# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 05:36:17 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: 4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)c2sccc2N(C)c3nc(Nc4ccc(cc4)[S](N)(=O)=O)ncc13
#
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
 5BS  5BS  4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide  ligand  44  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5BS
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
 5BS  C4   C  CR6   0   0.490  -2.2005   0.4071  -0.4179
 5BS  C5   C  CR6   0   0.311  -2.2326  -0.9692  -0.1221
 5BS  C6   C  CR16  0  -0.123  -1.0142  -1.5178   0.2256
 5BS  N1   N  N     0  -0.432   0.1365  -0.8540   0.2047
 5BS  N3   N  N     0  -0.507  -1.0590   1.0594  -0.4783
 5BS  NAZ  N  NT    0  -0.657  -3.3572  -1.7991  -0.3132
 5BS  CAU  C  C     0   0.596  -4.5522  -1.5980   0.3158
 5BS  OAD  O  O     0  -0.425  -5.3482  -2.5082   0.4837
 5BS  CAY  C  CR5   0  -0.376  -4.8729  -0.2381   0.7231
 5BS  SAQ  S  S2    0   0.214  -6.2265  -0.0248   1.7681
 5BS  CAG  C  CR15  0  -0.484  -6.1787   1.6606   1.5590
 5BS  CAL  C  CR15  0  -0.116  -5.1868   2.0606   0.7177
 5BS  CAW  C  CR5   0   0.409  -4.4278   0.9664   0.2243
 5BS  NBA  N  NT    0  -0.615  -3.3512   1.1327  -0.6446
 5BS  CAB  C  CH3   0  -0.626  -3.2211   2.4164  -1.3131
 5BS  C2   C  CR6   0   0.587   0.0642   0.4025  -0.1953
 5BS  NAP  N  NH1   0  -0.725   1.1942   1.1585  -0.3366
 5BS  CAR  C  CR6   0   0.282   2.5309   0.8621  -0.1571
 5BS  CAH  C  CR16  0  -0.296   3.4401   1.8891  -0.4415
 5BS  CAJ  C  CR16  0  -0.188   4.7984   1.6992  -0.2978
 5BS  CAT  C  CR6   0  -0.300   5.2734   0.4716   0.1417
 5BS  SBB  S  S     0   1.398   7.0061   0.2069   0.3282
 5BS  OAE  O  OS    0  -0.598   7.3390  -1.1528  -0.0571
 5BS  OAF  O  OS    0  -0.655   7.6895   1.3259  -0.2997
 5BS  NAC  N  NC2   0  -0.945   7.1697   0.2421   1.9835
 5BS  CAK  C  CR16  0  -0.269   4.3866  -0.5578   0.4242
 5BS  CAI  C  CR16  0  -0.229   3.0249  -0.3735   0.2793
 5BS  H1   H  HCR6  0   0.299  -0.9499  -2.5632   0.5070
 5BS  H2   H  HCH3  0   0.283  -2.9135  -3.8788  -0.1785
 5BS  H3   H  HCH3  0   0.294  -4.0214  -3.4123  -1.4689
 5BS  H4   H  HCH3  0   0.286  -2.3054  -3.0304  -1.6119
 5BS  H7   H  HCR5  0   0.290  -6.8781   2.2936   2.0807
 5BS  H8   H  HCR5  0   0.292  -5.0035   3.0973   0.4838
 5BS  H9   H  HCH3  0   0.302  -2.5302   2.3209  -2.1454
 5BS  H10  H  HCH3  0   0.274  -4.1927   2.6998  -1.7110
 5BS  H11  H  HCH3  0   0.230  -2.8596   3.2087  -0.6549
 5BS  H12  H  HNH1  0   0.386   0.9942   2.0997  -0.6372
 5BS  H13  H  HCR6  0   0.251   3.0765   2.8486  -0.7891
 5BS  H14  H  HCR6  0   0.287   5.4787   2.5051  -0.5352
 5BS  H15  H  HNC2  0   0.436   7.2190   1.1841   2.3535
 5BS  H16  H  HNC2  0   0.426   7.9700  -0.3032   2.2842
