# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 21:26:02 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: N-{[3-(4-amino-2-methylquinazolin-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(C)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
 X16  X16  N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide  ligand  50  29  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X16
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
 X16  C1    C  CH3   0  -0.702  -6.3809   2.8705   1.8818
 X16  C2    C  CH1   0   0.027  -5.4889   2.1238   0.9057
 X16  C3    C  CH1   0  -0.263  -4.2355   1.5402   1.6057
 X16  C4    C  C     0   0.612  -3.3496   0.9079   0.5452
 X16  N5    N  NC1   0  -0.815  -3.8701  -0.2391  -0.0094
 X16  O6    O  OH1   0  -0.659  -5.1278   2.9207  -0.2021
 X16  N7    N  NH2   0  -0.785  -3.4420   2.4601   2.3833
 X16  O8    O  O     0  -0.420  -2.2876   1.3581   0.1898
 X16  S9    S  S     0   1.399  -3.1179  -1.1002  -1.2350
 X16  O10   O  OS    0  -0.641  -4.0009  -2.2283  -1.4625
 X16  O11   O  OS    0  -0.620  -2.7934  -0.2001  -2.3198
 X16  C12   C  CR6   0  -0.187  -1.6234  -1.6824  -0.4939
 X16  C13   C  CR16  0  -0.236  -1.6918  -2.7837   0.3494
 X16  C14   C  CR16  0  -0.231  -0.5214  -3.2362   0.9349
 X16  C15   C  CR16  0  -0.283   0.6832  -2.6002   0.6746
 X16  C16   C  CR6   0   0.101   0.7476  -1.4974  -0.1769
 X16  C17   C  CR16  0  -0.277  -0.4282  -1.0389  -0.7677
 X16  C18   C  CR6   0   0.099   2.0322  -0.8199  -0.4428
 X16  C19   C  CR16  0  -0.311   2.3194  -0.3183  -1.7304
 X16  C20   C  CR16  0  -0.279   3.5093   0.3129  -1.9837
 X16  C21   C  CR66  0  -0.034   4.4620   0.4733  -0.9642
 X16  C22   C  CR66  0   0.274   4.1905  -0.0216   0.3244
 X16  C23   C  CR16  0  -0.390   2.9627  -0.6676   0.5614
 X16  N24   N  N     0  -0.486   5.0704   0.1093   1.3523
 X16  C25   C  CR6   0   0.336   6.1936   0.7231   1.0869
 X16  N26   N  N     0  -0.480   6.5645   1.2366  -0.1002
 X16  C27   C  CR6   0   0.476   5.7352   1.1253  -1.1205
 X16  N28   N  NH2   0  -0.823   6.1122   1.6428  -2.2907
 X16  C29   C  CH3   0  -0.732   7.1876   0.8869   2.1928
 X16  H1    H  HCH3  0   0.252  -7.3069   3.1720   1.3930
 X16  H1A   H  HCH3  0   0.239  -6.6415   2.2464   2.7374
 X16  H1B   H  HCH3  0   0.226  -5.8947   3.7719   2.2610
 X16  H2    H  HCH1  0   0.236  -6.0601   1.2881   0.4905
 X16  H3    H  HCH1  0   0.284  -4.5817   0.7459   2.2756
 X16  HN5   H  HNC1  0   0.446  -4.7039  -0.6695   0.3734
 X16  HO6   H  HOH1  0   0.445  -4.8046   3.7717   0.1127
 X16  HN7   H  HNH2  0   0.345  -3.1730   3.2730   1.8435
 X16  HN7A  H  HNH2  0   0.366  -3.9737   2.7911   3.1767
 X16  H13   H  HCR6  0   0.292  -2.6298  -3.2839   0.5490
 X16  H14   H  HCR6  0   0.279  -0.5462  -4.0965   1.5893
 X16  H15   H  HCR6  0   0.275   1.5890  -2.9825   1.1272
 X16  H17   H  HCR6  0   0.286  -0.4094  -0.1756  -1.4180
 X16  H19   H  HCR6  0   0.267   1.6079  -0.4512  -2.5347
 X16  H20   H  HCR6  0   0.259   3.6967   0.6748  -2.9865
 X16  H23   H  HCR6  0   0.260   2.7637  -1.0214   1.5655
 X16  HN28  H  HNH2  0   0.406   7.0178   2.0736  -2.3704
 X16  HN2A  H  HNH2  0   0.418   5.5678   1.5535  -3.1290
 X16  H29   H  HCH3  0   0.251   8.1459   0.4487   1.9112
