# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 12:52:18 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: (4-{2-[({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}carbamoyl)amino]ethyl}benzyl)propanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc2cc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1
#
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
 88V  88V  '(4-{2-[({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}carbamoyl)amino]ethyl}benzyl)propanedioic acid'  ligand  59  35  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_88V
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
 88V  C23   C  CR16   0  -0.294   -5.5755  -0.3173  -1.0247
 88V  C27   C  CR16   0  -0.295   -5.5095  -0.5873   1.3447
 88V  C24   C  CR16   0  -0.285   -6.8452   0.2355  -0.9269
 88V  C26   C  CR16   0  -0.303   -6.7775  -0.0320   1.4405
 88V  C5    C  CR16   0  -0.300    9.5260  -1.7826   0.5653
 88V  C6    C  CR16   0  -0.351    8.1563  -1.9103   0.5189
 88V  C8    C  CR16   0  -0.349    7.8812   0.4093  -0.1259
 88V  C22   C  CR6    0   0.104   -4.8871  -0.7416   0.1086
 88V  C25   C  CR6    0   0.120   -7.4718   0.3894   0.3079
 88V  C4    C  CR56   0   0.328   10.1044  -0.5500   0.2657
 88V  C7    C  CR6    0   0.368    7.3224  -0.8280   0.1773
 88V  C9    C  CR56   0  -0.219    9.2654   0.5190  -0.0735
 88V  C2    C  CR5    0   0.056   11.6723   0.9628  -0.0385
 88V  C12   C  C      0   0.564    4.9235  -0.2945  -0.2261
 88V  C30   C  C      0   0.413  -11.3583   0.3941   0.6622
 88V  C33   C  C      0   0.422   -9.9312  -0.9511  -0.8715
 88V  C17   C  C      0   0.732   -0.0131  -0.0506  -0.2628
 88V  C1    C  CH3    0  -0.730   13.0158   1.5933  -0.1134
 88V  C21   C  CH2    0  -0.543   -3.4982  -1.3072   0.0085
 88V  C28   C  CH2    0  -0.487   -8.8616   0.9497   0.4227
 88V  C14   C  CH2    0  -0.630    3.5711  -0.9654  -0.1311
 88V  C20   C  CH2    0  -0.236   -2.4421  -0.2065   0.0551
 88V  C15   C  CH2    0  -0.231    2.4277   0.0356  -0.1207
 88V  C29   C  CH1    0  -0.467   -9.9286  -0.1442   0.4391
 88V  N3    N  N      0  -0.398   11.4496  -0.2635   0.2733
 88V  N11   N  NH1    0  -0.750    5.9494  -1.0847   0.1840
 88V  N19   N  NH1    0  -0.686   -1.1162  -0.7832   0.0511
 88V  N16   N  NH1    0  -0.689    1.1734  -0.6755  -0.0187
 88V  O13   O  O      0  -0.467    5.0658   0.8378  -0.6498
 88V  O31   O  O      0  -0.606  -11.5141   1.6185   0.8381
 88V  O34   O  O      0  -0.626  -10.0713  -0.2844  -1.9207
 88V  O18   O  O      0  -0.547   -0.0784   1.0649  -0.7681
 88V  O32   O  OC    -1  -0.627  -12.2649  -0.4663   0.6511
 88V  O35   O  OC    -1  -0.624   -9.8109  -2.1905  -0.8027
 88V  S10   S  S2     0   0.204   10.2397   1.9151  -0.3837
 88V  H23   H  HCR6   0   0.238   -5.1157  -0.4267  -2.0008
 88V  H24   H  HCR6   0   0.235   -7.3644   0.5422  -1.8264
 88V  H27   H  HCR6   0   0.239   -4.9983  -0.9070   2.2459
 88V  H26   H  HCR6   0   0.236   -7.2366   0.0776   2.4169
 88V  H8    H  HCR6   0   0.294    7.2721   1.2590  -0.3858
 88V  H211  H  HCH2   0   0.246   -3.3286  -2.0076   0.8316
