# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 23:52:09 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)nc(Cl)nc3c2
#
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
 1B3  1B3  N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide  ligand  47  29  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1B3
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
 1B3  CL2  CL  CL    0  -0.115  -6.9108   1.2158  -2.3272
 1B3  C25  C   CR6   0   0.269  -5.7753   0.9716  -1.0325
 1B3  N24  N   N     0  -0.445  -4.6893   0.3494  -1.3471
 1B3  N26  N   N     0  -0.449  -6.1730   1.4618   0.1319
 1B3  C27  C   CR6   0   0.507  -5.3460   1.3061   1.1575
 1B3  N28  N   NH2   0  -0.814  -5.7261   1.7884   2.3338
 1B3  C21  C   CR66  0  -0.024  -4.0828   0.6380   0.9805
 1B3  C22  C   CR66  0   0.286  -3.8116   0.1714  -0.3189
 1B3  C23  C   CR16  0  -0.384  -2.5989  -0.4903  -0.5725
 1B3  C20  C   CR16  0  -0.276  -3.1363   0.4361   1.9973
 1B3  C19  C   CR16  0  -0.305  -1.9571  -0.2094   1.7295
 1B3  C18  C   CR6   0   0.100  -1.6757  -0.6855   0.4318
 1B3  C16  C   CR6   0   0.100  -0.4073  -1.3871   0.1525
 1B3  C17  C   CR16  0  -0.277   0.7805  -0.9669   0.7479
 1B3  C15  C   CR16  0  -0.281  -0.3746  -2.4771  -0.7168
 1B3  C14  C   CR16  0  -0.231   0.8125  -3.1389  -0.9913
 1B3  C13  C   CR16  0  -0.235   1.9955  -2.7237  -0.4040
 1B3  C12  C   CR6   0  -0.186   1.9584  -1.6351   0.4578
 1B3  S9   S   S     0   1.398   3.4734  -1.1024   1.1949
 1B3  O10  O   OS    0  -0.620   3.1832  -0.2353   2.3154
 1B3  O11  O   OS    0  -0.639   4.3391  -2.2530   1.3679
 1B3  N5   N   NC1   0  -0.815   4.2192  -0.2125  -0.0128
 1B3  C4   C   C     0   0.611   3.7334   0.9828  -0.4962
 1B3  O8   O   O     0  -0.417   2.7159   1.4720  -0.0712
 1B3  C3   C   CH1   0  -0.265   4.6018   1.6071  -1.5771
 1B3  N7   N   NH2   0  -0.783   3.8540   2.6555  -2.2289
 1B3  C2   C   CH1   0   0.024   5.9542   2.0200  -0.9458
 1B3  C1   C   CH3   0  -0.699   6.8612   2.7013  -1.9558
 1B3  O6   O   OH1   0  -0.659   5.7488   2.8078   0.2072
 1B3  H1   H   HNH2  0   0.415  -6.6171   2.2490   2.4184
 1B3  H2   H   HNH2  0   0.426  -5.1735   1.6951   3.1671
 1B3  H3   H   HCR6  0   0.269  -2.4035  -0.8217  -1.5845
 1B3  H4   H   HCR6  0   0.265  -3.3201   0.7754   3.0083
 1B3  H5   H   HCR6  0   0.272  -1.2500  -0.3742   2.5316
 1B3  H6   H   HCR6  0   0.288   0.7841  -0.1150   1.4134
 1B3  H7   H   HCR6  0   0.276  -1.2916  -2.8293  -1.1713
 1B3  H8   H   HCR6  0   0.280   0.8142  -3.9893  -1.6588
 1B3  H9   H   HCR6  0   0.293   2.9197  -3.2440  -0.6158
 1B3  H10  H   HNC1  0   0.446   5.0043  -0.6698  -0.4615
 1B3  H11  H   HCH1  0   0.285   4.8119   0.8335  -2.3238
 1B3  H12  H   HNH2  0   0.346   3.7296   3.4570  -1.6236
 1B3  H13  H   HNH2  0   0.365   4.3548   2.9757  -3.0466
 1B3  H15  H   HCH1  0   0.236   6.4569   1.1140  -0.5948
 1B3  H16  H   HCH3  0   0.226   6.4492   3.6562  -2.2890
 1B3  H17  H   HCH3  0   0.252   7.8383   2.8967  -1.5148
 1B3  H18  H   HCH3  0   0.239   7.0090   2.0755  -2.8363
