# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 16:13:45 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: N-(2-methoxyethyl)-4-{[6-(pyridin-4-yl)quinazolin-2-yl]amino}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1
#
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
 32W  32W  N-(2-methoxyethyl)-4-{[6-(pyridin-4-yl)quinazolin-2-yl]amino}benzamide  ligand  51  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_32W
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
 32W  O1    O  O     0  -0.496   -5.8876   2.3101  -1.3803
 32W  C3    C  C     0   0.530   -5.7523   1.3345  -0.6511
 32W  N     N  NH1   0  -0.651   -6.7851   0.7551  -0.0140
 32W  C2    C  CH2   0  -0.304   -8.1483   1.2244  -0.1200
 32W  C1    C  CH2   0  -0.160   -9.1226   0.0796   0.0430
 32W  O     O  O2    0  -0.489   -8.9385  -0.4959   1.3124
 32W  C     C  CH3   0  -0.393   -9.7431  -1.6294   1.5192
 32W  C4    C  CR6   0  -0.056   -4.4143   0.7208  -0.4205
 32W  C22   C  CR16  0  -0.261   -3.2774   1.4939  -0.6344
 32W  C21   C  CR16  0  -0.298   -2.0022   0.9928  -0.4381
 32W  C7    C  CR6   0   0.373   -1.8307  -0.3345  -0.0315
 32W  C6    C  CR16  0  -0.345   -2.9726  -1.1239   0.1624
 32W  C5    C  CR16  0  -0.278   -4.2368  -0.6050  -0.0250
 32W  N1    N  NH1   0  -0.770   -0.6149  -0.9554   0.2034
 32W  C8    C  CR6   0   0.593    0.6754  -0.5302   0.0919
 32W  N3    N  N     0  -0.497    1.5869  -1.4179   0.4245
 32W  C15   C  CR66  0   0.274    2.8743  -1.0444   0.3302
 32W  C10   C  CR66  0   0.006    3.2322   0.2482  -0.1134
 32W  C9    C  CR16  0   0.016    2.1543   1.0979  -0.4345
 32W  N2    N  N     0  -0.456    0.9087   0.7298  -0.3389
 32W  C14   C  CR16  0  -0.301    3.9098  -1.9417   0.6770
 32W  C13   C  CR16  0  -0.285    5.2141  -1.5456   0.5831
 32W  C12   C  CR6   0   0.087    5.5788  -0.2485   0.1350
 32W  C11   C  CR16  0  -0.364    4.5811   0.6316  -0.2098
 32W  C16   C  CR6   0   0.181    6.9980   0.1366   0.0523
 32W  C20   C  CR16  0  -0.381    7.9350  -0.3367   0.9693
 32W  C19   C  CR16  0  -0.060    9.2572   0.0608   0.8537
 32W  N4    N  N     0  -0.407    9.7012   0.8783  -0.0939
 32W  C18   C  CR16  0  -0.060    8.8101   1.3296  -0.9695
 32W  C17   C  CR16  0  -0.380    7.4666   0.9939  -0.9420
 32W  H     H  HNH1  0   0.399   -6.5983   0.0809   0.7108
 32W  H21C  H  HCH2  0   0.242   -8.3536   2.0021   0.6231
 32W  H22C  H  HCH2  0   0.255   -8.2984   1.6701  -1.1020
 32W  H11C  H  HCH2  0   0.218  -10.1456   0.4619  -0.0746
 32W  H12C  H  HCH2  0   0.208   -8.9593  -0.6619  -0.7515
 32W  HC1   H  HCH3  0   0.206   -9.5355  -2.4184   0.7868
 32W  HC2   H  HCH3  0   0.235   -9.5303  -2.0173   2.5145
 32W  HC3   H  HCH3  0   0.206  -10.8112  -1.3890   1.4616