 88V  H212  H  HCH2   0   0.249   -3.3838  -1.8747  -0.9185
 88V  H281  H  HCH2   0   0.218   -8.9362   1.5405   1.3386
 88V  H282  H  HCH2   0   0.217   -9.0551   1.6334  -0.4049
 88V  H11   H  HNH1   0   0.420    5.6932  -2.0042   0.5116
 88V  H11C  H  HCH3   0   0.268   13.1887   2.0344  -1.0952
 88V  H12C  H  HCH3   0   0.269   13.1153   2.3897   0.6249
 88V  H13C  H  HCH3   0   0.268   13.7828   0.8457   0.0752
 88V  H141  H  HCH2   0   0.294    3.4664  -1.6410  -0.9864
 88V  H142  H  HCH2   0   0.271    3.5331  -1.5949   0.7624
 88V  H29   H  HCH1   0   0.201   -9.7097  -0.8302   1.2668
 88V  H19   H  HNH1   0   0.387   -0.9907  -1.6022   0.6252
 88V  H16   H  HNH1   0   0.389    1.1644  -1.4856   0.5818
 88V  H201  H  HCH2   0   0.241   -2.5520   0.4422  -0.8138
 88V  H202  H  HCH2   0   0.226   -2.6032   0.4184   0.9417
 88V  H151  H  HCH2   0   0.231    2.5578   0.7415   0.7069
 88V  H152  H  HCH2   0   0.246    2.4337   0.6155  -1.0415
 88V  H5    H  HCR6   0   0.269   10.1470  -2.6275   0.8320
 88V  H6    H  HCR6   0   0.276    7.7078  -2.8680   0.7534

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
 88V  C23  C24   aromatic  1.388  0.020  1.388
 88V  C23  C22   aromatic  1.392  0.020  1.392
 88V  C27  C26   aromatic  1.388  0.020  1.388
 88V  C27  C22   aromatic  1.392  0.020  1.392
 88V  C24  C25   aromatic  1.393  0.020  1.393
 88V  C26  C25   aromatic  1.394  0.020  1.394
 88V  C5   C6    aromatic  1.376  0.020  1.376
 88V  C5   C4    aromatic  1.394  0.020  1.394
 88V  C6   C7    aromatic  1.408  0.020  1.408
 88V  C8   C7    aromatic  1.391  0.020  1.391
 88V  C8   C9    aromatic  1.390  0.020  1.390
 88V  C22  C21   single    1.503  0.020  1.503
 88V  C25  C28   single    1.503  0.020  1.503
 88V  C4   C9    aromatic  1.401  0.020  1.401
 88V  C4   N3    aromatic  1.375  0.020  1.375
 88V  C7   N11   single    1.397  0.020  1.397
 88V  C9   S10   aromatic  1.730  0.020  1.730
 88V  C2   C1    single    1.486  0.020  1.486
 88V  C2   N3    aromatic  1.285  0.020  1.285
 88V  C2   S10   aromatic  1.755  0.020  1.755
 88V  C12  C14   single    1.513  0.020  1.513
 88V  C12  N11   single    1.358  0.020  1.358
 88V  C12  O13   double    1.217  0.020  1.217
 88V  C30  C29   single    1.544  0.020  1.544
 88V  C30  O31   deloc     1.247  0.020  1.247
 88V  C30  O32   deloc     1.250  0.020  1.250
 88V  C33  C29   single    1.539  0.020  1.539
 88V  C33  O34   deloc     1.251  0.020  1.251
 88V  C33  O35   deloc     1.247  0.020  1.247
 88V  C17  N19   single    1.361  0.020  1.361
 88V  C17  N16   single    1.363  0.020  1.363
 88V  C17  O18   double    1.226  0.020  1.226
 88V  C21  C20   single    1.526  0.020  1.526
 88V  C28  C29   single    1.528  0.020  1.528
 88V  C14  C15   single    1.520  0.020  1.520
 88V  C20  N19   single    1.446  0.020  1.446
 88V  C15  N16   single    1.445  0.020  1.445
 88V  C23  H23   single    0.930  0.020  1.080
 88V  C24  H24   single    0.930  0.020  1.080
 88V  C27  H27   single    0.930  0.020  1.080
 88V  C26  H26   single    0.930  0.020  1.080
 88V  C5   H5    single    0.930  0.020  1.080
