# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 20:54:46 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: N-[4-(phenylamino)quinazolin-6-yl]prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C=CC(=O)Nc1ccc2ncnc(Nc3ccccc3)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
 RBS  RBS  N-[4-(phenylamino)quinazolin-6-yl]prop-2-enamide  ligand  36  22  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RBS
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
 RBS  O61   O  O     0  -0.468  -1.8669  -1.9385  -2.8985
 RBS  C10   C  C     0   0.521  -0.7001  -2.2889  -2.8583
 RBS  C11   C  C1    0  -0.312  -0.2591  -3.5288  -3.5458
 RBS  C51   C  C2    0  -0.489   0.9642  -3.7601  -4.0109
 RBS  N11   N  NH1   0  -0.756   0.2749  -1.6016  -2.2036
 RBS  C9    C  CR6   0   0.414   0.1475  -0.3993  -1.5049
 RBS  C8    C  CR16  0  -0.437   1.0634  -0.1324  -0.5087
 RBS  C13   C  CR16  0  -0.291  -0.8406   0.5621  -1.8106
 RBS  C17   C  CR16  0  -0.305  -0.8922   1.7380  -1.1128
 RBS  C18   C  CR66  0   0.225   0.0292   2.0263  -0.0888
 RBS  C7    C  CR66  0  -0.006   1.0247   1.0750   0.2056
 RBS  C6    C  CR6   0   0.549   1.9418   1.4459   1.2567
 RBS  N3    N  N     0  -0.483   1.8192   2.5988   1.8745
 RBS  C19   C  CR16  0   0.050   0.8229   3.4159   1.4984
 RBS  N2    N  N     0  -0.453  -0.0652   3.2110   0.5728
 RBS  N1    N  NH1   0  -0.782   2.9304   0.5916   1.5984
 RBS  C5    C  CR6   0   0.373   3.9536   0.6911   2.5454
 RBS  C4    C  CR16  0  -0.307   4.1910   1.7961   3.3648
 RBS  C20   C  CR16  0  -0.367   4.7947  -0.4227   2.6501
 RBS  C21   C  CR16  0  -0.242   5.8455  -0.4345   3.5491
 RBS  C22   C  CR16  0  -0.273   6.0838   0.6646   4.3655
 RBS  C3    C  CR16  0  -0.245   5.2515   1.7684   4.2623
 RBS  H111  H  H     0   0.283  -1.0535  -4.2445  -3.7214
 RBS  H511  H  H     0   0.272   1.1865  -4.6739  -4.5443
 RBS  H512  H  H     0   0.266   1.7835  -3.0599  -3.9038
 RBS  HN11  H  HNH1  0   0.420   1.1604  -2.0712  -2.0898
 RBS  H8    H  HCR6  0   0.271   1.8117  -0.8877  -0.2999
 RBS  H13   H  HCR6  0   0.286  -1.5534   0.3880  -2.6001
 RBS  H17   H  HCR6  0   0.269  -1.6462   2.4774  -1.3487
 RBS  H19   H  HCR6  0   0.252   0.7675   4.3547   2.0399
 RBS  HN1   H  HNH1  0   0.432   2.9506  -0.2771   1.0905
 RBS  H4    H  HCR6  0   0.288   3.5590   2.6656   3.3053
 RBS  H20   H  HCR6  0   0.270   4.6204  -1.2869   2.0189
 RBS  H21   H  HCR6  0   0.260   6.4795  -1.3093   3.6105
 RBS  H22   H  HCR6  0   0.256   6.9057   0.6586   5.0685
 RBS  H3    H  HCR6  0   0.257   5.4225   2.6340   4.8896

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
 RBS  O61  C10   double    1.219  0.020  1.219
 RBS  C10  C11   single    1.485  0.020  1.485
 RBS  C10  N11   single    1.361  0.020  1.361
 RBS  C11  C51   double    1.329  0.020  1.329
 RBS  C11  H111  single    0.930  0.020  1.080
 RBS  C51  H511  single    0.930  0.020  1.080
 RBS  C51  H512  single    0.930  0.020  1.080
 RBS  N11  C9    single    1.396  0.020  1.396
 RBS  N11  HN11  single    0.860  0.020  1.020
 RBS  C9   C13   aromatic  1.412  0.020  1.412
 RBS  C9   C8    aromatic  1.379  0.020  1.379
 RBS  C8   C7    aromatic  1.403  0.020  1.403
 RBS  C8   H8    single    0.930  0.020  1.080
 RBS  C13  C17   aromatic  1.368  0.020  1.368
 RBS  C13  H13   single    0.930  0.020  1.080
 RBS  C17  C18   aromatic  1.407  0.020  1.407
 RBS  C17  H17   single    0.930  0.020  1.080
