# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 17:28:36 2022
#   Inital geometry file: a 144 line input string
#   Ligand name: (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4
#
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
 0WM  0WM  (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide  ligand  59  34  .  2022-03-09  2022-03-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0WM
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
 0WM  C1    C   CR16  0   0.053  -2.2369   3.7341   0.5745
 0WM  N2    N   N     0  -0.488  -2.8873   2.5699   0.4451
 0WM  N3    N   N     0  -0.461  -0.9508   3.9264   0.6051
 0WM  C4    C   CR6   0   0.551  -2.1678   1.4750   0.3273
 0WM  C5    C   CR66  0   0.245  -0.1801   2.8141   0.4847
 0WM  C6    C   CR66  0  -0.016  -0.7336   1.5313   0.3301
 0WM  C7    C   CR6   0   0.309   1.4803   0.5585   0.2332
 0WM  C8    C   CR16  0  -0.406   0.1150   0.4137   0.2024
 0WM  C9    C   CR6   0   0.373   2.0369   1.8667   0.3989
 0WM  C10   C   CR16  0  -0.458   1.2201   2.9600   0.5180
 0WM  N11   N   NH1   0  -0.787  -2.7834   0.2743   0.2075
 0WM  C12   C   CR6   0  -0.215  -6.4935   0.3676   0.3038
 0WM  C13   C   CR6   0   0.592  -6.7640  -0.9852   0.2268
 0WM  C14   C   CR16  0  -0.264  -5.1890   0.8382   0.2996
 0WM  C15   C   CR16  0  -0.404  -5.7266  -1.8927   0.1442
 0WM  C16   C   CR6   0   0.374  -4.1338  -0.0703   0.2184
 0WM  C17   C   CR16  0  -0.350  -4.4229  -1.4371   0.1404
 0WM  CL1   CL  CL    0  -0.091  -7.8057   1.4812   0.4076
 0WM  O20   O   O2    0  -0.491   3.3741   1.8937   0.4345
 0WM  C21   C   CH1   0  -0.074   4.0719   3.1316   0.5680
 0WM  C22   C   CH2   0  -0.165   4.1207   3.8950  -0.7479
 0WM  O23   O   O2    0  -0.499   5.1796   3.3265  -1.4970
 0WM  C24   C   CH2   0  -0.151   5.9957   2.5145  -0.6614
 0WM  C25   C   CH2   0  -0.520   5.5378   2.7931   0.7644
 0WM  N26   N   NH1   0  -0.765   2.3948  -0.4825   0.1296
 0WM  C27   C   C     0   0.569   2.1610  -1.7973  -0.1510
 0WM  C28   C   C1    0  -0.438   3.3895  -2.6154  -0.1520
 0WM  O29   O   O     0  -0.472   1.0479  -2.2469  -0.3720
 0WM  C30   C   C1    0  -0.178   3.3585  -3.9207  -0.4231
 0WM  C31   C   CH2   0  -0.370   4.5743  -4.7910  -0.4475
 0WM  N32   N   NT    0  -0.421   4.3417  -6.0544   0.2375
 0WM  C33   C   CH3   0  -0.603   3.5830  -6.9793  -0.5854
 0WM  C34   C   CH3   0  -0.599   5.5999  -6.6476   0.6565
 0WM  H1    H   HCR6  0   0.252  -2.8701   4.6105   0.6666
 0WM  H8    H   HCR6  0   0.275  -0.2782  -0.5819   0.0764
 0WM  H10   H   HCR6  0   0.288   1.6130   3.9598   0.6420
 0WM  HN11  H   HNH1  0   0.426  -2.1736  -0.5216   0.1262
 0WM  H14   H   HCR6  0   0.319  -5.0024   1.8973   0.3613
 0WM  H15   H   HCR6  0   0.295  -5.9370  -2.9523   0.0862
 0WM  H17   H   HCR6  0   0.284  -3.6184  -2.1597   0.0791
 0WM  H21   H   HCH1  0   0.281   3.6519   3.7151   1.3907
 0WM  H22   H   HCH2  0   0.243   3.1929   3.8355  -1.3230
 0WM  H22A  H   HCH2  0   0.227   4.3127   4.9534  -0.5359
 0WM  H24   H   HCH2  0   0.212   5.8639   1.4589  -0.9224