 1B3  H19  H   HOH1  0   0.446   5.4709   3.6899  -0.0622

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
 1B3  C1   C2   single    1.519  0.020  1.519
 1B3  C14  C15  aromatic  1.387  0.020  1.387
 1B3  C14  C13  aromatic  1.385  0.020  1.385
 1B3  C15  C16  aromatic  1.395  0.020  1.395
 1B3  C13  C12  aromatic  1.389  0.020  1.389
 1B3  O6   C2   single    1.411  0.020  1.411
 1B3  C2   C3   single    1.549  0.020  1.549
 1B3  CL2  C25  single    1.739  0.020  1.739
 1B3  N24  C25  aromatic  1.291  0.020  1.291
 1B3  N24  C22  aromatic  1.364  0.020  1.364
 1B3  C23  C22  aromatic  1.404  0.020  1.404
 1B3  C23  C18  aromatic  1.378  0.020  1.378
 1B3  C16  C18  single    1.476  0.020  1.476
 1B3  C16  C17  aromatic  1.394  0.020  1.394
 1B3  C12  C17  aromatic  1.385  0.020  1.385
 1B3  C12  S9   single    1.767  0.020  1.767
 1B3  C3   C4   single    1.521  0.020  1.521
 1B3  C3   N7   single    1.443  0.020  1.443
 1B3  C25  N26  aromatic  1.324  0.020  1.324
 1B3  C22  C21  aromatic  1.407  0.020  1.407
 1B3  N5   C4   single    1.378  0.020  1.378
 1B3  N5   S9   single    1.675  0.020  1.675
 1B3  O10  S9   double    1.446  0.020  1.446
 1B3  C18  C19  aromatic  1.411  0.020  1.411
 1B3  C4   O8   double    1.206  0.020  1.206
 1B3  S9   O11  double    1.450  0.020  1.450
 1B3  N26  C27  aromatic  1.327  0.020  1.327
 1B3  C21  C27  aromatic  1.440  0.020  1.440
 1B3  C21  C20  aromatic  1.404  0.020  1.404
 1B3  C19  C20  aromatic  1.371  0.020  1.371
 1B3  C27  N28  single    1.327  0.020  1.327
 1B3  N28  H1   single    0.860  0.020  1.020
 1B3  N28  H2   single    0.860  0.020  1.020
 1B3  C23  H3   single    0.930  0.020  1.080
 1B3  C20  H4   single    0.930  0.020  1.080
 1B3  C19  H5   single    0.930  0.020  1.080
 1B3  C17  H6   single    0.930  0.020  1.080
 1B3  C15  H7   single    0.930  0.020  1.080
 1B3  C14  H8   single    0.930  0.020  1.080
 1B3  C13  H9   single    0.930  0.020  1.080
 1B3  N5   H10  single    0.860  0.020  1.020
 1B3  C3   H11  single    0.970  0.020  1.090
 1B3  N7   H12  single    0.890  0.020  1.040
 1B3  N7   H13  single    0.890  0.020  1.040
 1B3  C2   H15  single    0.970  0.020  1.090
 1B3  C1   H16  single    0.970  0.020  1.090
 1B3  C1   H17  single    0.970  0.020  1.090
 1B3  C1   H18  single    0.970  0.020  1.090
 1B3  O6   H19  single    0.850  0.020  0.980

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
 1B3  N26  C25  N24  130.20  3.000
 1B3  N26  C25  CL2  113.98  3.000
 1B3  N24  C25  CL2  115.82  3.000
 1B3  C22  N24  C25  114.89  3.000
 1B3  C27  N26  C25  116.68  3.000
 1B3  C21  C27  N28  121.93  3.000
 1B3  N28  C27  N26  117.65  3.000
 1B3  C21  C27  N26  120.42  3.000
 1B3  H2   N28  H1   117.38  3.000
 1B3  H2   N28  C27  122.97  3.000
 1B3  H1   N28  C27  119.63  3.000
 1B3  C20  C21  C22  119.42  3.000
 1B3  C20  C21  C27  124.70  3.000
 1B3  C22  C21  C27  115.88  3.000
 1B3  C23  C22  C21  119.30  3.000
 1B3  C21  C22  N24  121.94  3.000