 5BS  H17  H  HCR6  0   0.274   4.7518  -1.5191   0.7605
 5BS  H18  H  HCR6  0   0.278   2.3486  -1.1823   0.4988
 5BS  CAA  C  CH3   0  -0.610  -3.1371  -3.1053  -0.9158

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
 5BS  C4   C5   aromatic  1.408  0.020  1.408
 5BS  C4   N3   aromatic  1.316  0.020  1.316
 5BS  C4   NBA  single    1.379  0.020  1.379
 5BS  C5   C6   aromatic  1.381  0.020  1.381
 5BS  C5   NAZ  single    1.411  0.020  1.411
 5BS  C6   N1   aromatic  1.329  0.020  1.329
 5BS  N1   C2   aromatic  1.321  0.020  1.321
 5BS  N3   C2   aromatic  1.332  0.020  1.332
 5BS  CAA  NAZ  single    1.455  0.020  1.455
 5BS  NAZ  CAU  single    1.365  0.020  1.365
 5BS  CAU  OAD  double    1.221  0.020  1.221
 5BS  CAU  CAY  single    1.455  0.020  1.455
 5BS  CAY  SAQ  aromatic  1.723  0.020  1.723
 5BS  CAY  CAW  aromatic  1.378  0.020  1.378
 5BS  SAQ  CAG  aromatic  1.699  0.020  1.699
 5BS  CAG  CAL  aromatic  1.361  0.020  1.361
 5BS  CAL  CAW  aromatic  1.420  0.020  1.420
 5BS  CAW  NBA  single    1.393  0.020  1.393
 5BS  NBA  CAB  single    1.453  0.020  1.453
 5BS  C2   NAP  single    1.367  0.020  1.367
 5BS  NAP  CAR  single    1.381  0.020  1.381
 5BS  CAR  CAH  aromatic  1.401  0.020  1.401
 5BS  CAR  CAI  aromatic  1.400  0.020  1.400
 5BS  CAH  CAJ  aromatic  1.379  0.020  1.379
 5BS  CAJ  CAT  aromatic  1.388  0.020  1.388
 5BS  CAT  SBB  single    1.763  0.020  1.763
 5BS  CAT  CAK  aromatic  1.388  0.020  1.388
 5BS  SBB  OAE  double    1.452  0.020  1.452
 5BS  SBB  OAF  double    1.454  0.020  1.454
 5BS  SBB  NAC  single    1.664  0.020  1.664
 5BS  CAK  CAI  aromatic  1.382  0.020  1.382
 5BS  C6   H1   single    0.930  0.020  1.080
 5BS  CAA  H2   single    0.970  0.020  1.090
 5BS  CAA  H3   single    0.970  0.020  1.090
 5BS  CAA  H4   single    0.970  0.020  1.090
 5BS  CAG  H7   single    0.930  0.020  1.080
 5BS  CAL  H8   single    0.930  0.020  1.080
 5BS  CAB  H9   single    0.970  0.020  1.090
 5BS  CAB  H10  single    0.970  0.020  1.090
 5BS  CAB  H11  single    0.970  0.020  1.090
 5BS  NAP  H12  single    0.860  0.020  1.020
 5BS  CAH  H13  single    0.930  0.020  1.080
 5BS  CAJ  H14  single    0.930  0.020  1.080
 5BS  NAC  H15  single    0.890  0.020  1.040
 5BS  NAC  H16  single    0.890  0.020  1.040
 5BS  CAK  H17  single    0.930  0.020  1.080
 5BS  CAI  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
 5BS  NBA  C4   N3   117.09  3.000
 5BS  NBA  C4   C5   121.98  3.000
 5BS  N3   C4   C5   120.92  3.000
 5BS  NAZ  C5   C6   120.26  3.000
 5BS  NAZ  C5   C4   124.39  3.000
 5BS  C6   C5   C4   114.90  3.000
 5BS  H1   C6   N1   115.74  3.000
 5BS  H1   C6   C5   120.04  3.000
 5BS  N1   C6   C5   124.18  3.000
 5BS  C2   N1   C6   115.64  3.000
 5BS  C2   N3   C4   118.51  3.000