 32W  H22   H  HCR6  0   0.259   -3.3837   2.5228  -0.9521
 32W  H5    H  HCR6  0   0.256   -5.0830  -1.2659   0.1151
 32W  H21   H  HCR6  0   0.290   -1.1489   1.6293  -0.6002
 32W  H6    H  HCR6  0   0.275   -2.8633  -2.1609   0.4571
 32W  H1    H  HNH1  0   0.413   -0.6794  -1.9125   0.5183
 32W  H14   H  HCR6  0   0.270    3.6536  -2.9387   1.0099
 32W  H9    H  HCR6  0   0.284    2.3467   2.1094  -0.7803
 32W  H11   H  HCR6  0   0.271    4.8153   1.6378  -0.5373
 32W  H13   H  HCR6  0   0.270    5.9935  -2.2522   0.8402
 32W  H20   H  HCR6  0   0.270    7.6476  -0.9915   1.7813
 32W  H17   H  HCR6  0   0.270    6.8062   1.3860  -1.7041
 32W  H19   H  HCR6  0   0.267    9.9897  -0.2978   1.5685
 32W  H18   H  HCR6  0   0.266    9.1824   1.9914  -1.7437

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
 32W  O1   C3    double    1.226  0.020  1.226
 32W  C3   N     single    1.345  0.020  1.345
 32W  C3   C4    single    1.490  0.020  1.490
 32W  N    C2    single    1.446  0.020  1.446
 32W  C2   C1    single    1.512  0.020  1.512
 32W  C1   O     single    1.406  0.020  1.406
 32W  O    C     single    1.405  0.020  1.405
 32W  C4   C22   aromatic  1.391  0.020  1.391
 32W  C4   C5    aromatic  1.395  0.020  1.395
 32W  C22  C21   aromatic  1.384  0.020  1.384
 32W  C21  C7    aromatic  1.399  0.020  1.399
 32W  C7   C6    aromatic  1.402  0.020  1.402
 32W  C7   N1    single    1.385  0.020  1.385
 32W  C6   C5    aromatic  1.379  0.020  1.379
 32W  N1   C8    single    1.363  0.020  1.363
 32W  C8   N3    aromatic  1.315  0.020  1.315
 32W  C8   N2    aromatic  1.352  0.020  1.352
 32W  N3   C15   aromatic  1.344  0.020  1.344
 32W  C15  C10   aromatic  1.413  0.020  1.413
 32W  C15  C14   aromatic  1.413  0.020  1.413
 32W  C10  C9    aromatic  1.410  0.020  1.410
 32W  C10  C11   aromatic  1.406  0.020  1.406
 32W  C9   N2    aromatic  1.302  0.020  1.302
 32W  C14  C13   aromatic  1.366  0.020  1.366
 32W  C13  C12   aromatic  1.420  0.020  1.420
 32W  C12  C11   aromatic  1.374  0.020  1.374
 32W  C12  C16   single    1.473  0.020  1.473
 32W  C16  C20   aromatic  1.394  0.020  1.394
 32W  C16  C17   aromatic  1.394  0.020  1.394
 32W  C20  C19   aromatic  1.385  0.020  1.385
 32W  C19  N4    aromatic  1.328  0.020  1.328
 32W  N4   C18   aromatic  1.328  0.020  1.328
 32W  C18  C17   aromatic  1.385  0.020  1.385
 32W  N    H     single    0.860  0.020  1.020
 32W  C2   H21C  single    0.970  0.020  1.090
 32W  C2   H22C  single    0.970  0.020  1.090
 32W  C1   H11C  single    0.970  0.020  1.090
 32W  C1   H12C  single    0.970  0.020  1.090
 32W  C    HC1   single    0.970  0.020  1.090
 32W  C    HC2   single    0.970  0.020  1.090
 32W  C    HC3   single    0.970  0.020  1.090