 X16  H29A  H  HCH3  0   0.252   7.3672   1.9450   2.3896
 X16  H29B  H  HCH3  0   0.244   6.8395   0.4151   3.1082

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
 X16  C2   C1    single    1.519  0.020  1.519
 X16  C1   H1    single    0.970  0.020  1.090
 X16  C1   H1A   single    0.970  0.020  1.090
 X16  C1   H1B   single    0.970  0.020  1.090
 X16  C3   C2    single    1.550  0.020  1.550
 X16  C2   O6    single    1.412  0.020  1.412
 X16  C2   H2    single    0.970  0.020  1.090
 X16  N7   C3    single    1.442  0.020  1.442
 X16  C4   C3    single    1.520  0.020  1.520
 X16  C3   H3    single    0.970  0.020  1.090
 X16  O8   C4    double    1.207  0.020  1.207
 X16  C4   N5    single    1.376  0.020  1.376
 X16  S9   N5    single    1.676  0.020  1.676
 X16  N5   HN5   single    0.860  0.020  1.020
 X16  O6   HO6   single    0.850  0.020  0.980
 X16  N7   HN7   single    0.890  0.020  1.040
 X16  N7   HN7A  single    0.890  0.020  1.040
 X16  O11  S9    double    1.446  0.020  1.446
 X16  S9   O10   double    1.450  0.020  1.450
 X16  S9   C12   single    1.767  0.020  1.767
 X16  C17  C12   aromatic  1.385  0.020  1.385
 X16  C12  C13   aromatic  1.389  0.020  1.389
 X16  C13  C14   aromatic  1.385  0.020  1.385
 X16  C13  H13   single    0.930  0.020  1.080
 X16  C15  C14   aromatic  1.387  0.020  1.387
 X16  C14  H14   single    0.930  0.020  1.080
 X16  C16  C15   aromatic  1.395  0.020  1.395
 X16  C15  H15   single    0.930  0.020  1.080
 X16  C17  C16   aromatic  1.393  0.020  1.393
 X16  C18  C16   single    1.476  0.020  1.476
 X16  C17  H17   single    0.930  0.020  1.080
 X16  C23  C18   aromatic  1.377  0.020  1.377
 X16  C18  C19   aromatic  1.411  0.020  1.411
 X16  C20  C19   aromatic  1.371  0.020  1.371
 X16  C19  H19   single    0.930  0.020  1.080
 X16  C21  C20   aromatic  1.405  0.020  1.405
 X16  C20  H20   single    0.930  0.020  1.080
 X16  C22  C21   aromatic  1.407  0.020  1.407
 X16  C27  C21   aromatic  1.439  0.020  1.439
 X16  N24  C22   aromatic  1.359  0.020  1.359
 X16  C22  C23   aromatic  1.408  0.020  1.408
 X16  C23  H23   single    0.930  0.020  1.080
 X16  C25  N24   aromatic  1.307  0.020  1.307
 X16  C29  C25   single    1.496  0.020  1.496
 X16  C25  N26   aromatic  1.346  0.020  1.346
 X16  N26  C27   aromatic  1.319  0.020  1.319
 X16  C27  N28   single    1.334  0.020  1.334
 X16  N28  HN28  single    0.860  0.020  1.020
 X16  N28  HN2A  single    0.860  0.020  1.020
 X16  C29  H29   single    0.970  0.020  1.090
 X16  C29  H29A  single    0.970  0.020  1.090
 X16  C29  H29B  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
 X16  H1B   C1   H1A   107.84  3.000
 X16  H1B   C1   H1    107.80  3.000
 X16  H1A   C1   H1    107.89  3.000
 X16  H1B   C1   C2    111.56  3.000
 X16  H1A   C1   C2    111.30  3.000
 X16  H1    C1   C2    110.30  3.000
 X16  H2    C2   O6    105.48  3.000
 X16  H2    C2   C3    107.82  3.000
 X16  O6    C2   C3    111.11  3.000
 X16  H2    C2   C1    108.23  3.000
 X16  O6    C2   C1    112.16  3.000
 X16  C3    C2   C1    111.71  3.000
 X16  H3    C3   N7    107.86  3.000
 X16  H3    C3   C4    108.02  3.000
 X16  N7    C3   C4    108.71  3.000
 X16  H3    C3   C2    107.08  3.000
 X16  C4    C3   C2    108.24  3.000
