# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 10:34:36 2021
#   Inital geometry file: a 126 line input string
#   Ligand name: 6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1Nc2ccc(cc2O1)[S](=O)(=O)N3CCN(CC3)C(=O)c4ccc5[nH]ccc5c4
#
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
 MKB  MKB  6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one  ligand  48  30  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MKB
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
 MKB  C02  C  C     0   0.423  -1.5259  15.4458  -15.8775
 MKB  C04  C  CH2   0  -0.308  -2.9524  15.7315  -17.8318
 MKB  C05  C  CH2   0  -0.315  -3.9897  14.6440  -18.0523
 MKB  C07  C  CH2   0  -0.312  -4.9419  15.1650  -15.8745
 MKB  C08  C  CH2   0  -0.296  -3.8810  16.2387  -15.6706
 MKB  C12  C  CR6   0  -0.253  -6.3177  12.4961  -17.2218
 MKB  C13  C  CR16  0  -0.264  -5.6094  11.6540  -18.0763
 MKB  C14  C  CR16  0  -0.201  -5.2781  10.3608  -17.6900
 MKB  C15  C  CR56  0   0.249  -5.6876   9.9581  -16.4340
 MKB  C17  C  CR5   0   0.668  -6.1377   8.9136  -14.5001
 MKB  C20  C  CR56  0   0.384  -6.4025  10.8117  -15.6025
 MKB  C21  C  CR16  0  -0.325  -6.7441  12.0899  -15.9554
 MKB  C22  C  CR6   0  -0.010  -1.2241  15.8160  -14.4624
 MKB  C23  C  CR16  0  -0.282  -0.7054  14.8248  -13.6070
 MKB  C24  C  CR16  0  -0.313  -0.3143  15.1189  -12.3179
 MKB  C25  C  CR56  0   0.236  -0.4152  16.4383  -11.9005
 MKB  C27  C  CR15  0   0.021  -0.3579  18.3561  -10.7670
 MKB  C28  C  CR15  0  -0.365  -0.8669  18.6744  -11.9913
 MKB  C29  C  CR56  0   0.001  -0.9164  17.4584  -12.7410
 MKB  C30  C  CR16  0  -0.356  -1.3277  17.1292  -14.0339
 MKB  N03  N  NT    0  -0.544  -2.6815  15.9212  -16.4221
 MKB  N06  N  N     0  -0.532  -5.2003  14.9899  -17.3049
 MKB  N16  N  NR15  0  -0.697  -5.5446   8.7937  -15.7217
 MKB  N26  N  NR15  0  -0.684  -0.0867  17.0170  -10.7123
 MKB  O01  O  O     0  -0.139  -0.7252  14.7836  -16.5174
 MKB  O10  O  OS    0  -0.531  -6.6832  14.2162  -19.1608
 MKB  O11  O  OS    0  -0.721  -7.6545  14.7239  -16.8972
 MKB  O18  O  O     0  -0.454  -6.2078   8.1325  -13.5924
 MKB  O19  O  O     0  -0.495  -6.6853  10.1638  -14.4410
 MKB  S09  S  S     0   1.357  -6.5838  14.1739  -17.7123
 MKB  H1   H  HCH2  0   0.275  -2.0390  15.4676  -18.3574
 MKB  H2   H  HCH2  0   0.273  -3.3226  16.6738  -18.2448
 MKB  H3   H  HCH2  0   0.280  -4.2137  14.5790  -19.1152
 MKB  H4   H  HCH2  0   0.240  -3.5843  13.6781  -17.7231
 MKB  H5   H  HCH2  0   0.297  -5.8502  15.4807  -15.3655
 MKB  H6   H  HCH2  0   0.247  -4.5997  14.2261  -15.4183
 MKB  H7   H  HCH2  0   0.272  -3.6678  16.3007  -14.6078
 MKB  H8   H  HCH2  0   0.226  -4.2667  17.2096  -15.9922
 MKB  H9   H  HCR6  0   0.255  -5.3124  11.9947  -19.0584
 MKB  H10  H  HCR6  0   0.288  -4.7286   9.7051  -18.3496
 MKB  H11  H  HCR6  0   0.288  -7.3139  12.7299  -15.2963
 MKB  H12  H  HCR6  0   0.262  -0.6198  13.8080  -13.9674
 MKB  H13  H  HCR6  0   0.262   0.0695  14.3466  -11.6638
 MKB  H14  H  HCR5  0   0.277  -0.1598  18.9877   -9.9162
 MKB  H15  H  HCR5  0   0.261  -1.1727  19.6549  -12.3183