 32W  C22  H22   single    0.930  0.020  1.080
 32W  C5   H5    single    0.930  0.020  1.080
 32W  C21  H21   single    0.930  0.020  1.080
 32W  C6   H6    single    0.930  0.020  1.080
 32W  N1   H1    single    0.860  0.020  1.020
 32W  C14  H14   single    0.930  0.020  1.080
 32W  C9   H9    single    0.930  0.020  1.080
 32W  C11  H11   single    0.930  0.020  1.080
 32W  C13  H13   single    0.930  0.020  1.080
 32W  C20  H20   single    0.930  0.020  1.080
 32W  C17  H17   single    0.930  0.020  1.080
 32W  C19  H19   single    0.930  0.020  1.080
 32W  C18  H18   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
 32W  C4    C3   N     116.03  3.000
 32W  C4    C3   O1    121.27  3.000
 32W  N     C3   O1    122.69  3.000
 32W  H     N    C2    116.41  3.000
 32W  H     N    C3    119.14  3.000
 32W  C2    N    C3    123.34  3.000
 32W  H22C  C2   H21C  107.19  3.000
 32W  H22C  C2   C1    108.56  3.000
 32W  H21C  C2   C1    110.10  3.000
 32W  H22C  C2   N     109.21  3.000
 32W  H21C  C2   N     110.95  3.000
 32W  C1    C2   N     110.73  3.000
 32W  H12C  C1   H11C  107.20  3.000
 32W  H12C  C1   O     110.92  3.000
 32W  H11C  C1   O     111.17  3.000
 32W  H12C  C1   C2    109.70  3.000
 32W  H11C  C1   C2    108.97  3.000
 32W  O     C1   C2    108.84  3.000
 32W  C     O    C1    112.83  3.000
 32W  HC3   C    HC2   108.45  3.000
 32W  HC3   C    HC1   107.89  3.000
 32W  HC2   C    HC1   108.49  3.000
 32W  HC3   C    O     111.91  3.000
 32W  HC2   C    O     108.05  3.000
 32W  HC1   C    O     111.95  3.000
 32W  C5    C4   C22   117.88  3.000
 32W  C5    C4   C3    123.34  3.000
 32W  C22   C4   C3    118.76  3.000
 32W  H22   C22  C21   118.45  3.000
 32W  H22   C22  C4    119.55  3.000
 32W  C21   C22  C4    122.00  3.000
 32W  H21   C21  C7    120.50  3.000
 32W  H21   C21  C22   119.65  3.000
 32W  C7    C21  C22   119.85  3.000
 32W  N1    C7   C6    116.05  3.000
 32W  N1    C7   C21   125.61  3.000
 32W  C6    C7   C21   118.34  3.000
 32W  H6    C6   C5    119.30  3.000
 32W  H6    C6   C7    119.63  3.000
 32W  C5    C6   C7    121.07  3.000
 32W  H5    C5   C6    117.97  3.000
 32W  H5    C5   C4    121.16  3.000
 32W  C6    C5   C4    120.84  3.000
 32W  H1    N1   C8    112.44  3.000
 32W  H1    N1   C7    114.94  3.000
 32W  C8    N1   C7    132.62  3.000
 32W  N2    C8   N3    126.16  3.000
 32W  N2    C8   N1    118.69  3.000
 32W  N3    C8   N1    115.14  3.000
 32W  C15   N3   C8    117.30  3.000
 32W  C14   C15  C10   118.18  3.000
 32W  C14   C15  N3    120.55  3.000
 32W  C10   C15  N3    121.27  3.000
 32W  C11   C10  C9    123.63  3.000
 32W  C11   C10  C15   120.95  3.000
 32W  C9    C10  C15   115.42  3.000
 32W  H9    C9   N2    117.12  3.000
 32W  H9    C9   C10   119.90  3.000