 X16  N7    C3   C2    116.63  3.000
 X16  O8    C4   N5    121.67  3.000
 X16  N5    C4   C3    114.05  3.000
 X16  O8    C4   C3    124.28  3.000
 X16  HN5   N5   S9    115.30  3.000
 X16  HN5   N5   C4    120.86  3.000
 X16  S9    N5   C4    123.58  3.000
 X16  HO6   O6   C2    109.16  3.000
 X16  HN7A  N7   HN7   107.19  3.000
 X16  HN7A  N7   C3    110.03  3.000
 X16  HN7   N7   C3    111.77  3.000
 X16  C12   S9   O11   109.26  3.000
 X16  C12   S9   O10   108.93  3.000
 X16  O11   S9   O10   120.19  3.000
 X16  C12   S9   N5    104.01  3.000
 X16  O10   S9   N5    103.94  3.000
 X16  O11   S9   N5    109.23  3.000
 X16  C17   C12  C13   122.08  3.000
 X16  C13   C12  S9    118.32  3.000
 X16  C17   C12  S9    119.60  3.000
 X16  H13   C13  C14   120.25  3.000
 X16  H13   C13  C12   121.44  3.000
 X16  C14   C13  C12   118.31  3.000
 X16  H14   C14  C15   119.90  3.000
 X16  H14   C14  C13   119.77  3.000
 X16  C15   C14  C13   120.33  3.000
 X16  H15   C15  C16   119.73  3.000
 X16  H15   C15  C14   119.11  3.000
 X16  C16   C15  C14   121.15  3.000
 X16  C18   C16  C17   120.45  3.000
 X16  C18   C16  C15   120.86  3.000
 X16  C17   C16  C15   118.68  3.000
 X16  H17   C17  C16   120.21  3.000
 X16  H17   C17  C12   120.34  3.000
 X16  C16   C17  C12   119.45  3.000
 X16  C23   C18  C19   119.23  3.000
 X16  C19   C18  C16   120.29  3.000
 X16  C23   C18  C16   120.48  3.000
 X16  H19   C19  C20   119.35  3.000
 X16  H19   C19  C18   120.04  3.000
 X16  C20   C19  C18   120.60  3.000
 X16  H20   C20  C21   121.13  3.000
 X16  H20   C20  C19   118.39  3.000
 X16  C21   C20  C19   120.48  3.000
 X16  C27   C21  C22   115.45  3.000
 X16  C27   C21  C20   124.96  3.000
 X16  C22   C21  C20   119.59  3.000
 X16  N24   C22  C23   118.78  3.000
 X16  C23   C22  C21   118.95  3.000
 X16  N24   C22  C21   122.26  3.000
 X16  H23   C23  C22   117.80  3.000
 X16  H23   C23  C18   121.04  3.000
 X16  C22   C23  C18   121.15  3.000
 X16  C25   N24  C22   116.61  3.000
 X16  C29   C25  N26   115.29  3.000
 X16  N26   C25  N24   126.52  3.000
 X16  C29   C25  N24   118.18  3.000
 X16  C27   N26  C25   118.47  3.000
 X16  N28   C27  N26   117.90  3.000
 X16  N28   C27  C21   121.41  3.000
 X16  N26   C27  C21   120.69  3.000
 X16  HN2A  N28  HN28  117.40  3.000
 X16  HN2A  N28  C27   123.02  3.000
 X16  HN28  N28  C27   119.35  3.000
 X16  H29B  C29  H29A  108.76  3.000
 X16  H29B  C29  H29   108.93  3.000
 X16  H29A  C29  H29   106.95  3.000
 X16  H29B  C29  C25   111.23  3.000
 X16  H29A  C29  C25   110.42  3.000
 X16  H29   C29  C25   110.42  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
 X16  CONST_01  C15   C16  C17  C12     0.00   0.0  0
 X16  CONST_02  C18   C16  C17  C12   180.00   0.0  0
 X16  CONST_03  C15   C14  C13  C12     0.00   0.0  0
 X16  CONST_04  C16   C17  C12  C13     0.00   0.0  0
 X16  CONST_05  C16   C15  C14  C13     0.00   0.0  0
 X16  CONST_06  C17   C12  C13  C14     0.00   0.0  0
 X16  CONST_07  C17   C16  C15  C14     0.00   0.0  0
 X16  CONST_08  C18   C16  C15  C14   180.00   0.0  0
 X16  CONST_11  C22   C23  C18  C16   180.00   0.0  0
 X16  CONST_12  C20   C19  C18  C16   180.00   0.0  0
 X16  CONST_15  C21   C22  C23  C18     0.00   0.0  0