 MKB  H16  H  HCR6  0   0.253  -1.7015  17.9001  -14.6976
 MKB  H17  H  HNR5  0   0.449  -5.0462   7.9686  -16.0154
 MKB  H18  H  HNR5  0   0.358   0.3051  16.5393   -9.9192

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
 MKB  O10  S09  double    1.453  0.020  1.453
 MKB  C13  C14  aromatic  1.390  0.020  1.390
 MKB  C13  C12  aromatic  1.393  0.020  1.393
 MKB  C14  C15  aromatic  1.381  0.020  1.381
 MKB  C05  C04  single    1.519  0.020  1.519
 MKB  C05  N06  single    1.464  0.020  1.464
 MKB  C04  N03  single    1.448  0.020  1.448
 MKB  S09  C12  single    1.768  0.020  1.768
 MKB  S09  N06  single    1.657  0.020  1.657
 MKB  S09  O11  double    1.454  0.020  1.454
 MKB  C12  C21  aromatic  1.397  0.020  1.397
 MKB  N06  C07  single    1.464  0.020  1.464
 MKB  C15  N16  single    1.372  0.020  1.372
 MKB  C15  C20  aromatic  1.390  0.020  1.390
 MKB  O01  C02  double    1.220  0.020  1.220
 MKB  N03  C02  single    1.363  0.020  1.363
 MKB  N03  C08  single    1.451  0.020  1.451
 MKB  N16  C17  single    1.363  0.020  1.363
 MKB  C21  C20  aromatic  1.369  0.020  1.369
 MKB  C07  C08  single    1.523  0.020  1.523
 MKB  C02  C22  single    1.494  0.020  1.494
 MKB  C20  O19  single    1.360  0.020  1.360
 MKB  C17  O19  single    1.366  0.020  1.366
 MKB  C17  O18  double    1.200  0.020  1.200
 MKB  C22  C30  aromatic  1.385  0.020  1.385
 MKB  C22  C23  aromatic  1.408  0.020  1.408
 MKB  C30  C29  aromatic  1.396  0.020  1.396
 MKB  C23  C24  aromatic  1.379  0.020  1.379
 MKB  C29  C28  aromatic  1.429  0.020  1.429
 MKB  C29  C25  aromatic  1.414  0.020  1.414
 MKB  C24  C25  aromatic  1.388  0.020  1.388
 MKB  C28  C27  aromatic  1.364  0.020  1.364
 MKB  C25  N26  aromatic  1.362  0.020  1.362
 MKB  C27  N26  aromatic  1.367  0.020  1.367
 MKB  C04  H1   single    0.970  0.020  1.090
 MKB  C04  H2   single    0.970  0.020  1.090
 MKB  C05  H3   single    0.970  0.020  1.090
 MKB  C05  H4   single    0.970  0.020  1.090
 MKB  C07  H5   single    0.970  0.020  1.090
 MKB  C07  H6   single    0.970  0.020  1.090
 MKB  C08  H7   single    0.970  0.020  1.090
 MKB  C08  H8   single    0.970  0.020  1.090
 MKB  C13  H9   single    0.930  0.020  1.080
 MKB  C14  H10  single    0.930  0.020  1.080
 MKB  C21  H11  single    0.930  0.020  1.080
 MKB  C23  H12  single    0.930  0.020  1.080
 MKB  C24  H13  single    0.930  0.020  1.080
 MKB  C27  H14  single    0.930  0.020  1.080
 MKB  C28  H15  single    0.930  0.020  1.080
 MKB  C30  H16  single    0.930  0.020  1.080
 MKB  N16  H17  single    0.860  0.020  1.020
 MKB  N26  H18  single    0.860  0.020  1.020

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
 MKB  O01  C02  N03  122.42  3.000
 MKB  N03  C02  C22  117.61  3.000
 MKB  O01  C02  C22  119.92  3.000
 MKB  H2   C04  H1   108.14  3.000
 MKB  H2   C04  N03  108.55  3.000
 MKB  H1   C04  N03  110.22  3.000
 MKB  H2   C04  C05  109.33  3.000
 MKB  H1   C04  C05  109.27  3.000
 MKB  N03  C04  C05  111.28  3.000
 MKB  H4   C05  H3   108.44  3.000
 MKB  H4   C05  N06  111.11  3.000
 MKB  H3   C05  N06  110.03  3.000