 0WM  H24A  H   HCH2  0   0.230   7.0465   2.7672  -0.8159
 0WM  H25   H   HCH2  0   0.265   6.0461   3.6673   1.1743
 0WM  H25A  H   HCH2  0   0.273   5.6984   1.9600   1.4477
 0WM  HN26  H   HNH1  0   0.412   3.3577  -0.2189   0.2714
 0WM  H28   H   H     0   0.281   4.3303  -2.1273   0.0842
 0WM  H30   H   H     0   0.302   2.4029  -4.3806  -0.6584
 0WM  H31   H   HCH2  0   0.259   4.8795  -4.9421  -1.4966
 0WM  H31A  H   HCH2  0   0.283   5.3975  -4.2686   0.0431
 0WM  H33   H   HCH3  0   0.241   4.0981  -7.2370  -1.5208
 0WM  H33A  H   HCH3  0   0.260   3.4014  -7.8998  -0.0309
 0WM  H33B  H   HCH3  0   0.250   2.6101  -6.5606  -0.8468
 0WM  H34   H   HCH3  0   0.256   6.1186  -5.9656   1.3304
 0WM  H34A  H   HCH3  0   0.260   5.4044  -7.5778   1.1904
 0WM  H34B  H   HCH3  0   0.237   6.2709  -6.8740  -0.1835
 0WM  F18   F   F     0  -0.291  -8.0280  -1.4108   0.2330

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
 0WM  C1   N2    aromatic  1.340  0.020  1.340
 0WM  C1   N3    aromatic  1.301  0.020  1.301
 0WM  C1   H1    single    0.930  0.020  1.080
 0WM  N2   C4    aromatic  1.315  0.020  1.315
 0WM  N3   C5    aromatic  1.359  0.020  1.359
 0WM  C4   N11   single    1.355  0.020  1.355
 0WM  C4   C6    aromatic  1.435  0.020  1.435
 0WM  C5   C6    aromatic  1.406  0.020  1.406
 0WM  C5   C10   aromatic  1.408  0.020  1.408
 0WM  C6   C8    aromatic  1.409  0.020  1.409
 0WM  C8   C7    aromatic  1.373  0.020  1.373
 0WM  C7   C9    aromatic  1.431  0.020  1.431
 0WM  C7   N26   single    1.389  0.020  1.389
 0WM  C8   H8    single    0.930  0.020  1.080
 0WM  C10  C9    aromatic  1.370  0.020  1.370
 0WM  C9   O20   single    1.338  0.020  1.338
 0WM  C10  H10   single    0.930  0.020  1.080
 0WM  N11  C16   single    1.394  0.020  1.394
 0WM  N11  HN11  single    0.860  0.020  1.020
 0WM  C13  C12   aromatic  1.382  0.020  1.382
 0WM  C14  C12   aromatic  1.387  0.020  1.387
 0WM  C12  CL1   single    1.724  0.020  1.724
 0WM  C15  C13   aromatic  1.381  0.020  1.381
 0WM  C13  F18   single    1.334  0.020  1.334
 0WM  C16  C14   aromatic  1.395  0.020  1.395
 0WM  C14  H14   single    0.930  0.020  1.080
 0WM  C17  C15   aromatic  1.381  0.020  1.381
 0WM  C15  H15   single    0.930  0.020  1.080
 0WM  C17  C16   aromatic  1.399  0.020  1.399
 0WM  C17  H17   single    0.930  0.020  1.080
 0WM  O20  C21   single    1.427  0.020  1.427
 0WM  C21  C22   single    1.522  0.020  1.522
 0WM  C21  C25   single    1.517  0.020  1.517
 0WM  C21  H21   single    0.970  0.020  1.090
 0WM  C22  O23   single    1.416  0.020  1.416
 0WM  C22  H22   single    0.970  0.020  1.090
 0WM  C22  H22A  single    0.970  0.020  1.090
 0WM  O23  C24   single    1.423  0.020  1.423
 0WM  C25  C24   single    1.523  0.020  1.523
 0WM  C24  H24   single    0.970  0.020  1.090
 0WM  C24  H24A  single    0.970  0.020  1.090
 0WM  C25  H25   single    0.970  0.020  1.090
 0WM  C25  H25A  single    0.970  0.020  1.090
 0WM  N26  C27   single    1.365  0.020  1.365
 0WM  N26  HN26  single    0.860  0.020  1.020
