# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 02:27:10 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 6-(4-methylphenyl)quinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)c2ccc3nc(N)nc(N)c3c2
#
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
 D64  D64  6-(4-methylphenyl)quinazoline-2,4-diamine  ligand  33  19  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D64
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
 D64  C1    C  CR66  0   0.245   9.8709  -13.9455  13.8751
 D64  C2    C  CR66  0  -0.018   8.7075  -13.7384  14.6451
 D64  C3    C  CR6   0   0.483   8.6423  -12.4676  15.3257
 D64  N4    N  N     0  -0.510   9.6131  -11.5875  15.2161
 D64  C5    C  CR6   0   0.520  10.6755  -11.9089  14.4489
 D64  N6    N  N     0  -0.527  10.8576  -13.0282  13.7785
 D64  N7    N  NH2   0  -0.826   7.5899  -12.1397  16.0801
 D64  C8    C  CR16  0  -0.316   9.9888  -15.1697  13.1814
 D64  C9    C  CR16  0  -0.301   9.0016  -16.1158  13.2537
 D64  C12   C  CR6   0   0.086   7.8310  -15.9124  14.0176
 D64  C13   C  CR16  0  -0.375   7.7073  -14.7193  14.7004
 D64  N14   N  NH2   0  -0.823  11.6560  -10.9811  14.4057
 D64  C26   C  CR16  0  -0.280   5.4845  -18.6948  13.0127
 D64  C27   C  CR6   0   0.083   4.7360  -18.9005  14.1704
 D64  C22   C  CR16  0  -0.285   5.0273  -18.1085  15.2782
 D64  C23   C  CR16  0  -0.303   6.0292  -17.1509  15.2341
 D64  CAP   C  CR6   0   0.081   6.7767  -16.9427  14.0741
 D64  C25   C  CR16  0  -0.303   6.4844  -17.7368  12.9631
 D64  H8    H  HCR6  0   0.254  10.8810  -15.3487  12.5949
 D64  H13   H  HCR6  0   0.247   6.8022  -14.5406  15.2680
 D64  H7N1  H  HNH2  0   0.417   6.8487  -12.7831  16.2889
 D64  H7N2  H  HNH2  0   0.404   7.5963  -11.2670  16.5805
 D64  H141  H  HNH2  0   0.390  12.3783  -11.0792  13.7140
 D64  H142  H  HNH2  0   0.391  11.4579  -10.0516  14.7318
 D64  H9    H  HCR6  0   0.257   9.1328  -17.0510  12.7229
 D64  H22   H  HCR6  0   0.248   4.4664  -18.2436  16.1958
 D64  H23   H  HCR6  0   0.250   6.2403  -16.5704  16.1242
 D64  H25   H  HCR6  0   0.250   7.0271  -17.5931  12.0366
 D64  H26   H  HCR6  0   0.247   5.2752  -19.2867  12.1290
 D64  HAC1  H  HCH3  0   0.244   2.9442  -19.7545  15.0090
 D64  HAC2  H  HCH3  0   0.244   3.1349  -20.0290  13.2768
 D64  HAC3  H  HCH3  0   0.248   4.1028  -20.9391  14.4240
 D64  CAC   C  CH3   0  -0.721   3.6711  -19.9564  14.2231

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
 D64  C1   C2    aromatic  1.410  0.020  1.410
 D64  C1   N6    aromatic  1.351  0.020  1.351
 D64  C1   C8    aromatic  1.412  0.020  1.412
 D64  C2   C3    aromatic  1.443  0.020  1.443
 D64  C2   C13   aromatic  1.402  0.020  1.402
 D64  C3   N4    aromatic  1.315  0.020  1.315
 D64  C3   N7    single    1.336  0.020  1.336
 D64  N4   C5    aromatic  1.349  0.020  1.349
 D64  C5   N6    aromatic  1.317  0.020  1.317
 D64  C5   N14   single    1.351  0.020  1.351
 D64  C8   C9    aromatic  1.369  0.020  1.369
 D64  C9   C12   aromatic  1.413  0.020  1.413
 D64  C12  C13   aromatic  1.380  0.020  1.380
 D64  C12  CAP   single    1.475  0.020  1.475
 D64  C22  C23   aromatic  1.387  0.020  1.387
 D64  C22  C27   aromatic  1.393  0.020  1.393
 D64  C23  CAP   aromatic  1.396  0.020  1.396