 1B3  C23  C22  N24  118.76  3.000
 1B3  H3   C23  C18  121.12  3.000
 1B3  H3   C23  C22  117.96  3.000
 1B3  C18  C23  C22  120.90  3.000
 1B3  H4   C20  C19  118.44  3.000
 1B3  H4   C20  C21  121.14  3.000
 1B3  C19  C20  C21  120.42  3.000
 1B3  H5   C19  C18  120.01  3.000
 1B3  H5   C19  C20  119.29  3.000
 1B3  C18  C19  C20  120.68  3.000
 1B3  C16  C18  C19  120.39  3.000
 1B3  C19  C18  C23  119.27  3.000
 1B3  C16  C18  C23  120.34  3.000
 1B3  C15  C16  C17  118.81  3.000
 1B3  C17  C16  C18  120.55  3.000
 1B3  C15  C16  C18  120.64  3.000
 1B3  H6   C17  C12  120.42  3.000
 1B3  H6   C17  C16  120.23  3.000
 1B3  C12  C17  C16  119.34  3.000
 1B3  H7   C15  C14  119.14  3.000
 1B3  H7   C15  C16  119.75  3.000
 1B3  C14  C15  C16  121.10  3.000
 1B3  H8   C14  C13  119.77  3.000
 1B3  H8   C14  C15  119.94  3.000
 1B3  C13  C14  C15  120.29  3.000
 1B3  H9   C13  C12  121.42  3.000
 1B3  H9   C13  C14  120.19  3.000
 1B3  C12  C13  C14  118.39  3.000
 1B3  S9   C12  C13  118.18  3.000
 1B3  S9   C12  C17  119.76  3.000
 1B3  C13  C12  C17  122.06  3.000
 1B3  N5   S9   O11  103.98  3.000
 1B3  O11  S9   O10  120.20  3.000
 1B3  N5   S9   O10  109.23  3.000
 1B3  O11  S9   C12  108.81  3.000
 1B3  O10  S9   C12  109.39  3.000
 1B3  N5   S9   C12  103.95  3.000
 1B3  H10  N5   C4   120.62  3.000
 1B3  H10  N5   S9   115.12  3.000
 1B3  C4   N5   S9   123.83  3.000
 1B3  C3   C4   O8   124.44  3.000
 1B3  O8   C4   N5   121.71  3.000
 1B3  C3   C4   N5   113.85  3.000
 1B3  H11  C3   C2   107.37  3.000
 1B3  H11  C3   N7   107.73  3.000
 1B3  C2   C3   N7   116.29  3.000
 1B3  H11  C3   C4   107.71  3.000
 1B3  N7   C3   C4   108.87  3.000
 1B3  C2   C3   C4   108.56  3.000
 1B3  H13  N7   H12  107.09  3.000
 1B3  H13  N7   C3   109.80  3.000
 1B3  H12  N7   C3   111.65  3.000
 1B3  H15  C2   O6   105.49  3.000
 1B3  H15  C2   C1   108.09  3.000
 1B3  O6   C2   C1   112.32  3.000
 1B3  H15  C2   C3   108.14  3.000
 1B3  O6   C2   C3   110.78  3.000
 1B3  C1   C2   C3   111.71  3.000
 1B3  H18  C1   H17  107.95  3.000
 1B3  H18  C1   H16  107.86  3.000
 1B3  H17  C1   H16  107.76  3.000
 1B3  H18  C1   C2   111.13  3.000
 1B3  H17  C1   C2   110.29  3.000
 1B3  H16  C1   C2   111.71  3.000
 1B3  H19  O6   C2   108.95  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
 1B3  CONST_01  C23  C22  N24  C25   180.00   0.0  0
 1B3  CONST_02  C21  C22  N24  C25     0.00   0.0  0
 1B3  CONST_03  C21  C27  N26  C25     0.00   0.0  0
 1B3  CONST_04  C27  N26  C25  N24     0.00   0.0  0
 1B3  CONST_05  C18  C23  C22  N24   180.00   0.0  0
 1B3  CONST_06  C27  C21  C22  N24     0.00   0.0  0
 1B3  CONST_07  C20  C21  C22  N24   180.00   0.0  0
 1B3  CONST_08  C22  N24  C25  N26     0.00   0.0  0
 1B3  CONST_09  C22  C21  C27  N26     0.00   0.0  0
 1B3  CONST_10  C20  C21  C27  N26   180.00   0.0  0
 1B3  CONST_11  C23  C22  C21  C27   180.00   0.0  0
 1B3  CONST_12  C19  C20  C21  C27   180.00   0.0  0
 1B3  CONST_13  C18  C23  C22  C21     0.00   0.0  0