 5BS  CAU  NAZ  CAA  117.09  3.000
 5BS  CAU  NAZ  C5   123.28  3.000
 5BS  CAA  NAZ  C5   117.62  3.000
 5BS  CAY  CAU  OAD  120.96  3.000
 5BS  CAY  CAU  NAZ  117.35  3.000
 5BS  OAD  CAU  NAZ  121.62  3.000
 5BS  CAW  CAY  SAQ  111.41  3.000
 5BS  CAW  CAY  CAU  130.13  3.000
 5BS  SAQ  CAY  CAU  117.29  3.000
 5BS  CAG  SAQ  CAY   91.49  3.000
 5BS  H7   CAG  CAL  126.83  3.000
 5BS  H7   CAG  SAQ  120.31  3.000
 5BS  CAL  CAG  SAQ  112.84  3.000
 5BS  H8   CAL  CAW  125.06  3.000
 5BS  H8   CAL  CAG  122.72  3.000
 5BS  CAW  CAL  CAG  112.20  3.000
 5BS  NBA  CAW  CAL  122.52  3.000
 5BS  NBA  CAW  CAY  125.43  3.000
 5BS  CAL  CAW  CAY  112.04  3.000
 5BS  CAB  NBA  CAW  117.48  3.000
 5BS  CAB  NBA  C4   117.75  3.000
 5BS  CAW  NBA  C4   118.65  3.000
 5BS  H11  CAB  H10  109.11  3.000
 5BS  H11  CAB  H9   108.37  3.000
 5BS  H10  CAB  H9   108.12  3.000
 5BS  H11  CAB  NBA  113.16  3.000
 5BS  H10  CAB  NBA  108.58  3.000
 5BS  H9   CAB  NBA  109.38  3.000
 5BS  NAP  C2   N3   113.73  3.000
 5BS  NAP  C2   N1   120.82  3.000
 5BS  N3   C2   N1   125.45  3.000
 5BS  H12  NAP  CAR  115.55  3.000
 5BS  H12  NAP  C2   112.53  3.000
 5BS  CAR  NAP  C2   131.92  3.000
 5BS  CAI  CAR  CAH  118.76  3.000
 5BS  CAI  CAR  NAP  124.85  3.000
 5BS  CAH  CAR  NAP  116.40  3.000
 5BS  H13  CAH  CAJ  119.07  3.000
 5BS  H13  CAH  CAR  119.77  3.000
 5BS  CAJ  CAH  CAR  121.15  3.000
 5BS  H14  CAJ  CAT  120.91  3.000
 5BS  H14  CAJ  CAH  119.63  3.000
 5BS  CAT  CAJ  CAH  119.47  3.000
 5BS  CAK  CAT  SBB  119.68  3.000
 5BS  CAK  CAT  CAJ  120.13  3.000
 5BS  SBB  CAT  CAJ  120.19  3.000
 5BS  NAC  SBB  OAF  111.54  3.000
 5BS  NAC  SBB  OAE  105.15  3.000
 5BS  OAF  SBB  OAE  119.90  3.000
 5BS  NAC  SBB  CAT  101.47  3.000
 5BS  OAF  SBB  CAT  107.50  3.000
 5BS  OAE  SBB  CAT  109.75  3.000
 5BS  H16  NAC  H15  110.69  3.000
 5BS  H16  NAC  SBB  111.18  3.000
 5BS  H15  NAC  SBB  112.81  3.000
 5BS  H17  CAK  CAI  118.93  3.000
 5BS  H17  CAK  CAT  120.44  3.000
 5BS  CAI  CAK  CAT  120.63  3.000
 5BS  H18  CAI  CAK  119.83  3.000
 5BS  H18  CAI  CAR  120.30  3.000
 5BS  CAK  CAI  CAR  119.87  3.000
 5BS  H4   CAA  H3   108.42  3.000
 5BS  H4   CAA  H2   108.94  3.000
 5BS  H3   CAA  H2   108.06  3.000
 5BS  H4   CAA  NAZ  108.61  3.000
 5BS  H3   CAA  NAZ  109.94  3.000
 5BS  H2   CAA  NAZ  112.78  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
 5BS  CONST_01  N1   C6   C5   C4      0.00   0.0  0
 5BS  CONST_02  N1   C2   N3   C4      0.00   0.0  0
 5BS  CONST_03  C2   N3   C4   C5      0.00   0.0  0
 5BS  CONST_04  C2   N1   C6   C5      0.00   0.0  0
 5BS  CONST_05  N3   C4   C5   C6      0.00   0.0  0
 5BS  CONST_06  N3   C2   N1   C6      0.00   0.0  0
 5BS  CONST_07  CAL  CAG  SAQ  CAY     0.00   0.0  0
 5BS  CONST_08  CAG  CAL  CAW  CAY     0.00   0.0  0