 D64  C25  C26   aromatic  1.386  0.020  1.386
 D64  C25  CAP   aromatic  1.397  0.020  1.397
 D64  C26  C27   aromatic  1.394  0.020  1.394
 D64  C27  CAC   single    1.501  0.020  1.501
 D64  C8   H8    single    0.930  0.020  1.080
 D64  C13  H13   single    0.930  0.020  1.080
 D64  N7   H7N1  single    0.860  0.020  1.020
 D64  N7   H7N2  single    0.860  0.020  1.020
 D64  N14  H141  single    0.890  0.020  1.040
 D64  N14  H142  single    0.890  0.020  1.040
 D64  C9   H9    single    0.930  0.020  1.080
 D64  C22  H22   single    0.930  0.020  1.080
 D64  C23  H23   single    0.930  0.020  1.080
 D64  C25  H25   single    0.930  0.020  1.080
 D64  C26  H26   single    0.930  0.020  1.080
 D64  CAC  HAC1  single    0.970  0.020  1.090
 D64  CAC  HAC2  single    0.970  0.020  1.090
 D64  CAC  HAC3  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
 D64  C8    C1   N6    119.52  3.000
 D64  C8    C1   C2    117.67  3.000
 D64  N6    C1   C2    122.81  3.000
 D64  C13   C2   C3    124.42  3.000
 D64  C13   C2   C1    120.48  3.000
 D64  C3    C2   C1    115.09  3.000
 D64  N7    C3   N4    117.67  3.000
 D64  N7    C3   C2    121.21  3.000
 D64  N4    C3   C2    121.12  3.000
 D64  C5    N4   C3    117.99  3.000
 D64  N14   C5   N6    117.84  3.000
 D64  N14   C5   N4    115.23  3.000
 D64  N6    C5   N4    126.91  3.000
 D64  C5    N6   C1    116.08  3.000
 D64  H7N2  N7   H7N1  117.23  3.000
 D64  H7N2  N7   C3    119.27  3.000
 D64  H7N1  N7   C3    122.82  3.000
 D64  H8    C8   C9    120.56  3.000
 D64  H8    C8   C1    118.58  3.000
 D64  C9    C8   C1    120.86  3.000
 D64  H9    C9   C12   119.32  3.000
 D64  H9    C9   C8    118.90  3.000
 D64  C12   C9   C8    121.77  3.000
 D64  CAP   C12  C13   121.38  3.000
 D64  CAP   C12  C9    120.83  3.000
 D64  C13   C12  C9    117.79  3.000
 D64  H13   C13  C12   118.46  3.000
 D64  H13   C13  C2    120.10  3.000
 D64  C12   C13  C2    121.42  3.000
 D64  H142  N14  H141  117.09  3.000
 D64  H142  N14  C5    118.82  3.000
 D64  H141  N14  C5    118.48  3.000
 D64  H26   C26  C25   119.18  3.000
 D64  H26   C26  C27   119.53  3.000
 D64  C25   C26  C27   121.28  3.000
 D64  CAC   C27  C22   121.38  3.000
 D64  CAC   C27  C26   120.94  3.000
 D64  C22   C27  C26   117.68  3.000
 D64  H22   C22  C23   119.14  3.000
 D64  H22   C22  C27   119.62  3.000
 D64  C23   C22  C27   121.24  3.000
 D64  H23   C23  CAP   119.91  3.000
 D64  H23   C23  C22   118.99  3.000
 D64  CAP   C23  C22   121.09  3.000
 D64  C25   CAP  C23   117.67  3.000
 D64  C25   CAP  C12   121.08  3.000
 D64  C23   CAP  C12   121.25  3.000
 D64  H25   C25  CAP   120.01  3.000
 D64  H25   C25  C26   118.93  3.000
 D64  CAP   C25  C26   121.05  3.000
 D64  HAC3  CAC  HAC2  107.11  3.000
 D64  HAC3  CAC  HAC1  107.32  3.000
 D64  HAC2  CAC  HAC1  108.08  3.000
 D64  HAC3  CAC  C27   111.05  3.000
 D64  HAC2  CAC  C27   111.44  3.000
 D64  HAC1  CAC  C27   111.62  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
 D64  CONST_01  N4    C3   C2   C1      0.00   0.0  0
 D64  CONST_02  C12   C13  C2   C1      0.00   0.0  0
 D64  CONST_03  N4    C5   N6   C1      0.00   0.0  0
 D64  CONST_04  C12   C9   C8   C1      0.00   0.0  0
