# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:50:43 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: 5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzothiazole-2,2-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N=C(NC2=C1CN(CC2)C(=O)c3ccc4N[S](=O)(=O)Cc4c3)c5ccccc5
#
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
 BQC  BQC  5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzothiazole-2,2-dione  ligand  48  30  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BQC
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
 BQC  S1   S  S     0   1.368  -5.8774   1.5786  -0.8829
 BQC  O1   O  O     0  -0.481   1.6178   1.0874   2.4574
 BQC  O2   O  O     0  -0.481  -1.1313  -3.2116  -1.0803
 BQC  O3   O  OS    0  -0.645  -7.0210   0.7250  -1.1559
 BQC  O4   O  OS    0  -0.648  -6.0556   3.0113  -1.0289
 BQC  N4   N  NR15  0  -0.853  -5.2335   1.2592   0.6387
 BQC  C15  C  CR56  0   0.415  -4.2361   0.2934   0.5713
 BQC  C11  C  CR16  0  -0.295  -3.7287  -0.4230   1.6441
 BQC  C17  C  CH2   0  -0.648  -4.4049   0.9743  -1.7343
 BQC  C16  C  CR56  0   0.013  -3.7365   0.1043  -0.7186
 BQC  C14  C  CR16  0  -0.319  -2.7127  -0.7910  -0.9420
 BQC  C13  C  CR6   0  -0.080  -2.1474  -1.4720   0.1358
 BQC  C12  C  CR16  0  -0.263  -2.6756  -1.2950   1.4133
 BQC  C9   C  C     0   0.536  -1.0432  -2.4366  -0.1381
 BQC  N1   N  NT    0  -0.466   0.0206  -2.4405   0.7033
 BQC  C5   C  CH2   0  -0.343   1.0872  -3.4006   0.4807
 BQC  C4   C  CH2   0  -0.532   2.1725  -2.7850  -0.3895
 BQC  C6   C  CH2   0  -0.337   0.4382  -1.3080   1.5098
 BQC  C2   C  CR6   0  -0.225   1.7597  -0.7732   1.0390
 BQC  C7   C  CR6   0   0.453   2.2297   0.4895   1.5778
 BQC  N2   N  N     0  -0.484   3.3931   1.0126   1.0570
 BQC  C1   C  CR6   0   0.483   4.0741   0.3489   0.1789
 BQC  N3   N  NR16  0  -0.711   3.6928  -0.8653  -0.2702
 BQC  C3   C  CR6   0   0.423   2.5276  -1.4382   0.1485
 BQC  C21  C  CR6   0   0.018   5.3199   0.9228  -0.3645
 BQC  C20  C  CR16  0  -0.263   6.0285   1.8444   0.4061
 BQC  C19  C  CR16  0  -0.240   7.1978   2.4064  -0.0785
 BQC  C22  C  CR16  0  -0.298   5.7928   0.5830  -1.6313
 BQC  C23  C  CR16  0  -0.239   6.9600   1.1540  -2.1165
 BQC  C18  C  CR16  0  -0.247   7.6662   2.0631  -1.3410
 BQC  H1   H  HNR5  0   0.435  -5.8737   1.2742   1.4250
 BQC  H2   H  HCR6  0   0.281  -4.1412  -0.3061   2.6371
 BQC  H3   H  HCH2  0   0.335  -4.7199   0.4544  -2.6386
 BQC  H4   H  HCH2  0   0.336  -3.8049   1.8444  -2.0064
 BQC  H5   H  HCR6  0   0.271  -2.3325  -0.9389  -1.9449
 BQC  H6   H  HCR6  0   0.279  -2.2690  -1.8501   2.2496
 BQC  H7   H  HCH2  0   0.272   1.5022  -3.6735   1.4534
 BQC  H8   H  HCH2  0   0.281   0.6926  -4.3029   0.0236
 BQC  H9   H  HCH2  0   0.286   3.0567  -3.4267  -0.3992
 BQC  H10  H  HCH2  0   0.288   1.8350  -2.6928  -1.4255
 BQC  H11  H  HCH2  0   0.286  -0.2980  -0.5092   1.4562
 BQC  H12  H  HCH2  0   0.271   0.5018  -1.6009   2.5628
 BQC  H13  H  HNR6  0   0.439   4.2974  -1.3909  -0.8855
 BQC  H14  H  HCR6  0   0.264   5.6620   2.1115   1.3876
