c(N)ncnc2c1
#
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
 BBW  BBW  7-methylquinazolin-4-amine  ligand  21  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BBW
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
 BBW  N1  N  NH2   0  -0.799   2.4067  -1.8623  -0.0731
 BBW  C1  C  CR6   0   0.488   1.8288  -0.6562  -0.0275
 BBW  C2  C  CR66  0  -0.030   0.4022  -0.5028  -0.0259
 BBW  C3  C  CR16  0  -0.242  -0.5230  -1.5614  -0.0746
 BBW  N2  N  N     0  -0.465   2.6233   0.3991  -0.0046
 BBW  C4  C  CR16  0   0.056   2.0446   1.6047   0.0319
 BBW  N3  N  N     0  -0.462   0.7735   1.8880   0.0556
 BBW  C5  C  CR66  0   0.270  -0.0709   0.8226   0.0253
 BBW  C6  C  CR16  0  -0.349  -1.4610   1.0535   0.0436
 BBW  C7  C  CR6   0   0.124  -2.3588   0.0156   0.0033
 BBW  C8  C  CH3   0  -0.709  -3.8382   0.2549   0.0135
 BBW  C9  C  CR16  0  -0.274  -1.8674  -1.3062  -0.0602
 BBW  H1  H  HNH2  0   0.390   1.8991  -2.7143   0.0698
 BBW  H2  H  HNH2  0   0.383   3.4056  -1.9200   0.0136
 BBW  H3  H  HCR6  0   0.214  -0.1977  -2.5919  -0.1310
 BBW  H4  H  HCR6  0   0.229   2.7323   2.4444   0.0486
 BBW  H5  H  HCR6  0   0.228  -1.8004   2.0810   0.0917
 BBW  H6  H  HCH3  0   0.242  -4.2866  -0.0300  -0.9401
 BBW  H7  H  HCH3  0   0.238  -4.3274  -0.3385   0.7868
 BBW  H8  H  HCH3  0   0.238  -4.0779   1.3011   0.1942
 BBW  H9  H  HCR6  0   0.229  -2.5672  -2.1315  -0.0974

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
 BBW  N3  C4  aromatic  1.303  0.020  1.303
 BBW  N3  C5  aromatic  1.360  0.020  1.360
 BBW  C4  N2  aromatic  1.338  0.020  1.338
 BBW  C6  C5  aromatic  1.409  0.020  1.409
 BBW  C6  C7  aromatic  1.373  0.020  1.373
 BBW  C8  C7  single    1.499  0.020  1.499
 BBW  C5  C2  aromatic  1.408  0.020  1.408
 BBW  C7  C9  aromatic  1.412  0.020  1.412
 BBW  N2  C1  aromatic  1.321  0.020  1.321
 BBW  C2  C1  aromatic  1.435  0.020  1.435
 BBW  C2  C3  aromatic  1.407  0.020  1.407
 BBW  C1  N1  single    1.338  0.020  1.338
 BBW  C9  C3  aromatic  1.368  0.020  1.368
 BBW  N1  H1  single    0.860  0.020  1.020
 BBW  N1  H2  single    0.860  0.020  1.020
 BBW  C3  H3  single    0.930  0.020  1.080
 BBW  C4  H4  single    0.930  0.020  1.080
 BBW  C6  H5  single    0.930  0.020  1.080
 BBW  C8  H6  single    0.970  0.020  1.090
 BBW  C8  H7  single    0.970  0.020  1.090
 BBW  C8  H8  single    0.970  0.020  1.090
 BBW  C9  H9  single    0.930  0.020  1.080