 0WM  O29  C27   double    1.221  0.020  1.221
 0WM  C27  C28   single    1.476  0.020  1.476
 0WM  C28  C30   double    1.334  0.020  1.334
 0WM  C28  H28   single    0.930  0.020  1.080
 0WM  C30  C31   single    1.495  0.020  1.495
 0WM  C30  H30   single    0.930  0.020  1.080
 0WM  N32  C31   single    1.456  0.020  1.456
 0WM  C31  H31   single    0.970  0.020  1.090
 0WM  C31  H31A  single    0.970  0.020  1.090
 0WM  C33  N32   single    1.452  0.020  1.452
 0WM  C34  N32   single    1.453  0.020  1.453
 0WM  C33  H33   single    0.970  0.020  1.090
 0WM  C33  H33A  single    0.970  0.020  1.090
 0WM  C33  H33B  single    0.970  0.020  1.090
 0WM  C34  H34   single    0.970  0.020  1.090
 0WM  C34  H34A  single    0.970  0.020  1.090
 0WM  C34  H34B  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
 0WM  H1    C1   N3    117.10  3.000
 0WM  H1    C1   N2    115.26  3.000
 0WM  N3    C1   N2    127.64  3.000
 0WM  C4    N2   C1    117.80  3.000
 0WM  C5    N3   C1    115.96  3.000
 0WM  N11   C4   C6    119.28  3.000
 0WM  C6    C4   N2    120.91  3.000
 0WM  N11   C4   N2    119.81  3.000
 0WM  C10   C5   C6    119.26  3.000
 0WM  C10   C5   N3    118.50  3.000
 0WM  C6    C5   N3    122.25  3.000
 0WM  C8    C6   C5    119.78  3.000
 0WM  C8    C6   C4    124.79  3.000
 0WM  C5    C6   C4    115.43  3.000
 0WM  N26   C7   C9    115.94  3.000
 0WM  N26   C7   C8    125.00  3.000
 0WM  C9    C7   C8    119.05  3.000
 0WM  H8    C8   C7    117.57  3.000
 0WM  H8    C8   C6    121.57  3.000
 0WM  C7    C8   C6    120.87  3.000
 0WM  O20   C9   C10   125.27  3.000
 0WM  O20   C9   C7    114.22  3.000
 0WM  C10   C9   C7    120.51  3.000
 0WM  H10   C10  C9    122.09  3.000
 0WM  H10   C10  C5    117.38  3.000
 0WM  C9    C10  C5    120.54  3.000
 0WM  HN11  N11  C16   113.10  3.000
 0WM  HN11  N11  C4    115.65  3.000
 0WM  C16   N11  C4    131.21  3.000
 0WM  CL1   C12  C14   119.80  3.000
 0WM  CL1   C12  C13   119.13  3.000
 0WM  C14   C12  C13   121.07  3.000
 0WM  F18   C13  C15   120.17  3.000
 0WM  F18   C13  C12   119.84  3.000
 0WM  C15   C13  C12   119.98  3.000
 0WM  H14   C14  C16   120.84  3.000
 0WM  H14   C14  C12   119.76  3.000
 0WM  C16   C14  C12   119.39  3.000
 0WM  H15   C15  C17   120.43  3.000
 0WM  H15   C15  C13   120.06  3.000
 0WM  C17   C15  C13   119.52  3.000
 0WM  C17   C16  C14   118.90  3.000
 0WM  C17   C16  N11   116.19  3.000
 0WM  C14   C16  N11   124.92  3.000
 0WM  H17   C17  C16   120.09  3.000
 0WM  H17   C17  C15   118.77  3.000
 0WM  C16   C17  C15   121.14  3.000
 0WM  C21   O20  C9    120.57  3.000
 0WM  H21   C21  C25   113.14  3.000
 0WM  H21   C21  C22   113.29  3.000
 0WM  C25   C21  C22   101.12  3.000
 0WM  H21   C21  O20   110.23  3.000
 0WM  C25   C21  O20   106.92  3.000
 0WM  C22   C21  O20   111.70  3.000
 0WM  H22A  C22  H22   107.63  3.000
 0WM  H22A  C22  O23   111.03  3.000
 0WM  H22   C22  O23   109.54  3.000
 0WM  H22A  C22  C21   108.82  3.000
 0WM  H22   C22  C21   113.60  3.000
 0WM  O23   C22  C21   106.26  3.000