 RBS  C18  C7    aromatic  1.408  0.020  1.408
 RBS  C18  N2    aromatic  1.360  0.020  1.360
 RBS  C7   C6    aromatic  1.443  0.020  1.443
 RBS  C6   N1    single    1.350  0.020  1.350
 RBS  C6   N3    aromatic  1.314  0.020  1.314
 RBS  N3   C19   aromatic  1.342  0.020  1.342
 RBS  C19  N2    aromatic  1.299  0.020  1.299
 RBS  C19  H19   single    0.930  0.020  1.080
 RBS  N1   C5    single    1.398  0.020  1.398
 RBS  N1   HN1   single    0.860  0.020  1.020
 RBS  C5   C20   aromatic  1.400  0.020  1.400
 RBS  C5   C4    aromatic  1.396  0.020  1.396
 RBS  C4   C3    aromatic  1.390  0.020  1.390
 RBS  C4   H4    single    0.930  0.020  1.080
 RBS  C20  C21   aromatic  1.383  0.020  1.383
 RBS  C20  H20   single    0.930  0.020  1.080
 RBS  C21  C22   aromatic  1.390  0.020  1.390
 RBS  C21  H21   single    0.930  0.020  1.080
 RBS  C22  C3    aromatic  1.386  0.020  1.386
 RBS  C22  H22   single    0.930  0.020  1.080
 RBS  C3   H3    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
 RBS  N11   C10  C11   115.58  3.000
 RBS  N11   C10  O61   123.82  3.000
 RBS  C11   C10  O61   120.60  3.000
 RBS  H111  C11  C51   120.21  3.000
 RBS  H111  C11  C10   114.13  3.000
 RBS  C51   C11  C10   125.50  3.000
 RBS  H512  C51  H511  116.08  3.000
 RBS  H512  C51  C11   123.31  3.000
 RBS  H511  C51  C11   120.59  3.000
 RBS  HN11  N11  C9    115.12  3.000
 RBS  HN11  N11  C10   116.61  3.000
 RBS  C9    N11  C10   127.61  3.000
 RBS  C13   C9   C8    119.29  3.000
 RBS  C8    C9   N11   117.87  3.000
 RBS  C13   C9   N11   122.80  3.000
 RBS  H8    C8   C7    121.38  3.000
 RBS  H8    C8   C9    117.57  3.000
 RBS  C7    C8   C9    121.05  3.000
 RBS  H13   C13  C17   119.17  3.000
 RBS  H13   C13  C9    120.75  3.000
 RBS  C17   C13  C9    120.07  3.000
 RBS  H17   C17  C18   118.34  3.000
 RBS  H17   C17  C13   120.16  3.000
 RBS  C18   C17  C13   121.49  3.000
 RBS  N2    C18  C7    122.40  3.000
 RBS  N2    C18  C17   119.14  3.000
 RBS  C7    C18  C17   118.46  3.000
 RBS  C6    C7   C18   115.33  3.000
 RBS  C6    C7   C8    125.04  3.000
 RBS  C18   C7   C8    119.63  3.000
 RBS  N1    C6   N3    120.30  3.000
 RBS  N3    C6   C7    120.57  3.000
 RBS  N1    C6   C7    119.13  3.000
 RBS  C19   N3   C6    118.15  3.000
 RBS  H19   C19  N2    117.20  3.000
 RBS  H19   C19  N3    115.13  3.000
 RBS  N2    C19  N3    127.67  3.000
 RBS  C19   N2   C18   115.88  3.000
 RBS  HN1   N1   C5    112.87  3.000
 RBS  HN1   N1   C6    115.66  3.000
 RBS  C5    N1   C6    131.47  3.000
 RBS  C20   C5   C4    118.94  3.000
 RBS  C4    C5   N1    125.35  3.000
 RBS  C20   C5   N1    115.72  3.000
 RBS  H4    C4   C3    119.98  3.000
 RBS  H4    C4   C5    120.47  3.000
 RBS  C3    C4   C5    119.54  3.000
 RBS  H20   C20  C21   119.59  3.000
 RBS  H20   C20  C5    119.61  3.000
 RBS  C21   C20  C5    120.80  3.000
 RBS  H21   C21  C22   120.37  3.000
 RBS  H21   C21  C20   119.27  3.000
 RBS  C22   C21  C20   120.36  3.000
 RBS  H22   C22  C3    120.61  3.000
 RBS  H22   C22  C21   120.51  3.000
 RBS  C3    C22  C21   118.88  3.000
 RBS  H3    C3   C22   119.91  3.000
 RBS  H3    C3   C4    118.62  3.000
 RBS  C22   C3   C4    121.48  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
 RBS  CONST_01  C18   C17  C13  C9      0.00   0.0  0
 RBS  CONST_02  C18   C7   C8   C9      0.00   0.0  0
 RBS  CONST_03  C6    C7   C8   C9    180.00   0.0  0