 88V  C6   H6    single    0.930  0.020  1.080
 88V  C8   H8    single    0.930  0.020  1.080
 88V  C21  H211  single    0.970  0.020  1.090
 88V  C21  H212  single    0.970  0.020  1.090
 88V  C28  H281  single    0.970  0.020  1.090
 88V  C28  H282  single    0.970  0.020  1.090
 88V  N11  H11   single    0.860  0.020  1.020
 88V  C1   H11C  single    0.970  0.020  1.090
 88V  C1   H12C  single    0.970  0.020  1.090
 88V  C1   H13C  single    0.970  0.020  1.090
 88V  C14  H141  single    0.970  0.020  1.090
 88V  C14  H142  single    0.970  0.020  1.090
 88V  C29  H29   single    0.970  0.020  1.090
 88V  N19  H19   single    0.890  0.020  1.040
 88V  N16  H16   single    0.890  0.020  1.040
 88V  C20  H201  single    0.970  0.020  1.090
 88V  C20  H202  single    0.970  0.020  1.090
 88V  C15  H151  single    0.970  0.020  1.090
 88V  C15  H152  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
 88V  H23   C23  C22   119.49  3.000
 88V  H23   C23  C24   119.43  3.000
 88V  C22   C23  C24   121.08  3.000
 88V  H27   C27  C22   119.63  3.000
 88V  H27   C27  C26   119.43  3.000
 88V  C22   C27  C26   120.94  3.000
 88V  H24   C24  C25   119.29  3.000
 88V  H24   C24  C23   119.52  3.000
 88V  C25   C24  C23   121.18  3.000
 88V  H26   C26  C25   119.35  3.000
 88V  H26   C26  C27   119.31  3.000
 88V  C25   C26  C27   121.34  3.000
 88V  H5    C5   C4    120.35  3.000
 88V  H5    C5   C6    120.47  3.000
 88V  C4    C5   C6    119.18  3.000
 88V  H6    C6   C7    119.13  3.000
 88V  H6    C6   C5    119.12  3.000
 88V  C7    C6   C5    121.74  3.000
 88V  H8    C8   C9    120.67  3.000
 88V  H8    C8   C7    121.80  3.000
 88V  C9    C8   C7    117.53  3.000
 88V  C21   C22  C27   120.92  3.000
 88V  C21   C22  C23   121.16  3.000
 88V  C27   C22  C23   117.89  3.000
 88V  C28   C25  C26   120.75  3.000
 88V  C28   C25  C24   121.65  3.000
 88V  C26   C25  C24   117.57  3.000
 88V  N3    C4   C9    115.35  3.000
 88V  N3    C4   C5    126.07  3.000
 88V  C9    C4   C5    118.58  3.000
 88V  N11   C7   C8    124.01  3.000
 88V  N11   C7   C6    116.08  3.000
 88V  C8    C7   C6    119.91  3.000
 88V  S10   C9   C4    108.78  3.000
 88V  S10   C9   C8    128.16  3.000
 88V  C4    C9   C8    123.07  3.000
 88V  S10   C2   N3    115.10  3.000
 88V  S10   C2   C1    119.87  3.000
 88V  N3    C2   C1    125.03  3.000
 88V  O13   C12  N11   123.92  3.000
 88V  O13   C12  C14   122.61  3.000
 88V  N11   C12  C14   113.46  3.000
 88V  O32   C30  O31   125.91  3.000
 88V  O32   C30  C29   115.50  3.000
 88V  O31   C30  C29   118.59  3.000
 88V  O35   C33  O34   125.92  3.000
 88V  O35   C33  C29   118.29  3.000
 88V  O34   C33  C29   115.78  3.000
 88V  O18   C17  N16   122.49  3.000
 88V  O18   C17  N19   122.79  3.000
 88V  N16   C17  N19   114.68  3.000
 88V  H13C  C1   H12C  108.67  3.000
 88V  H13C  C1   H11C  108.82  3.000
 88V  H12C  C1   H11C  107.44  3.000
 88V  H13C  C1   C2    109.71  3.000
 88V  H12C  C1   C2    110.99  3.000
 88V  H11C  C1   C2    111.13  3.000
 88V  H212  C21  H211  106.83  3.000
 88V  H212  C21  C20   109.15  3.000