 32W  N2    C9   C10   122.98  3.000
 32W  C9    N2   C8    116.86  3.000
 32W  H14   C14  C13   120.95  3.000
 32W  H14   C14  C15   119.15  3.000
 32W  C13   C14  C15   119.90  3.000
 32W  H13   C13  C12   119.08  3.000
 32W  H13   C13  C14   118.79  3.000
 32W  C12   C13  C14   122.12  3.000
 32W  C16   C12  C11   121.20  3.000
 32W  C16   C12  C13   120.27  3.000
 32W  C11   C12  C13   118.53  3.000
 32W  H11   C11  C12   120.90  3.000
 32W  H11   C11  C10   118.77  3.000
 32W  C12   C11  C10   120.32  3.000
 32W  C17   C16  C20   116.88  3.000
 32W  C17   C16  C12   121.65  3.000
 32W  C20   C16  C12   121.47  3.000
 32W  H20   C20  C19   119.33  3.000
 32W  H20   C20  C16   121.37  3.000
 32W  C19   C20  C16   119.29  3.000
 32W  H19   C19  N4    116.62  3.000
 32W  H19   C19  C20   119.65  3.000
 32W  N4    C19  C20   123.73  3.000
 32W  C18   N4   C19   117.08  3.000
 32W  H18   C18  C17   119.67  3.000
 32W  H18   C18  N4    116.59  3.000
 32W  C17   C18  N4    123.73  3.000
 32W  H17   C17  C18   119.36  3.000
 32W  H17   C17  C16   121.34  3.000
 32W  C18   C17  C16   119.29  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
 32W  CONST_01  C7   C21  C22  C4     0.00   0.0  0
 32W  CONST_02  C7   C6   C5   C4     0.00   0.0  0
 32W  CONST_03  C6   C5   C4   C22    0.00   0.0  0
 32W  CONST_04  C6   C7   C21  C22    0.00   0.0  0
 32W  CONST_05  C5   C4   C22  C21    0.00   0.0  0
 32W  CONST_06  C5   C6   C7   C21    0.00   0.0  0
 32W  CONST_07  C10  C15  N3   C8     0.00   0.0  0
 32W  CONST_08  C14  C15  N3   C8   180.00   0.0  0
 32W  CONST_09  C10  C9   N2   C8     0.00   0.0  0
 32W  CONST_10  C9   N2   C8   N3     0.00   0.0  0
 32W  CONST_11  C9   C10  C15  N3     0.00   0.0  0
 32W  CONST_12  C11  C10  C15  N3   180.00   0.0  0
 32W  CONST_13  C13  C14  C15  N3   180.00   0.0  0
 32W  CONST_14  N2   C8   N3   C15    0.00   0.0  0
 32W  CONST_15  N2   C9   C10  C15    0.00   0.0  0
 32W  CONST_16  C12  C11  C10  C15    0.00   0.0  0
 32W  CONST_17  C12  C13  C14  C15    0.00   0.0  0
 32W  CONST_18  C13  C14  C15  C10    0.00   0.0  0
 32W  CONST_19  C13  C12  C11  C10    0.00   0.0  0
 32W  CONST_20  C16  C12  C11  C10  180.00   0.0  0
 32W  CONST_21  C14  C15  C10  C9   180.00   0.0  0
 32W  CONST_22  C12  C11  C10  C9   180.00   0.0  0
 32W  CONST_23  C11  C10  C9   N2   180.00   0.0  0
 32W  CONST_24  C11  C10  C15  C14    0.00   0.0  0
 32W  CONST_25  C11  C12  C13  C14    0.00   0.0  0
 32W  CONST_26  C16  C12  C13  C14  180.00   0.0  0
 32W  CONST_29  C19  C20  C16  C12  180.00   0.0  0
 32W  CONST_30  C18  C17  C16  C12  180.00   0.0  0
 32W  CONST_33  N4   C19  C20  C16    0.00   0.0  0
 32W  CONST_34  N4   C18  C17  C16    0.00   0.0  0
 32W  CONST_35  C18  C17  C16  C20    0.00   0.0  0