 0WM  C24   O23  C22   110.33  3.000
 0WM  H24A  C24  H24   107.77  3.000
 0WM  H24A  C24  C25   112.30  3.000
 0WM  H24   C24  C25   111.29  3.000
 0WM  H24A  C24  O23   109.69  3.000
 0WM  H24   C24  O23   109.95  3.000
 0WM  C25   C24  O23   105.84  3.000
 0WM  H25A  C25  H25   107.96  3.000
 0WM  H25A  C25  C24   113.76  3.000
 0WM  H25   C25  C24   110.99  3.000
 0WM  H25A  C25  C21   113.22  3.000
 0WM  H25   C25  C21   108.66  3.000
 0WM  C24   C25  C21   102.13  3.000
 0WM  HN26  N26  C27   116.39  3.000
 0WM  HN26  N26  C7    114.97  3.000
 0WM  C27   N26  C7    128.64  3.000
 0WM  O29   C27  C28   123.69  3.000
 0WM  C28   C27  N26   113.05  3.000
 0WM  O29   C27  N26   123.25  3.000
 0WM  H28   C28  C30   120.29  3.000
 0WM  H28   C28  C27   118.16  3.000
 0WM  C30   C28  C27   121.55  3.000
 0WM  H30   C30  C31   117.73  3.000
 0WM  H30   C30  C28   118.61  3.000
 0WM  C31   C30  C28   123.64  3.000
 0WM  H31A  C31  H31   106.53  3.000
 0WM  H31A  C31  N32   108.93  3.000
 0WM  H31   C31  N32   111.89  3.000
 0WM  H31A  C31  C30   109.11  3.000
 0WM  H31   C31  C30   108.67  3.000
 0WM  N32   C31  C30   111.56  3.000
 0WM  C34   N32  C33   110.85  3.000
 0WM  C34   N32  C31   110.59  3.000
 0WM  C33   N32  C31   111.70  3.000
 0WM  H33B  C33  H33A  107.31  3.000
 0WM  H33B  C33  H33   107.70  3.000
 0WM  H33A  C33  H33   108.26  3.000
 0WM  H33B  C33  N32   110.94  3.000
 0WM  H33A  C33  N32   109.68  3.000
 0WM  H33   C33  N32   112.77  3.000
 0WM  H34B  C34  H34A  107.95  3.000
 0WM  H34B  C34  H34   108.12  3.000
 0WM  H34A  C34  H34   108.45  3.000
 0WM  H34B  C34  N32   113.11  3.000
 0WM  H34A  C34  N32   109.53  3.000
 0WM  H34   C34  N32   109.56  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
 0WM  CONST_01  C6    C4   N2   C1      0.00   0.0  0
 0WM  CONST_02  C6    C5   N3   C1      0.00   0.0  0
 0WM  CONST_03  C10   C5   N3   C1    180.00   0.0  0
 0WM  CONST_04  C5    N3   C1   N2      0.00   0.0  0
 0WM  CONST_05  C5    C6   C4   N2      0.00   0.0  0
 0WM  CONST_06  C8    C6   C4   N2    180.00   0.0  0
 0WM  CONST_07  C4    N2   C1   N3      0.00   0.0  0
 0WM  CONST_08  C4    C6   C5   N3      0.00   0.0  0
 0WM  CONST_09  C8    C6   C5   N3    180.00   0.0  0
 0WM  CONST_10  C9    C10  C5   N3    180.00   0.0  0
 0WM  CONST_11  C10   C5   C6   C4    180.00   0.0  0
 0WM  CONST_12  C7    C8   C6   C4    180.00   0.0  0
 0WM  CONST_13  C7    C8   C6   C5      0.00   0.0  0
 0WM  CONST_14  C7    C9   C10  C5      0.00   0.0  0
 0WM  CONST_15  C9    C10  C5   C6      0.00   0.0  0
 0WM  CONST_16  C9    C7   C8   C6      0.00   0.0  0
 0WM  CONST_17  C10   C5   C6   C8      0.00   0.0  0
 0WM  CONST_18  C10   C9   C7   C8      0.00   0.0  0
 0WM  CONST_19  C17   C15  C13  C12     0.00   0.0  0
 0WM  CONST_20  C17   C16  C14  C12     0.00   0.0  0
 0WM  CONST_21  C16   C14  C12  C13     0.00   0.0  0
 0WM  CONST_22  C16   C17  C15  C13     0.00   0.0  0
 0WM  CONST_23  C15   C13  C12  C14     0.00   0.0  0
 0WM  CONST_24  C15   C17  C16  C14     0.00   0.0  0