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
 BBW  H2  N1  H1  116.28  3.000
 BBW  H2  N1  C1  118.57  3.000
 BBW  H1  N1  C1  122.87  3.000
 BBW  N2  C1  C2  120.83  3.000
 BBW  C2  C1  N1  121.72  3.000
 BBW  N2  C1  N1  117.44  3.000
 BBW  C5  C2  C3  119.24  3.000
 BBW  C3  C2  C1  124.99  3.000
 BBW  C5  C2  C1  115.76  3.000
 BBW  H3  C3  C9  118.26  3.000
 BBW  H3  C3  C2  121.37  3.000
 BBW  C9  C3  C2  120.36  3.000
 BBW  C4  N2  C1  117.40  3.000
 BBW  H4  C4  N3  116.73  3.000
 BBW  H4  C4  N2  115.06  3.000
 BBW  N3  C4  N2  128.22  3.000
 BBW  C5  N3  C4  115.80  3.000
 BBW  C6  C5  N3  118.94  3.000
 BBW  C6  C5  C2  119.08  3.000
 BBW  N3  C5  C2  121.98  3.000
 BBW  H5  C6  C7  120.90  3.000
 BBW  H5  C6  C5  117.72  3.000
 BBW  C7  C6  C5  121.39  3.000
 BBW  C9  C7  C8  119.56  3.000
 BBW  C9  C7  C6  118.79  3.000
 BBW  C8  C7  C6  121.64  3.000
 BBW  H8  C8  H7  107.84  3.000
 BBW  H8  C8  H6  107.79  3.000
 BBW  H7  C8  H6  107.05  3.000
 BBW  H8  C8  C7  111.84  3.000
 BBW  H7  C8  C7  111.15  3.000
 BBW  H6  C8  C7  110.97  3.000
 BBW  H9  C9  C7  119.36  3.000
 BBW  H9  C9  C3  119.50  3.000
 BBW  C7  C9  C3  121.14  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
 BBW  CONST_01  N3  C4  N2  C1    0.00   0.0  0
 BBW  CONST_02  N3  C5  C2  C1    0.00   0.0  0
 BBW  CONST_03  C6  C5  C2  C1  180.00   0.0  0
 BBW  CONST_04  C9  C3  C2  C1  180.00   0.0  0
 BBW  CONST_05  C4  N3  C5  C2    0.00   0.0  0
 BBW  CONST_06  C7  C6  C5  C2    0.00   0.0  0
 BBW  CONST_07  C4  N2  C1  C2    0.00   0.0  0
 BBW  CONST_08  C7  C9  C3  C2    0.00   0.0  0
 BBW  CONST_09  N3  C5  C2  C3  180.00   0.0  0
 BBW  CONST_10  C6  C5  C2  C3    0.00   0.0  0
 BBW  CONST_11  N2  C1  C2  C3  180.00   0.0  0
 BBW  CONST_12  C6  C7  C9  C3    0.00   0.0  0
 BBW  CONST_13  C5  N3  C4  N2    0.00   0.0  0
 BBW  CONST_14  C5  C2  C1  N2    0.00   0.0  0
 BBW  CONST_15  C6  C5  N3  C4  180.00   0.0  0
 BBW  CONST_16  C7  C6  C5  N3  180.00   0.0  0
 BBW  CONST_17  C9  C7  C6  C5    0.00   0.0  0
 BBW  CONST_18  C9  C3  C2  C5    0.00   0.0  0
 BBW  CONST_19  C4  N2  C1  N1  180.00   0.0  0
 BBW  CONST_20  C5  C2  C1  N1  180.00   0.0  0
 BBW  CONST_21  C3  C2  C1  N1    0.00   0.0  0
 BBW  CONST_22  C8  C7  C9  C3  180.00   0.0  0
 BBW  CONST_23  C8  C7  C6  C5  180.00   0.0  0
 BBW  CONST_24  H4  C4  N2  C1  180.00   0.0  0
 BBW  CONST_25  H3  C3  C2  C1    0.00   0.0  0
 BBW  CONST_26  H5  C6  C5  C2  180.00   0.0  0
 BBW  CONST_27  H9  C9  C3  C2  180.00   0.0  0
 BBW  CONST_28  H1  N1  C1  C2    0.00   0.0  0
 BBW  CONST_29  H2  N1  C1  C2  180.00   0.0  0
 BBW  Var_01    H6  C8  C7  C6  112.46  30.0  2

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
 BBW  plan-1  N1  0.020
 BBW  plan-1  C1  0.020
 BBW  plan-1  C2  0.020
 BBW  plan-1  C3  0.020
 BBW  plan-1  N2  0.020
 BBW  plan-1  C4  0.020
 BBW  plan-1  N3  0.020
 BBW  plan-1  C5  0.020
 BBW  plan-1  C6  0.020
 BBW  plan-1  C7  0.020
 BBW  plan-1  C8  0.020
 BBW  plan-1  C9  0.020
 BBW  plan-1  H3  0.020
 BBW  plan-1  H4  0.020
 BBW  plan-1  H5  0.020
 BBW  plan-1  H9  0.020
 BBW  plan-2  N1  0.020
 BBW  plan-2  C1  0.020
 BBW  plan-2  H1  0.020
 BBW  plan-2  H2  0.020

