# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 06:37:27 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 6-methylquinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2ncnc(N)c2c1
#
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
 CWS  CWS  6-methylquinazolin-4-amine  ligand  21  12  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CWS
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
 CWS  N1    N  N     0  -0.464  -1.4292  -1.7077   0.0625
 CWS  C2    C  CR16  0   0.034  -2.4969  -0.9617   0.0293
 CWS  N3    N  N     0  -0.471  -2.5701   0.3735  -0.0242
 CWS  C4    C  CR6   0   0.478  -1.4332   1.0497  -0.0444
 CWS  C5    C  CR16  0  -0.357   1.0843   1.0023  -0.0134
 CWS  C6    C  CR6   0   0.100   2.2536   0.2802   0.0215
 CWS  C7    C  CR16  0  -0.277   2.1688  -1.1286   0.0681
 CWS  C8    C  CR16  0  -0.301   0.9619  -1.7746   0.0805
 CWS  C4A   C  CR66  0   0.001  -0.1698   0.3626  -0.0044
 CWS  C8A   C  CR66  0   0.221  -0.2423  -1.0419   0.0457
 CWS  C11   C  CH3   0  -0.721   3.5952   0.9493   0.0092
 CWS  NA4   N  NH2   0  -0.822  -1.5042   2.3810  -0.0985
 CWS  H2    H  HCR6  0   0.246  -3.4535  -1.4760   0.0446
 CWS  HA41  H  HNH2  0   0.405  -2.4051   2.8239  -0.1603
 CWS  HA42  H  HNH2  0   0.418  -0.6949   2.9693  -0.1708
 CWS  H5    H  HCR6  0   0.248   1.1518   2.0835  -0.0451
 CWS  H7    H  HCR6  0   0.259   3.0821  -1.7112   0.0962
 CWS  H111  H  HCH3  0   0.249   4.1779   0.6795   0.8914
 CWS  H112  H  HCH3  0   0.249   4.1776   0.6446  -0.8618
 CWS  H113  H  HCH3  0   0.246   3.5014   2.0340  -0.0128
 CWS  H8    H  HCR6  0   0.259   0.9102  -2.8549   0.1176

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
 CWS  N1   C2    aromatic  1.303  0.020  1.303
 CWS  N1   C8A   aromatic  1.361  0.020  1.361
 CWS  C2   N3    aromatic  1.338  0.020  1.338
 CWS  N3   C4    aromatic  1.323  0.020  1.323
 CWS  C4   C4A   aromatic  1.439  0.020  1.439
 CWS  C4   NA4   single    1.334  0.020  1.334
 CWS  C5   C6    aromatic  1.375  0.020  1.375
 CWS  C5   C4A   aromatic  1.408  0.020  1.408
 CWS  C6   C7    aromatic  1.412  0.020  1.412
 CWS  C6   C11   single    1.499  0.020  1.499
 CWS  C7   C8    aromatic  1.369  0.020  1.369
 CWS  C8   C8A   aromatic  1.410  0.020  1.410
 CWS  C4A  C8A   aromatic  1.407  0.020  1.407
 CWS  C2   H2    single    0.930  0.020  1.080
 CWS  NA4  HA41  single    0.860  0.020  1.020
 CWS  NA4  HA42  single    0.860  0.020  1.020
 CWS  C5   H5    single    0.930  0.020  1.080
 CWS  C7   H7    single    0.930  0.020  1.080
 CWS  C11  H111  single    0.970  0.020  1.090
 CWS  C11  H112  single    0.970  0.020  1.090
 CWS  C11  H113  single    0.970  0.020  1.090
 CWS  C8   H8    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
 CWS  C8A   N1   C2    115.73  3.000
 CWS  H2    C2   N3    115.14  3.000
 CWS  H2    C2   N1    116.76  3.000
 CWS  N3    C2   N1    128.11  3.000
 CWS  C4    N3   C2    117.62  3.000
 CWS  NA4   C4   C4A   121.62  3.000
 CWS  NA4   C4   N3    117.71  3.000
 CWS  C4A   C4   N3    120.67  3.000
 CWS  H5    C5   C4A   120.60  3.000
 CWS  H5    C5   C6    118.15  3.000