 BQC  H15  H  HCR6  0   0.267   7.7447   3.1137   0.5303
 BQC  H16  H  HCR6  0   0.265   5.2475  -0.1024  -2.2682
 BQC  H17  H  HCR6  0   0.269   7.3133   0.8893  -3.1040
 BQC  H18  H  HCR6  0   0.268   8.5763   2.5082  -1.7208

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
 BQC  C18  C23  aromatic  1.388  0.020  1.388
 BQC  C18  C19  aromatic  1.390  0.020  1.390
 BQC  C23  C22  aromatic  1.387  0.020  1.387
 BQC  C19  C20  aromatic  1.385  0.020  1.385
 BQC  C22  C21  aromatic  1.394  0.020  1.394
 BQC  C20  C21  aromatic  1.395  0.020  1.395
 BQC  C21  C1   single    1.475  0.020  1.475
 BQC  C1   N2   double    1.294  0.020  1.294
 BQC  C1   N3   single    1.350  0.020  1.350
 BQC  N2   C7   single    1.378  0.020  1.378
 BQC  N3   C3   single    1.364  0.020  1.364
 BQC  C7   O1   double    1.227  0.020  1.227
 BQC  C7   C2   single    1.451  0.020  1.451
 BQC  C3   C2   double    1.351  0.020  1.351
 BQC  C3   C4   single    1.493  0.020  1.493
 BQC  C2   C6   single    1.501  0.020  1.501
 BQC  C4   C5   single    1.521  0.020  1.521
 BQC  C6   N1   single    1.452  0.020  1.452
 BQC  C5   N1   single    1.452  0.020  1.452
 BQC  N1   C9   single    1.356  0.020  1.356
 BQC  C17  C16  single    1.495  0.020  1.495
 BQC  C17  S1   single    1.805  0.020  1.805
 BQC  C14  C16  aromatic  1.378  0.020  1.378
 BQC  C14  C13  aromatic  1.395  0.020  1.395
 BQC  C9   O2   double    1.223  0.020  1.223
 BQC  C9   C13  single    1.492  0.020  1.492
 BQC  C16  C15  aromatic  1.396  0.020  1.396
 BQC  C13  C12  aromatic  1.394  0.020  1.394
 BQC  O4   S1   double    1.451  0.020  1.451
 BQC  S1   O3   double    1.453  0.020  1.453
 BQC  S1   N4   single    1.683  0.020  1.683
 BQC  C15  N4   single    1.390  0.020  1.390
 BQC  C15  C11  aromatic  1.386  0.020  1.386
 BQC  C12  C11  aromatic  1.387  0.020  1.387
 BQC  N4   H1   single    0.890  0.020  1.040
 BQC  C11  H2   single    0.930  0.020  1.080
 BQC  C17  H3   single    0.970  0.020  1.090
 BQC  C17  H4   single    0.970  0.020  1.090
 BQC  C14  H5   single    0.930  0.020  1.080
 BQC  C12  H6   single    0.930  0.020  1.080
 BQC  C5   H7   single    0.970  0.020  1.090
 BQC  C5   H8   single    0.970  0.020  1.090
 BQC  C4   H9   single    0.970  0.020  1.090
 BQC  C4   H10  single    0.970  0.020  1.090
 BQC  C6   H11  single    0.970  0.020  1.090
 BQC  C6   H12  single    0.970  0.020  1.090
 BQC  N3   H13  single    0.860  0.020  1.020
 BQC  C20  H14  single    0.930  0.020  1.080
 BQC  C19  H15  single    0.930  0.020  1.080
 BQC  C22  H16  single    0.930  0.020  1.080
 BQC  C23  H17  single    0.930  0.020  1.080
 BQC  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
 BQC  C17  S1   N4    92.91  3.000
 BQC  N4   S1   O4   108.98  3.000
 BQC  C17  S1   O4   112.53  3.000
 BQC  N4   S1   O3   111.08  3.000
 BQC  O4   S1   O3   117.68  3.000
 BQC  C17  S1   O3   110.90  3.000
 BQC  H1   N4   C15  120.06  3.000
 BQC  H1   N4   S1   117.17  3.000
 BQC  C15  N4   S1   111.26  3.000
 BQC  C16  C15  C11  120.93  3.000
 BQC  C11  C15  N4   125.75  3.000
 BQC  C16  C15  N4   113.31  3.000
 BQC  H2   C11  C12  120.69  3.000