 5BS  CONST_09  CAL  CAW  CAY  SAQ     0.00   0.0  0
 5BS  CONST_10  CAW  CAL  CAG  SAQ     0.00   0.0  0
 5BS  CONST_11  CAW  CAY  SAQ  CAG     0.00   0.0  0
 5BS  CONST_12  CAT  CAJ  CAH  CAR     0.00   0.0  0
 5BS  CONST_13  CAT  CAK  CAI  CAR     0.00   0.0  0
 5BS  CONST_14  CAK  CAI  CAR  CAH     0.00   0.0  0
 5BS  CONST_15  CAK  CAT  CAJ  CAH     0.00   0.0  0
 5BS  CONST_16  CAI  CAR  CAH  CAJ     0.00   0.0  0
 5BS  CONST_17  CAI  CAK  CAT  CAJ     0.00   0.0  0
 5BS  CONST_19  NAP  C2   N3   C4    180.00   0.0  0
 5BS  CONST_20  NAP  C2   N1   C6    180.00   0.0  0
 5BS  CONST_21  CAJ  CAH  CAR  NAP   180.00   0.0  0
 5BS  CONST_22  CAK  CAI  CAR  NAP   180.00   0.0  0
 5BS  CONST_23  SBB  CAT  CAJ  CAH   180.00   0.0  0
 5BS  CONST_24  CAI  CAK  CAT  SBB   180.00   0.0  0
 5BS  CONST_26  CAY  CAU  NAZ  CAA   180.00   0.0  0
 5BS  CONST_27  H1   C6   C5   C4    180.00   0.0  0
 5BS  CONST_28  H7   CAG  SAQ  CAY   180.00   0.0  0
 5BS  CONST_29  H8   CAL  CAW  CAY   180.00   0.0  0
 5BS  CONST_30  H14  CAJ  CAH  CAR   180.00   0.0  0
 5BS  CONST_31  H17  CAK  CAI  CAR   180.00   0.0  0
 5BS  CONST_32  H18  CAI  CAR  CAH   180.00   0.0  0
 5BS  CONST_33  H13  CAH  CAJ  CAT   180.00   0.0  0
 5BS  CONST_34  OAD  CAU  NAZ  CAA     0.00   0.0  0
 5BS  Var_01    CAU  NAZ  C5   C4    -60.75  30.0  1
 5BS  Var_02    CAY  CAW  NBA  C4    -42.43  30.0  1
 5BS  Var_03    CAW  NBA  C4   C5     45.77  30.0  1
 5BS  Var_04    SAQ  CAY  CAU  NAZ  -168.84  30.0  1
 5BS  Var_05    CAR  NAP  C2   N1      1.40  30.0  2
 5BS  Var_06    CAH  CAR  NAP  C2    177.87  30.0  2
 5BS  Var_07    OAE  SBB  CAT  CAJ  -143.38  30.0  2
 5BS  Var_08    H9   CAB  NBA  C4     43.48  30.0  3
 5BS  Var_09    H2   CAA  NAZ  C5     88.78  30.0  3
 5BS  Var_10    H15  NAC  SBB  CAT   -81.71  30.0  3

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
 5BS  plan-1  NAP  0.020
 5BS  plan-1  CAR  0.020
 5BS  plan-1  CAH  0.020
 5BS  plan-1  CAJ  0.020
 5BS  plan-1  CAT  0.020
 5BS  plan-1  SBB  0.020
 5BS  plan-1  CAK  0.020
 5BS  plan-1  CAI  0.020
 5BS  plan-1  H13  0.020
 5BS  plan-1  H14  0.020
 5BS  plan-1  H17  0.020
 5BS  plan-1  H18  0.020
 5BS  plan-2  CAU  0.020
 5BS  plan-2  CAY  0.020
 5BS  plan-2  SAQ  0.020
 5BS  plan-2  CAG  0.020
 5BS  plan-2  CAL  0.020
 5BS  plan-2  CAW  0.020
 5BS  plan-2  NBA  0.020
 5BS  plan-2  H7   0.020
 5BS  plan-2  H8   0.020
 5BS  plan-3  C4   0.020
 5BS  plan-3  C5   0.020
 5BS  plan-3  C6   0.020
 5BS  plan-3  N1   0.020
 5BS  plan-3  N3   0.020
 5BS  plan-3  NAZ  0.020
 5BS  plan-3  NBA  0.020
 5BS  plan-3  C2   0.020
 5BS  plan-3  NAP  0.020
 5BS  plan-3  H1   0.020
 5BS  plan-4  C5   0.020
 5BS  plan-4  NAZ  0.020
 5BS  plan-4  CAU  0.020
 5BS  plan-4  OAD  0.020
 5BS  plan-4  CAY  0.020
 5BS  plan-4  CAA  0.020