 RBS  CONST_04  C17   C13  C9   C8      0.00   0.0  0
 RBS  CONST_05  C17   C18  C7   C8      0.00   0.0  0
 RBS  CONST_06  N2    C18  C7   C8    180.00   0.0  0
 RBS  CONST_07  N3    C6   C7   C8    180.00   0.0  0
 RBS  CONST_08  C7    C8   C9   C13     0.00   0.0  0
 RBS  CONST_09  C7    C18  C17  C13     0.00   0.0  0
 RBS  CONST_10  N2    C18  C17  C13   180.00   0.0  0
 RBS  CONST_11  C6    C7   C18  C17   180.00   0.0  0
 RBS  CONST_12  C19   N2   C18  C17   180.00   0.0  0
 RBS  CONST_13  N3    C6   C7   C18     0.00   0.0  0
 RBS  CONST_14  N3    C19  N2   C18     0.00   0.0  0
 RBS  CONST_15  C19   N2   C18  C7      0.00   0.0  0
 RBS  CONST_16  C19   N3   C6   C7      0.00   0.0  0
 RBS  CONST_17  N2    C18  C7   C6      0.00   0.0  0
 RBS  CONST_18  N2    C19  N3   C6      0.00   0.0  0
 RBS  CONST_19  C22   C21  C20  C5      0.00   0.0  0
 RBS  CONST_20  C22   C3   C4   C5      0.00   0.0  0
 RBS  CONST_21  C21   C20  C5   C4      0.00   0.0  0
 RBS  CONST_22  C21   C22  C3   C4      0.00   0.0  0
 RBS  CONST_23  C3    C4   C5   C20     0.00   0.0  0
 RBS  CONST_24  C3    C22  C21  C20     0.00   0.0  0
 RBS  CONST_25  C17   C13  C9   N11   180.00   0.0  0
 RBS  CONST_26  C7    C8   C9   N11   180.00   0.0  0
 RBS  CONST_27  N1    C6   C7   C8      0.00   0.0  0
 RBS  CONST_28  N1    C6   C7   C18   180.00   0.0  0
 RBS  CONST_29  N1    C6   N3   C19   180.00   0.0  0
 RBS  CONST_30  C21   C20  C5   N1    180.00   0.0  0
 RBS  CONST_31  C3    C4   C5   N1    180.00   0.0  0
 RBS  CONST_32  H17   C17  C13  C9    180.00   0.0  0
 RBS  CONST_33  H13   C13  C9   C8    180.00   0.0  0
 RBS  CONST_34  H8    C8   C9   C13   180.00   0.0  0
 RBS  CONST_35  H19   C19  N2   C18   180.00   0.0  0
 RBS  CONST_36  H21   C21  C20  C5    180.00   0.0  0
 RBS  CONST_37  H3    C3   C4   C5    180.00   0.0  0
 RBS  CONST_38  H20   C20  C5   C4    180.00   0.0  0
 RBS  CONST_39  H22   C22  C3   C4    180.00   0.0  0
 RBS  CONST_40  H4    C4   C5   C20   180.00   0.0  0
 RBS  CONST_44  C9    N11  C10  O61     0.00   0.0  0
 RBS  CONST_45  C9    N11  C10  C11   180.00   0.0  0
 RBS  Var_01    C5    N1   C6   C7    178.98  30.0  2
 RBS  Var_02    C20   C5   N1   C6    178.52  30.0  2
 RBS  Var_03    C51   C11  C10  O61   152.92  30.0  2
 RBS  Var_04    H511  C51  C11  C10  -176.91   0.0  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
 RBS  plan-1  N1    0.020
 RBS  plan-1  C5    0.020
 RBS  plan-1  C4    0.020
 RBS  plan-1  C20   0.020
 RBS  plan-1  C21   0.020
 RBS  plan-1  C22   0.020
 RBS  plan-1  C3    0.020
 RBS  plan-1  H4    0.020
 RBS  plan-1  H20   0.020
 RBS  plan-1  H21   0.020
 RBS  plan-1  H22   0.020
 RBS  plan-1  H3    0.020
 RBS  plan-2  N11   0.020
 RBS  plan-2  C9    0.020
 RBS  plan-2  C8    0.020
 RBS  plan-2  C13   0.020
 RBS  plan-2  C17   0.020
 RBS  plan-2  C18   0.020
 RBS  plan-2  C7    0.020
 RBS  plan-2  C6    0.020
 RBS  plan-2  N3    0.020
 RBS  plan-2  C19   0.020
 RBS  plan-2  N2    0.020
 RBS  plan-2  N1    0.020
 RBS  plan-2  H8    0.020
 RBS  plan-2  H13   0.020
 RBS  plan-2  H17   0.020
 RBS  plan-2  H19   0.020
 RBS  plan-3  O61   0.020
 RBS  plan-3  C10   0.020
 RBS  plan-3  C11   0.020
 RBS  plan-3  N11   0.020
 RBS  plan-3  C9    0.020
 RBS  plan-3  HN11  0.020
 RBS  plan-4  C10   0.020
 RBS  plan-4  C11   0.020
 RBS  plan-4  C51   0.020
 RBS  plan-4  H111  0.020
 RBS  plan-4  H511  0.020
 RBS  plan-4  H512  0.020