 D64  CONST_05  C5    N6   C1   C2      0.00   0.0  0
 D64  CONST_06  C9    C8   C1   C2      0.00   0.0  0
 D64  CONST_07  C5    N4   C3   C2      0.00   0.0  0
 D64  CONST_08  C9    C12  C13  C2      0.00   0.0  0
 D64  CONST_09  CAP   C12  C13  C2    180.00   0.0  0
 D64  CONST_10  N6    C1   C2   C3      0.00   0.0  0
 D64  CONST_11  C8    C1   C2   C3    180.00   0.0  0
 D64  CONST_12  C12   C13  C2   C3    180.00   0.0  0
 D64  CONST_13  N6    C5   N4   C3      0.00   0.0  0
 D64  CONST_14  C13   C2   C3   N4    180.00   0.0  0
 D64  CONST_15  C8    C1   N6   C5    180.00   0.0  0
 D64  CONST_16  C13   C2   C1   N6    180.00   0.0  0
 D64  CONST_17  C9    C8   C1   N6    180.00   0.0  0
 D64  CONST_18  C13   C2   C1   C8      0.00   0.0  0
 D64  CONST_19  C13   C12  C9   C8      0.00   0.0  0
 D64  CONST_20  CAP   C12  C9   C8    180.00   0.0  0
 D64  CONST_23  C22   C23  CAP  C12   180.00   0.0  0
 D64  CONST_24  C26   C25  CAP  C12   180.00   0.0  0
 D64  CONST_27  C23   CAP  C25  C26     0.00   0.0  0
 D64  CONST_28  C23   C22  C27  C26     0.00   0.0  0
 D64  CONST_29  CAP   C23  C22  C27     0.00   0.0  0
 D64  CONST_30  CAP   C25  C26  C27     0.00   0.0  0
 D64  CONST_31  C25   CAP  C23  C22     0.00   0.0  0
 D64  CONST_32  C25   C26  C27  C22     0.00   0.0  0
 D64  CONST_33  N7    C3   C2   C1    180.00   0.0  0
 D64  CONST_34  N14   C5   N6   C1    180.00   0.0  0
 D64  CONST_35  N14   C5   N4   C3    180.00   0.0  0
 D64  CONST_36  N7    C3   N4   C5    180.00   0.0  0
 D64  CONST_37  C13   C2   C3   N7      0.00   0.0  0
 D64  CONST_38  CAC   C27  C22  C23   180.00   0.0  0
 D64  CONST_39  CAC   C27  C26  C25   180.00   0.0  0
 D64  CONST_40  H13   C13  C2   C1    180.00   0.0  0
 D64  CONST_41  H9    C9   C8   C1    180.00   0.0  0
 D64  CONST_42  H8    C8   C1   C2    180.00   0.0  0
 D64  CONST_43  H23   C23  CAP  C12     0.00   0.0  0
 D64  CONST_44  H25   C25  CAP  C12     0.00   0.0  0
 D64  CONST_45  H22   C22  C27  C26   180.00   0.0  0
 D64  CONST_46  H26   C26  C27  C22   180.00   0.0  0
 D64  CONST_47  H7N1  N7   C3   C2      0.00   0.0  0
 D64  CONST_48  H7N2  N7   C3   C2    180.00   0.0  0
 D64  CONST_49  H141  N14  C5   N4    180.00   0.0  0
 D64  Var_01    HAC1  CAC  C27  C26  -158.27  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
 D64  plan-1  C12   0.020
 D64  plan-1  C26   0.020
 D64  plan-1  C27   0.020
 D64  plan-1  C22   0.020
 D64  plan-1  C23   0.020
 D64  plan-1  CAP   0.020
 D64  plan-1  C25   0.020
 D64  plan-1  H22   0.020
 D64  plan-1  H23   0.020
 D64  plan-1  H25   0.020
 D64  plan-1  H26   0.020
 D64  plan-1  CAC   0.020
 D64  plan-2  C1    0.020
 D64  plan-2  C2    0.020
 D64  plan-2  C3    0.020
 D64  plan-2  N4    0.020
 D64  plan-2  C5    0.020
 D64  plan-2  N6    0.020
 D64  plan-2  N7    0.020
 D64  plan-2  C8    0.020
 D64  plan-2  C9    0.020
 D64  plan-2  C12   0.020
 D64  plan-2  C13   0.020
 D64  plan-2  N14   0.020
 D64  plan-2  CAP   0.020
 D64  plan-2  H8    0.020
 D64  plan-2  H13   0.020
 D64  plan-2  H9    0.020
 D64  plan-3  C3    0.020
 D64  plan-3  N7    0.020
 D64  plan-3  H7N1  0.020
 D64  plan-3  H7N2  0.020
 D64  plan-4  C5    0.020
 D64  plan-4  N14   0.020
 D64  plan-4  H141  0.020
 D64  plan-4  H142  0.020