 88V  H211  C21  C20   109.36  3.000
 88V  H212  C21  C22   110.40  3.000
 88V  H211  C21  C22   109.52  3.000
 88V  C20   C21  C22   111.47  3.000
 88V  H282  C28  H281  106.55  3.000
 88V  H282  C28  C29   109.45  3.000
 88V  H281  C28  C29   109.29  3.000
 88V  H282  C28  C25   109.87  3.000
 88V  H281  C28  C25   109.20  3.000
 88V  C29   C28  C25   112.31  3.000
 88V  H142  C14  H141  106.25  3.000
 88V  H142  C14  C15   110.33  3.000
 88V  H141  C14  C15   109.87  3.000
 88V  H142  C14  C12   109.73  3.000
 88V  H141  C14  C12   108.06  3.000
 88V  C15   C14  C12   112.39  3.000
 88V  H202  C20  H201  106.89  3.000
 88V  H202  C20  N19   111.37  3.000
 88V  H201  C20  N19   109.13  3.000
 88V  H202  C20  C21   109.52  3.000
 88V  H201  C20  C21   109.58  3.000
 88V  N19   C20  C21   110.29  3.000
 88V  H152  C15  H151  107.17  3.000
 88V  H152  C15  N16   109.07  3.000
 88V  H151  C15  N16   111.52  3.000
 88V  H152  C15  C14   109.94  3.000
 88V  H151  C15  C14   109.89  3.000
 88V  N16   C15  C14   109.22  3.000
 88V  H29   C29  C28   108.44  3.000
 88V  H29   C29  C33   108.36  3.000
 88V  C28   C29  C33   111.55  3.000
 88V  H29   C29  C30   107.08  3.000
 88V  C28   C29  C30   113.49  3.000
 88V  C33   C29  C30   107.71  3.000
 88V  C2    N3   C4    111.54  3.000
 88V  H11   N11  C12   115.87  3.000
 88V  H11   N11  C7    114.75  3.000
 88V  C12   N11  C7    129.34  3.000
 88V  H19   N19  C20   115.89  3.000
 88V  H19   N19  C17   117.89  3.000
 88V  C20   N19  C17   121.95  3.000
 88V  H16   N16  C15   116.42  3.000
 88V  H16   N16  C17   117.85  3.000
 88V  C15   N16  C17   121.14  3.000
 88V  C2    S10  C9     89.23  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
 88V  CONST_01  C26   C25  C24  C23     0.00   0.0  0
 88V  CONST_02  C26   C27  C22  C23     0.00   0.0  0
 88V  CONST_03  C24   C25  C26  C27     0.00   0.0  0
 88V  CONST_04  C24   C23  C22  C27     0.00   0.0  0
 88V  CONST_05  C8    C7   C6   C5      0.00   0.0  0
 88V  CONST_06  C8    C9   C4   C5      0.00   0.0  0
 88V  CONST_07  S10   C9   C4   C5    180.00   0.0  0
 88V  CONST_08  C2    N3   C4   C5    180.00   0.0  0
 88V  CONST_09  C9    C4   C5   C6      0.00   0.0  0
 88V  CONST_10  N3    C4   C5   C6    180.00   0.0  0
 88V  CONST_11  C9    C8   C7   C6      0.00   0.0  0
 88V  CONST_12  N3    C4   C9   C8    180.00   0.0  0
 88V  CONST_13  C2    S10  C9   C8    180.00   0.0  0
 88V  CONST_14  C25   C24  C23  C22     0.00   0.0  0
 88V  CONST_15  C25   C26  C27  C22     0.00   0.0  0
 88V  CONST_16  C7    C6   C5   C4      0.00   0.0  0
 88V  CONST_17  C7    C8   C9   C4      0.00   0.0  0
 88V  CONST_18  C2    S10  C9   C4      0.00   0.0  0
 88V  CONST_19  S10   C2   N3   C4      0.00   0.0  0
 88V  CONST_20  S10   C9   C8   C7    180.00   0.0  0
 88V  CONST_21  C2    N3   C4   C9      0.00   0.0  0
 88V  CONST_22  N3    C2   S10  C9      0.00   0.0  0
 88V  CONST_23  S10   C9   C4   N3      0.00   0.0  0
 88V  CONST_24  C28   C25  C24  C23   180.00   0.0  0
 88V  CONST_25  C28   C25  C26  C27   180.00   0.0  0