 32W  CONST_36  C18  N4   C19  C20    0.00   0.0  0
 32W  CONST_37  C17  C16  C20  C19    0.00   0.0  0
 32W  CONST_38  C17  C18  N4   C19    0.00   0.0  0
 32W  CONST_39  C21  C22  C4   C3   180.00   0.0  0
 32W  CONST_40  C6   C5   C4   C3   180.00   0.0  0
 32W  CONST_41  N1   C7   C21  C22  180.00   0.0  0
 32W  CONST_42  N1   C7   C6   C5   180.00   0.0  0
 32W  CONST_43  C15  N3   C8   N1   180.00   0.0  0
 32W  CONST_44  C9   N2   C8   N1   180.00   0.0  0
 32W  CONST_45  H21  C21  C22  C4   180.00   0.0  0
 32W  CONST_46  H6   C6   C5   C4   180.00   0.0  0
 32W  CONST_47  H5   C5   C4   C22  180.00   0.0  0
 32W  CONST_48  H22  C22  C21  C7   180.00   0.0  0
 32W  CONST_49  H9   C9   N2   C8   180.00   0.0  0
 32W  CONST_50  H14  C14  C15  N3     0.00   0.0  0
 32W  CONST_51  H11  C11  C10  C15  180.00   0.0  0
 32W  CONST_52  H13  C13  C14  C15  180.00   0.0  0
 32W  CONST_53  H20  C20  C16  C12    0.00   0.0  0
 32W  CONST_54  H17  C17  C16  C12    0.00   0.0  0
 32W  CONST_55  H19  C19  C20  C16  180.00   0.0  0
 32W  CONST_56  H18  C18  C17  C16  180.00   0.0  0
 32W  CONST_57  C4   C3   N    C2   180.00   0.0  0
 32W  CONST_58  H    N    C3   C4     0.00   0.0  0
 32W  CONST_59  C2   N    C3   O1     0.00   0.0  0
 32W  Var_01    C8   N1   C7   C21   -1.87  30.0  2
 32W  Var_02    N3   C8   N1   C7   179.27  30.0  2
 32W  Var_03    C22  C4   C3   O1    22.28  30.0  2
 32W  Var_04    C1   C2   N    C3   150.15  30.0  3
 32W  Var_05    O    C1   C2   N     60.42  30.0  3
 32W  Var_06    HC1  C    O    C1    59.89  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
 32W  plan-1  C3   0.020
 32W  plan-1  C4   0.020
 32W  plan-1  C22  0.020
 32W  plan-1  C21  0.020
 32W  plan-1  C7   0.020
 32W  plan-1  C6   0.020
 32W  plan-1  C5   0.020
 32W  plan-1  N1   0.020
 32W  plan-1  H22  0.020
 32W  plan-1  H5   0.020
 32W  plan-1  H21  0.020
 32W  plan-1  H6   0.020
 32W  plan-2  C12  0.020
 32W  plan-2  C16  0.020
 32W  plan-2  C20  0.020
 32W  plan-2  C19  0.020
 32W  plan-2  N4   0.020
 32W  plan-2  C18  0.020
 32W  plan-2  C17  0.020
 32W  plan-2  H20  0.020
 32W  plan-2  H17  0.020
 32W  plan-2  H19  0.020
 32W  plan-2  H18  0.020
 32W  plan-3  N1   0.020
 32W  plan-3  C8   0.020
 32W  plan-3  N3   0.020
 32W  plan-3  C15  0.020
 32W  plan-3  C10  0.020
 32W  plan-3  C9   0.020
 32W  plan-3  N2   0.020
 32W  plan-3  C14  0.020
 32W  plan-3  C13  0.020
 32W  plan-3  C12  0.020
 32W  plan-3  C11  0.020
 32W  plan-3  C16  0.020
 32W  plan-3  H14  0.020
 32W  plan-3  H9   0.020
 32W  plan-3  H11  0.020
 32W  plan-3  H13  0.020
 32W  plan-4  O1   0.020
 32W  plan-4  C3   0.020
 32W  plan-4  N    0.020
 32W  plan-4  C2   0.020
 32W  plan-4  C4   0.020
 32W  plan-4  H    0.020