 MKB  H4   C05  C04  109.52  3.000
 MKB  H3   C05  C04  108.97  3.000
 MKB  N06  C05  C04  108.75  3.000
 MKB  H6   C07  H5   108.29  3.000
 MKB  H6   C07  N06  111.01  3.000
 MKB  H5   C07  N06  110.14  3.000
 MKB  H6   C07  C08  109.27  3.000
 MKB  H5   C07  C08  108.32  3.000
 MKB  N06  C07  C08  109.75  3.000
 MKB  H8   C08  H7   107.86  3.000
 MKB  H8   C08  N03  109.50  3.000
 MKB  H7   C08  N03  110.93  3.000
 MKB  H8   C08  C07  109.94  3.000
 MKB  H7   C08  C07  107.94  3.000
 MKB  N03  C08  C07  110.63  3.000
 MKB  S09  C12  C21  118.79  3.000
 MKB  C21  C12  C13  122.38  3.000
 MKB  S09  C12  C13  118.68  3.000
 MKB  H9   C13  C14  118.70  3.000
 MKB  H9   C13  C12  120.42  3.000
 MKB  C14  C13  C12  120.88  3.000
 MKB  H10  C14  C15  121.95  3.000
 MKB  H10  C14  C13  121.09  3.000
 MKB  C15  C14  C13  116.96  3.000
 MKB  N16  C15  C20  105.32  3.000
 MKB  C20  C15  C14  121.17  3.000
 MKB  N16  C15  C14  133.51  3.000
 MKB  O19  C17  O18  122.66  3.000
 MKB  O18  C17  N16  130.26  3.000
 MKB  O19  C17  N16  107.07  3.000
 MKB  O19  C20  C21  127.81  3.000
 MKB  O19  C20  C15  108.99  3.000
 MKB  C21  C20  C15  123.20  3.000
 MKB  H11  C21  C20  121.81  3.000
 MKB  H11  C21  C12  122.79  3.000
 MKB  C20  C21  C12  115.40  3.000
 MKB  C30  C22  C23  120.46  3.000
 MKB  C23  C22  C02  118.39  3.000
 MKB  C30  C22  C02  120.86  3.000
 MKB  H12  C23  C24  119.30  3.000
 MKB  H12  C23  C22  119.22  3.000
 MKB  C24  C23  C22  121.48  3.000
 MKB  H13  C24  C25  121.50  3.000
 MKB  H13  C24  C23  120.89  3.000
 MKB  C25  C24  C23  117.61  3.000
 MKB  N26  C25  C29  107.32  3.000
 MKB  N26  C25  C24  130.46  3.000
 MKB  C29  C25  C24  122.22  3.000
 MKB  H14  C27  N26  120.39  3.000
 MKB  H14  C27  C28  129.83  3.000
 MKB  N26  C27  C28  109.78  3.000
 MKB  H15  C28  C29  127.22  3.000
 MKB  H15  C28  C27  126.20  3.000
 MKB  C29  C28  C27  106.58  3.000
 MKB  C30  C29  C28  134.15  3.000
 MKB  C28  C29  C25  106.84  3.000
 MKB  C30  C29  C25  119.01  3.000
 MKB  H16  C30  C29  120.07  3.000
 MKB  H16  C30  C22  120.71  3.000
 MKB  C29  C30  C22  119.21  3.000
 MKB  C08  N03  C04  112.23  3.000
 MKB  C08  N03  C02  124.78  3.000
 MKB  C04  N03  C02  120.12  3.000
 MKB  S09  N06  C07  116.52  3.000
 MKB  C07  N06  C05  112.40  3.000
 MKB  S09  N06  C05  116.64  3.000
 MKB  H17  N16  C17  123.25  3.000
 MKB  H17  N16  C15  126.51  3.000
 MKB  C17  N16  C15  110.19  3.000
 MKB  H18  N26  C27  125.04  3.000
 MKB  H18  N26  C25  125.48  3.000
 MKB  C27  N26  C25  109.48  3.000
 MKB  C20  O19  C17  108.41  3.000
 MKB  O11  S09  O10  119.85  3.000
 MKB  O11  S09  N06  106.90  3.000
 MKB  O10  S09  N06  106.74  3.000
 MKB  O11  S09  C12  108.32  3.000
 MKB  N06  S09  C12  105.87  3.000
 MKB  O10  S09  C12  108.34  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
 MKB  CONST_01  C15  C14  C13  C12    0.00   0.0  0
 MKB  CONST_02  C15  C20  C21  C12    0.00   0.0  0
 MKB  CONST_03  C20  C15  C14  C13    0.00   0.0  0
 MKB  CONST_04  C20  C21  C12  C13    0.00   0.0  0
 MKB  CONST_05  C21  C12  C13  C14    0.00   0.0  0
 MKB  CONST_06  C21  C20  C15  C14    0.00   0.0  0