 BQC  H2   C11  C15  121.00  3.000
 BQC  C12  C11  C15  118.31  3.000
 BQC  H4   C17  H3   109.42  3.000
 BQC  H4   C17  C16  112.80  3.000
 BQC  H3   C17  C16  114.54  3.000
 BQC  H4   C17  S1   107.41  3.000
 BQC  H3   C17  S1   108.38  3.000
 BQC  C16  C17  S1   103.83  3.000
 BQC  C14  C16  C17  126.87  3.000
 BQC  C14  C16  C15  120.24  3.000
 BQC  C17  C16  C15  112.88  3.000
 BQC  H5   C14  C13  120.45  3.000
 BQC  H5   C14  C16  119.98  3.000
 BQC  C13  C14  C16  119.54  3.000
 BQC  C9   C13  C12  122.08  3.000
 BQC  C12  C13  C14  119.52  3.000
 BQC  C9   C13  C14  118.29  3.000
 BQC  H6   C12  C13  120.03  3.000
 BQC  H6   C12  C11  118.62  3.000
 BQC  C13  C12  C11  121.35  3.000
 BQC  N1   C9   C13  117.94  3.000
 BQC  C13  C9   O2   119.86  3.000
 BQC  N1   C9   O2   122.18  3.000
 BQC  C6   N1   C5   112.93  3.000
 BQC  C5   N1   C9   118.87  3.000
 BQC  C6   N1   C9   124.61  3.000
 BQC  H8   C5   H7   107.79  3.000
 BQC  H8   C5   C4   110.78  3.000
 BQC  H7   C5   C4   109.85  3.000
 BQC  H8   C5   N1   110.30  3.000
 BQC  H7   C5   N1   107.93  3.000
 BQC  C4   C5   N1   110.13  3.000
 BQC  H10  C4   H9   106.91  3.000
 BQC  H10  C4   C3   109.80  3.000
 BQC  H9   C4   C3   109.91  3.000
 BQC  H10  C4   C5   110.85  3.000
 BQC  H9   C4   C5   110.17  3.000
 BQC  C3   C4   C5   109.18  3.000
 BQC  H12  C6   H11  106.45  3.000
 BQC  H12  C6   C2   110.23  3.000
 BQC  H11  C6   C2   108.59  3.000
 BQC  H12  C6   N1   110.02  3.000
 BQC  H11  C6   N1   110.54  3.000
 BQC  C2   C6   N1   110.91  3.000
 BQC  C3   C2   C7   119.27  3.000
 BQC  C3   C2   C6   122.12  3.000
 BQC  C7   C2   C6   118.60  3.000
 BQC  N2   C7   C2   117.62  3.000
 BQC  C2   C7   O1   121.91  3.000
 BQC  N2   C7   O1   120.46  3.000
 BQC  C1   N2   C7   120.40  3.000
 BQC  C21  C1   N3   117.77  3.000
 BQC  N3   C1   N2   122.58  3.000
 BQC  C21  C1   N2   119.65  3.000
 BQC  H13  N3   C3   118.66  3.000
 BQC  H13  N3   C1   120.12  3.000
 BQC  C3   N3   C1   121.13  3.000
 BQC  N3   C3   C2   118.75  3.000
 BQC  C2   C3   C4   123.12  3.000
 BQC  N3   C3   C4   118.12  3.000
 BQC  C22  C21  C20  119.39  3.000
 BQC  C20  C21  C1   118.85  3.000
 BQC  C22  C21  C1   121.75  3.000
 BQC  H14  C20  C19  120.23  3.000
 BQC  H14  C20  C21  119.51  3.000
 BQC  C19  C20  C21  120.25  3.000
 BQC  H15  C19  C18  120.16  3.000
 BQC  H15  C19  C20  119.69  3.000
 BQC  C18  C19  C20  120.14  3.000
 BQC  H16  C22  C23  118.59  3.000
 BQC  H16  C22  C21  121.19  3.000
 BQC  C23  C22  C21  120.19  3.000
 BQC  H17  C23  C18  120.28  3.000
 BQC  H17  C23  C22  119.57  3.000
 BQC  C18  C23  C22  120.15  3.000
 BQC  H18  C18  C23  120.08  3.000
 BQC  H18  C18  C19  120.05  3.000
 BQC  C23  C18  C19  119.87  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
 BQC  CONST_01  C13  C14  C16  C15     0.00   0.0  0
 BQC  CONST_02  C13  C12  C11  C15     0.00   0.0  0
 BQC  CONST_03  C14  C16  C15  C11     0.00   0.0  0
 BQC  CONST_04  C14  C13  C12  C11     0.00   0.0  0
 BQC  CONST_05  C12  C13  C14  C16     0.00   0.0  0
 BQC  CONST_06  C12  C11  C15  C16     0.00   0.0  0