 1B3  CONST_14  C18  C19  C20  C21     0.00   0.0  0
 1B3  CONST_15  C16  C18  C23  C22   180.00   0.0  0
 1B3  CONST_16  C19  C18  C23  C22     0.00   0.0  0
 1B3  CONST_17  C19  C20  C21  C22     0.00   0.0  0
 1B3  CONST_18  C20  C21  C22  C23     0.00   0.0  0
 1B3  CONST_21  C20  C19  C18  C23     0.00   0.0  0
 1B3  CONST_22  C16  C18  C19  C20   180.00   0.0  0
 1B3  CONST_25  C14  C15  C16  C18   180.00   0.0  0
 1B3  CONST_26  C12  C17  C16  C18   180.00   0.0  0
 1B3  CONST_27  C13  C14  C15  C16     0.00   0.0  0
 1B3  CONST_28  C13  C12  C17  C16     0.00   0.0  0
 1B3  CONST_29  C14  C15  C16  C17     0.00   0.0  0
 1B3  CONST_30  C14  C13  C12  C17     0.00   0.0  0
 1B3  CONST_31  C12  C13  C14  C15     0.00   0.0  0
 1B3  CONST_32  C12  C17  C16  C15     0.00   0.0  0
 1B3  CONST_33  C22  N24  C25  CL2   180.00   0.0  0
 1B3  CONST_34  C27  N26  C25  CL2   180.00   0.0  0
 1B3  CONST_35  N28  C27  N26  C25   180.00   0.0  0
 1B3  CONST_36  C22  C21  C27  N28   180.00   0.0  0
 1B3  CONST_37  C20  C21  C27  N28     0.00   0.0  0
 1B3  CONST_38  S9   C12  C17  C16   180.00   0.0  0
 1B3  CONST_39  S9   C12  C13  C14   180.00   0.0  0
 1B3  CONST_40  H3   C23  C22  N24     0.00   0.0  0
 1B3  CONST_41  H4   C20  C21  C27     0.00   0.0  0
 1B3  CONST_42  H5   C19  C20  C21   180.00   0.0  0
 1B3  CONST_43  H7   C15  C16  C18     0.00   0.0  0
 1B3  CONST_44  H6   C17  C16  C18     0.00   0.0  0
 1B3  CONST_45  H8   C14  C15  C16   180.00   0.0  0
 1B3  CONST_46  H9   C13  C12  C17   180.00   0.0  0
 1B3  CONST_47  H1   N28  C27  N26     0.00   0.0  0
 1B3  CONST_48  H2   N28  C27  N26   180.00   0.0  0
 1B3  CONST_49  C3   C4   N5   S9    180.00   0.0  0
 1B3  CONST_50  O8   C4   N5   S9      0.00   0.0  0
 1B3  CONST_51  H10  N5   C4   O8    180.00   0.0  0
 1B3  Var_01    N5   S9   C12  C17  -100.51  30.0  2
 1B3  Var_02    C4   N5   S9   C12    66.51  30.0  1

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
 1B3  chir_01  C3  C2  C4  N7  negativ
 1B3  chir_02  C2  O6  C3  C1  negativ

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
 1B3  plan-1  C18  0.020
 1B3  plan-1  C16  0.020
 1B3  plan-1  C17  0.020
 1B3  plan-1  C15  0.020
 1B3  plan-1  C14  0.020
 1B3  plan-1  C13  0.020
 1B3  plan-1  C12  0.020
 1B3  plan-1  S9   0.020
 1B3  plan-1  H6   0.020
 1B3  plan-1  H7   0.020
 1B3  plan-1  H8   0.020
 1B3  plan-1  H9   0.020
 1B3  plan-2  CL2  0.020
 1B3  plan-2  C25  0.020
 1B3  plan-2  N24  0.020
 1B3  plan-2  N26  0.020
 1B3  plan-2  C27  0.020
 1B3  plan-2  N28  0.020
 1B3  plan-2  C21  0.020
 1B3  plan-2  C22  0.020
 1B3  plan-2  C23  0.020
 1B3  plan-2  C20  0.020
 1B3  plan-2  C19  0.020
 1B3  plan-2  C18  0.020
 1B3  plan-2  C16  0.020
 1B3  plan-2  H3   0.020
 1B3  plan-2  H4   0.020
 1B3  plan-2  H5   0.020
 1B3  plan-3  S9   0.020
 1B3  plan-3  N5   0.020
 1B3  plan-3  C4   0.020
 1B3  plan-3  O8   0.020
 1B3  plan-3  C3   0.020
 1B3  plan-3  H10  0.020
 1B3  plan-4  C27  0.020
 1B3  plan-4  N28  0.020
 1B3  plan-4  H1   0.020
 1B3  plan-4  H2   0.020