 CWS  C4A   C5   C6    121.25  3.000
 CWS  C11   C6   C7    119.95  3.000
 CWS  C11   C6   C5    121.77  3.000
 CWS  C7    C6   C5    118.28  3.000
 CWS  H7    C7   C8    119.28  3.000
 CWS  H7    C7   C6    119.11  3.000
 CWS  C8    C7   C6    121.60  3.000
 CWS  H8    C8   C8A   118.61  3.000
 CWS  H8    C8   C7    120.90  3.000
 CWS  C8A   C8   C7    120.49  3.000
 CWS  C8A   C4A  C5    119.98  3.000
 CWS  C8A   C4A  C4    115.62  3.000
 CWS  C5    C4A  C4    124.40  3.000
 CWS  C4A   C8A  C8    118.39  3.000
 CWS  C4A   C8A  N1    122.25  3.000
 CWS  C8    C8A  N1    119.36  3.000
 CWS  H113  C11  H112  107.94  3.000
 CWS  H113  C11  H111  107.98  3.000
 CWS  H112  C11  H111  106.94  3.000
 CWS  H113  C11  C6    111.57  3.000
 CWS  H112  C11  C6    111.07  3.000
 CWS  H111  C11  C6    111.16  3.000
 CWS  HA42  NA4  HA41  117.38  3.000
 CWS  HA42  NA4  C4    123.04  3.000
 CWS  HA41  NA4  C4    119.31  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
 CWS  CONST_01  C4    N3   C2   N1     0.00   0.0  0
 CWS  CONST_02  C7    C8   C8A  N1   180.00   0.0  0
 CWS  CONST_03  C4    C4A  C8A  N1     0.00   0.0  0
 CWS  CONST_04  C5    C4A  C8A  N1   180.00   0.0  0
 CWS  CONST_05  C8    C8A  N1   C2   180.00   0.0  0
 CWS  CONST_06  C4A   C8A  N1   C2     0.00   0.0  0
 CWS  CONST_07  C4A   C4   N3   C2     0.00   0.0  0
 CWS  CONST_08  C8A   N1   C2   N3     0.00   0.0  0
 CWS  CONST_09  C5    C4A  C4   N3   180.00   0.0  0
 CWS  CONST_10  C8A   C4A  C4   N3     0.00   0.0  0
 CWS  CONST_11  C6    C5   C4A  C4   180.00   0.0  0
 CWS  CONST_12  C8    C8A  C4A  C4   180.00   0.0  0
 CWS  CONST_13  C8    C7   C6   C5     0.00   0.0  0
 CWS  CONST_14  C8    C8A  C4A  C5     0.00   0.0  0
 CWS  CONST_15  C8A   C4A  C5   C6     0.00   0.0  0
 CWS  CONST_16  C8A   C8   C7   C6     0.00   0.0  0
 CWS  CONST_17  C4A   C5   C6   C7     0.00   0.0  0
 CWS  CONST_18  C4A   C8A  C8   C7     0.00   0.0  0
 CWS  CONST_19  NA4   C4   N3   C2   180.00   0.0  0
 CWS  CONST_20  NA4   C4   C4A  C5     0.00   0.0  0
 CWS  CONST_21  C11   C6   C7   C8   180.00   0.0  0
 CWS  CONST_22  C11   C6   C5   C4A  180.00   0.0  0
 CWS  CONST_23  NA4   C4   C4A  C8A  180.00   0.0  0
 CWS  CONST_24  H8    C8   C8A  N1     0.00   0.0  0
 CWS  CONST_25  H2    C2   N3   C4   180.00   0.0  0
 CWS  CONST_26  H5    C5   C4A  C4     0.00   0.0  0
 CWS  CONST_27  H7    C7   C6   C5   180.00   0.0  0
 CWS  CONST_28  HA41  NA4  C4   N3     0.00   0.0  0
 CWS  CONST_29  HA42  NA4  C4   N3   180.00   0.0  0
 CWS  Var_01    H111  C11  C6   C5   121.52  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
 CWS  plan-1  N1    0.020
 CWS  plan-1  C2    0.020
 CWS  plan-1  N3    0.020
 CWS  plan-1  C4    0.020
 CWS  plan-1  C5    0.020
 CWS  plan-1  C6    0.020
 CWS  plan-1  C7    0.020
 CWS  plan-1  C8    0.020
 CWS  plan-1  C4A   0.020
 CWS  plan-1  C8A   0.020
 CWS  plan-1  C11   0.020
 CWS  plan-1  NA4   0.020
 CWS  plan-1  H2    0.020
 CWS  plan-1  H5    0.020
 CWS  plan-1  H7    0.020
 CWS  plan-1  H8    0.020
 CWS  plan-2  C4    0.020
 CWS  plan-2  NA4   0.020
 CWS  plan-2  HA41  0.020
 CWS  plan-2  HA42  0.020