 0WM  CONST_25  N11   C4   N2   C1    180.00   0.0  0
 0WM  CONST_26  N11   C4   C6   C5    180.00   0.0  0
 0WM  CONST_27  O20   C9   C10  C5    180.00   0.0  0
 0WM  CONST_28  N26   C7   C8   C6    180.00   0.0  0
 0WM  CONST_29  N11   C4   C6   C8      0.00   0.0  0
 0WM  CONST_30  O20   C9   C7   C8    180.00   0.0  0
 0WM  CONST_31  N26   C7   C9   C10   180.00   0.0  0
 0WM  CONST_32  C12   C14  C16  N11   180.00   0.0  0
 0WM  CONST_33  C15   C17  C16  N11   180.00   0.0  0
 0WM  CONST_34  F18   C13  C12  C14   180.00   0.0  0
 0WM  CONST_35  CL1   C12  C13  C15   180.00   0.0  0
 0WM  CONST_36  CL1   C12  C14  C16   180.00   0.0  0
 0WM  CONST_37  F18   C13  C15  C17   180.00   0.0  0
 0WM  CONST_38  H10   C10  C5   N3      0.00   0.0  0
 0WM  CONST_39  H1    C1   N2   C4    180.00   0.0  0
 0WM  CONST_40  H8    C8   C6   C4      0.00   0.0  0
 0WM  CONST_41  H15   C15  C13  C12   180.00   0.0  0
 0WM  CONST_42  H14   C14  C12  C13   180.00   0.0  0
 0WM  CONST_43  H17   C17  C15  C13   180.00   0.0  0
 0WM  CONST_44  C27   N26  C7   C8      0.00   0.0  0
 0WM  CONST_45  C27   N26  C7   C9    180.00   0.0  0
 0WM  CONST_46  HN26  N26  C7   C8    180.00   0.0  0
 0WM  CONST_47  O29   C27  N26  C7      0.00   0.0  0
 0WM  CONST_48  C28   C27  N26  C7    180.00   0.0  0
 0WM  Var_01    O23   C24  C25  C21    29.95  30.0  1
 0WM  Var_02    C25   C24  O23  C22   -10.10  30.0  1
 0WM  Var_03    C16   N11  C4   N2     -2.03  30.0  2
 0WM  Var_04    C14   C16  N11  C4      3.38  30.0  2
 0WM  Var_05    H22   C22  O23  C24  -137.22  30.0  1
 0WM  Var_06    C31   C30  C28  C27   179.51   0.0  2
 0WM  Var_07    C30   C28  C27  N26  -179.12  30.0  2
 0WM  Var_08    N32   C31  C30  C28   135.68  30.0  3
 0WM  Var_09    C33   N32  C31  C30    77.93  30.0  2
 0WM  Var_10    H33   C33  N32  C31    61.02  30.0  3
 0WM  Var_11    H34   C34  N32  C31    59.63  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 0WM  chir_01  C21  O20  C22  C25  positiv

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
 0WM  plan-1  N11   0.020
 0WM  plan-1  C12   0.020
 0WM  plan-1  C13   0.020
 0WM  plan-1  C14   0.020
 0WM  plan-1  C15   0.020
 0WM  plan-1  C16   0.020
 0WM  plan-1  C17   0.020
 0WM  plan-1  CL1   0.020
 0WM  plan-1  H14   0.020
 0WM  plan-1  H15   0.020
 0WM  plan-1  H17   0.020
 0WM  plan-1  F18   0.020
 0WM  plan-2  C1    0.020
 0WM  plan-2  N2    0.020
 0WM  plan-2  N3    0.020
 0WM  plan-2  C4    0.020
 0WM  plan-2  C5    0.020
 0WM  plan-2  C6    0.020
 0WM  plan-2  C7    0.020
 0WM  plan-2  C8    0.020
 0WM  plan-2  C9    0.020
 0WM  plan-2  C10   0.020
 0WM  plan-2  N11   0.020
 0WM  plan-2  O20   0.020
 0WM  plan-2  N26   0.020
 0WM  plan-2  H1    0.020
 0WM  plan-2  H8    0.020
 0WM  plan-2  H10   0.020
 0WM  plan-3  C7    0.020
 0WM  plan-3  N26   0.020
 0WM  plan-3  C27   0.020
 0WM  plan-3  C28   0.020
 0WM  plan-3  O29   0.020
 0WM  plan-3  HN26  0.020
 0WM  plan-4  C27   0.020
 0WM  plan-4  C28   0.020
 0WM  plan-4  C30   0.020
 0WM  plan-4  C31   0.020
 0WM  plan-4  H28   0.020
 0WM  plan-4  H30   0.020