 X16  CONST_16  N24   C22  C23  C18   180.00   0.0  0
 X16  CONST_17  C21   C20  C19  C18     0.00   0.0  0
 X16  CONST_18  C22   C23  C18  C19     0.00   0.0  0
 X16  CONST_19  C22   C21  C20  C19     0.00   0.0  0
 X16  CONST_20  C27   C21  C20  C19   180.00   0.0  0
 X16  CONST_21  C23   C18  C19  C20     0.00   0.0  0
 X16  CONST_22  N24   C22  C21  C20   180.00   0.0  0
 X16  CONST_23  C23   C22  C21  C20     0.00   0.0  0
 X16  CONST_24  N26   C27  C21  C20   180.00   0.0  0
 X16  CONST_25  C25   N24  C22  C21     0.00   0.0  0
 X16  CONST_26  C25   N26  C27  C21     0.00   0.0  0
 X16  CONST_27  N26   C27  C21  C22     0.00   0.0  0
 X16  CONST_28  N26   C25  N24  C22     0.00   0.0  0
 X16  CONST_29  C27   C21  C22  C23   180.00   0.0  0
 X16  CONST_30  C25   N24  C22  C23   180.00   0.0  0
 X16  CONST_31  C27   C21  C22  N24     0.00   0.0  0
 X16  CONST_32  C27   N26  C25  N24     0.00   0.0  0
 X16  CONST_33  C16   C17  C12  S9    180.00   0.0  0
 X16  CONST_34  C14   C13  C12  S9    180.00   0.0  0
 X16  CONST_35  N28   C27  C21  C20     0.00   0.0  0
 X16  CONST_36  N28   C27  C21  C22   180.00   0.0  0
 X16  CONST_37  C29   C25  N24  C22   180.00   0.0  0
 X16  CONST_38  N28   C27  N26  C25   180.00   0.0  0
 X16  CONST_39  C29   C25  N26  C27   180.00   0.0  0
 X16  CONST_40  H14   C14  C13  C12   180.00   0.0  0
 X16  CONST_41  H17   C17  C12  C13   180.00   0.0  0
 X16  CONST_42  H15   C15  C14  C13   180.00   0.0  0
 X16  CONST_43  H13   C13  C14  C15   180.00   0.0  0
 X16  CONST_44  H23   C23  C18  C16     0.00   0.0  0
 X16  CONST_45  H19   C19  C18  C16     0.00   0.0  0
 X16  CONST_46  H20   C20  C19  C18   180.00   0.0  0
 X16  CONST_47  HN28  N28  C27  C21   180.00   0.0  0
 X16  CONST_48  HN2A  N28  C27  C21     0.00   0.0  0
 X16  CONST_49  S9    N5   C4   C3    180.00   0.0  0
 X16  CONST_50  S9    N5   C4   O8      0.00   0.0  0
 X16  CONST_51  HN5   N5   C4   C3      0.00   0.0  0
 X16  Var_01    C17   C12  S9   N5   -101.87  30.0  2
 X16  Var_02    H29   C29  C25  N24   123.33  30.0  2
 X16  Var_03    C12   S9   N5   C4     64.48  30.0  2

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
 X16  chir_01  C2  C1  C3  O6  positiv
 X16  chir_02  C3  N7  C2  C4  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
 X16  plan-1  S9    0.020
 X16  plan-1  C12   0.020
 X16  plan-1  C13   0.020
 X16  plan-1  C14   0.020
 X16  plan-1  C15   0.020
 X16  plan-1  C16   0.020
 X16  plan-1  C17   0.020
 X16  plan-1  C18   0.020
 X16  plan-1  H13   0.020
 X16  plan-1  H14   0.020
 X16  plan-1  H15   0.020
 X16  plan-1  H17   0.020
 X16  plan-2  C16   0.020
 X16  plan-2  C18   0.020
 X16  plan-2  C19   0.020
 X16  plan-2  C20   0.020
 X16  plan-2  C21   0.020
 X16  plan-2  C22   0.020
 X16  plan-2  C23   0.020
 X16  plan-2  N24   0.020
 X16  plan-2  C25   0.020
 X16  plan-2  N26   0.020
 X16  plan-2  C27   0.020
 X16  plan-2  N28   0.020
 X16  plan-2  C29   0.020
 X16  plan-2  H19   0.020
 X16  plan-2  H20   0.020
 X16  plan-2  H23   0.020
 X16  plan-3  C3    0.020
 X16  plan-3  C4    0.020
 X16  plan-3  N5    0.020
 X16  plan-3  O8    0.020
 X16  plan-3  S9    0.020
 X16  plan-3  HN5   0.020
 X16  plan-4  C27   0.020
 X16  plan-4  N28   0.020
 X16  plan-4  HN28  0.020
 X16  plan-4  HN2A  0.020