 MKB  CONST_07  C28  C29  C30  C22  180.00   0.0  0
 MKB  CONST_08  C25  C29  C30  C22    0.00   0.0  0
 MKB  CONST_09  C25  C24  C23  C22    0.00   0.0  0
 MKB  CONST_10  C29  C30  C22  C23    0.00   0.0  0
 MKB  CONST_11  C29  C25  C24  C23    0.00   0.0  0
 MKB  CONST_12  N26  C25  C24  C23  180.00   0.0  0
 MKB  CONST_13  C30  C22  C23  C24    0.00   0.0  0
 MKB  CONST_14  C30  C29  C25  C24    0.00   0.0  0
 MKB  CONST_15  C28  C29  C25  C24  180.00   0.0  0
 MKB  CONST_16  C27  N26  C25  C24  180.00   0.0  0
 MKB  CONST_17  C27  C28  C29  C25    0.00   0.0  0
 MKB  CONST_18  C28  C27  N26  C25    0.00   0.0  0
 MKB  CONST_19  C30  C29  C28  C27  180.00   0.0  0
 MKB  CONST_20  C29  C25  N26  C27    0.00   0.0  0
 MKB  CONST_21  N26  C25  C29  C28    0.00   0.0  0
 MKB  CONST_22  N26  C27  C28  C29    0.00   0.0  0
 MKB  CONST_23  N26  C25  C29  C30  180.00   0.0  0
 MKB  CONST_24  C29  C30  C22  C02  180.00   0.0  0
 MKB  CONST_25  C24  C23  C22  C02  180.00   0.0  0
 MKB  CONST_26  S09  C12  C13  C14  180.00   0.0  0
 MKB  CONST_27  S09  C12  C21  C20  180.00   0.0  0
 MKB  CONST_28  C22  C02  N03  C04  180.00   0.0  0
 MKB  CONST_30  H10  C14  C13  C12  180.00   0.0  0
 MKB  CONST_31  H11  C21  C12  C13  180.00   0.0  0
 MKB  CONST_32  H9   C13  C14  C15  180.00   0.0  0
 MKB  CONST_33  H13  C24  C23  C22  180.00   0.0  0
 MKB  CONST_34  H16  C30  C22  C23  180.00   0.0  0
 MKB  CONST_35  H18  N26  C25  C24    0.00   0.0  0
 MKB  CONST_36  H15  C28  C29  C25  180.00   0.0  0
 MKB  CONST_37  H12  C23  C24  C25  180.00   0.0  0
 MKB  CONST_38  H14  C27  N26  C25  180.00   0.0  0
 MKB  CONST_39  O01  C02  N03  C04    0.00   0.0  0
 MKB  Var_01    C07  N06  C05  C04  -57.50  30.0  1
 MKB  Var_02    C07  C08  N03  C04   55.86  30.0  1
 MKB  Var_03    C08  N03  C04  C05  -56.98  30.0  1
 MKB  Var_04    C08  C07  N06  C05   57.32  30.0  1
 MKB  Var_05    N06  C05  C04  N03   56.28  30.0  1
 MKB  Var_06    N06  C07  C08  N03  -54.98  30.0  1
 MKB  Var_07    C12  S09  N06  C05   67.46  30.0  2
 MKB  Var_08    N06  S09  C12  C13  -82.70  30.0  2
 MKB  Var_09    N03  C02  C22  C23  138.09  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
 MKB  plan-1  C12  0.020
 MKB  plan-1  C13  0.020
 MKB  plan-1  C14  0.020
 MKB  plan-1  C15  0.020
 MKB  plan-1  C17  0.020
 MKB  plan-1  C20  0.020
 MKB  plan-1  C21  0.020
 MKB  plan-1  N16  0.020
 MKB  plan-1  O18  0.020
 MKB  plan-1  O19  0.020
 MKB  plan-1  S09  0.020
 MKB  plan-1  H9   0.020
 MKB  plan-1  H10  0.020
 MKB  plan-1  H11  0.020
 MKB  plan-1  H17  0.020
 MKB  plan-2  C02  0.020
 MKB  plan-2  C22  0.020
 MKB  plan-2  C23  0.020
 MKB  plan-2  C24  0.020
 MKB  plan-2  C25  0.020
 MKB  plan-2  C27  0.020
 MKB  plan-2  C28  0.020
 MKB  plan-2  C29  0.020
 MKB  plan-2  C30  0.020
 MKB  plan-2  N26  0.020
 MKB  plan-2  H12  0.020
 MKB  plan-2  H13  0.020
 MKB  plan-2  H14  0.020
 MKB  plan-2  H15  0.020
 MKB  plan-2  H16  0.020
 MKB  plan-2  H18  0.020
 MKB  plan-3  C02  0.020
 MKB  plan-3  C04  0.020
 MKB  plan-3  C08  0.020
 MKB  plan-3  C22  0.020
 MKB  plan-3  N03  0.020
 MKB  plan-3  O01  0.020