 BQC  CONST_07  C18  C23  C22  C21     0.00   0.0  0
 BQC  CONST_08  C18  C19  C20  C21     0.00   0.0  0
 BQC  CONST_09  C23  C18  C19  C20     0.00   0.0  0
 BQC  CONST_10  C23  C22  C21  C20     0.00   0.0  0
 BQC  CONST_11  C22  C23  C18  C19     0.00   0.0  0
 BQC  CONST_12  C22  C21  C20  C19     0.00   0.0  0
 BQC  CONST_13  C23  C22  C21  C1    180.00   0.0  0
 BQC  CONST_14  C19  C20  C21  C1    180.00   0.0  0
 BQC  CONST_15  C21  C1   N2   C7    180.00   0.0  0
 BQC  CONST_16  N3   C1   N2   C7      0.00   0.0  0
 BQC  CONST_17  C3   N3   C1   N2      0.00   0.0  0
 BQC  CONST_18  C21  C1   N3   C3    180.00   0.0  0
 BQC  CONST_19  C9   C13  C12  C11   180.00   0.0  0
 BQC  CONST_20  C9   C13  C14  C16   180.00   0.0  0
 BQC  CONST_22  C5   N1   C9   C13   180.00   0.0  0
 BQC  CONST_23  H2   C11  C15  N4      0.00   0.0  0
 BQC  CONST_24  H5   C14  C16  C15   180.00   0.0  0
 BQC  CONST_25  H6   C12  C11  C15   180.00   0.0  0
 BQC  CONST_26  H16  C22  C21  C1      0.00   0.0  0
 BQC  CONST_27  H14  C20  C21  C1      0.00   0.0  0
 BQC  CONST_28  H17  C23  C22  C21   180.00   0.0  0
 BQC  CONST_29  H15  C19  C20  C21   180.00   0.0  0
 BQC  CONST_30  H18  C18  C19  C20   180.00   0.0  0
 BQC  CONST_31  H13  N3   C1   N2    180.00   0.0  0
 BQC  CONST_33  C5   N1   C9   O2      0.00   0.0  0
 BQC  Var_01    C14  C16  C17  S1    166.84  30.0  1
 BQC  Var_02    C16  C15  N4   S1     17.52  30.0  1
 BQC  Var_03    C16  C17  S1   N4     20.57  30.0  1
 BQC  Var_04    C17  S1   N4   C15   -22.61  30.0  1
 BQC  Var_05    C7   C2   C6   N1    169.90  30.0  1
 BQC  Var_06    C3   C4   C5   N1     48.30  30.0  1
 BQC  Var_07    N3   C3   C4   C5    163.82  30.0  1
 BQC  Var_08    C2   C6   N1   C5     45.95  30.0  1
 BQC  Var_09    C6   N1   C5   C4    -67.05  30.0  1
 BQC  Var_10    C22  C21  C1   N2   -153.18  30.0  2
 BQC  Var_11    N1   C9   C13  C14   137.84  30.0  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
 BQC  plan-1  C1   0.020
 BQC  plan-1  C21  0.020
 BQC  plan-1  C20  0.020
 BQC  plan-1  C19  0.020
 BQC  plan-1  C22  0.020
 BQC  plan-1  C23  0.020
 BQC  plan-1  C18  0.020
 BQC  plan-1  H14  0.020
 BQC  plan-1  H15  0.020
 BQC  plan-1  H16  0.020
 BQC  plan-1  H17  0.020
 BQC  plan-1  H18  0.020
 BQC  plan-2  N4   0.020
 BQC  plan-2  C15  0.020
 BQC  plan-2  C11  0.020
 BQC  plan-2  C17  0.020
 BQC  plan-2  C16  0.020
 BQC  plan-2  C14  0.020
 BQC  plan-2  C13  0.020
 BQC  plan-2  C12  0.020
 BQC  plan-2  C9   0.020
 BQC  plan-2  H2   0.020
 BQC  plan-2  H5   0.020
 BQC  plan-2  H6   0.020
 BQC  plan-3  O2   0.020
 BQC  plan-3  C13  0.020
 BQC  plan-3  C9   0.020
 BQC  plan-3  N1   0.020
 BQC  plan-3  C5   0.020
 BQC  plan-3  C6   0.020
 BQC  plan-4  O1   0.020
 BQC  plan-4  C4   0.020
 BQC  plan-4  C6   0.020
 BQC  plan-4  C2   0.020
 BQC  plan-4  C7   0.020
 BQC  plan-4  N2   0.020
 BQC  plan-4  C1   0.020
 BQC  plan-4  N3   0.020
 BQC  plan-4  C3   0.020
 BQC  plan-4  C21  0.020
 BQC  plan-4  H13  0.020
 BQC  plan-5  S1   0.020
 BQC  plan-5  N4   0.020
 BQC  plan-5  C15  0.020
 BQC  plan-5  H1   0.020