 88V  CONST_26  C21   C22  C23  C24   180.00   0.0  0
 88V  CONST_27  C21   C22  C27  C26   180.00   0.0  0
 88V  CONST_28  N11   C7   C6   C5    180.00   0.0  0
 88V  CONST_29  C1    C2   N3   C4    180.00   0.0  0
 88V  CONST_30  N11   C7   C8   C9    180.00   0.0  0
 88V  CONST_31  C1    C2   S10  C9    180.00   0.0  0
 88V  CONST_32  H27   C27  C22  C23   180.00   0.0  0
 88V  CONST_33  H23   C23  C22  C27   180.00   0.0  0
 88V  CONST_34  H26   C26  C25  C24   180.00   0.0  0
 88V  CONST_35  H24   C24  C25  C26   180.00   0.0  0
 88V  CONST_36  H8    C8   C7   C6    180.00   0.0  0
 88V  CONST_37  H6    C6   C7   C8    180.00   0.0  0
 88V  CONST_38  H5    C5   C6   C7    180.00   0.0  0
 88V  CONST_39  C12   N11  C7   C6    180.00   0.0  0
 88V  CONST_40  C12   N11  C7   C8      0.00   0.0  0
 88V  CONST_41  H11   N11  C7   C6      0.00   0.0  0
 88V  CONST_42  C14   C12  N11  C7    180.00   0.0  0
 88V  CONST_43  O13   C12  N11  C7      0.00   0.0  0
 88V  CONST_44  O18   C17  N19  C20     0.00   0.0  0
 88V  CONST_45  O18   C17  N16  C15     0.00   0.0  0
 88V  CONST_46  N16   C17  N19  C20   180.00   0.0  0
 88V  CONST_47  N19   C17  N16  C15   180.00   0.0  0
 88V  CONST_48  H19   N19  C17  O18   180.00   0.0  0
 88V  CONST_49  H16   N16  C17  O18   180.00   0.0  0
 88V  Var_01    C20   C21  C22  C23    86.97  30.0  2
 88V  Var_02    C29   C28  C25  C24    93.30  30.0  2
 88V  Var_03    H11C  C1   C2   N3    123.84  30.0  2
 88V  Var_04    N19   C20  C21  C22   176.02  30.0  3
 88V  Var_05    C30   C29  C28  C25   175.68  30.0  3
 88V  Var_06    N16   C15  C14  C12  -179.58  30.0  3
 88V  Var_07    O34   C33  C29  C30    69.48  30.0  3
 88V  Var_08    O31   C30  C29  C33  -125.79  30.0  3
 88V  Var_09    C21   C20  N19  C17   162.40  30.0  1
 88V  Var_10    C14   C15  N16  C17  -166.37  30.0  1
 88V  Var_11    N11   C12  C14  C15   160.14  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
 88V  plan-1  C23  0.020
 88V  plan-1  C27  0.020
 88V  plan-1  C24  0.020
 88V  plan-1  C26  0.020
 88V  plan-1  C22  0.020
 88V  plan-1  C25  0.020
 88V  plan-1  C21  0.020
 88V  plan-1  C28  0.020
 88V  plan-1  H23  0.020
 88V  plan-1  H24  0.020
 88V  plan-1  H27  0.020
 88V  plan-1  H26  0.020
 88V  plan-2  C30  0.020
 88V  plan-2  C29  0.020
 88V  plan-2  O31  0.020
 88V  plan-2  O32  0.020
 88V  plan-3  C33  0.020
 88V  plan-3  C29  0.020
 88V  plan-3  O34  0.020
 88V  plan-3  O35  0.020
 88V  plan-4  C5   0.020
 88V  plan-4  C6   0.020
 88V  plan-4  C8   0.020
 88V  plan-4  C4   0.020
 88V  plan-4  C7   0.020
 88V  plan-4  C9   0.020
 88V  plan-4  C2   0.020
 88V  plan-4  C1   0.020
 88V  plan-4  N3   0.020
 88V  plan-4  N11  0.020
 88V  plan-4  S10  0.020
 88V  plan-4  H8   0.020
 88V  plan-4  H5   0.020
 88V  plan-4  H6   0.020
 88V  plan-5  C7   0.020
 88V  plan-5  C12  0.020
 88V  plan-5  C14  0.020
 88V  plan-5  N11  0.020
 88V  plan-5  O13  0.020
 88V  plan-5  H11  0.020
 88V  plan-6  C17  0.020
 88V  plan-6  C20  0.020
 88V  plan-6  C15  0.020
 88V  plan-6  N19  0.020
 88V  plan-6  N16  0.020
 88V  plan-6  O18  0.020
 88V  plan-6  H19  0.020
 88V  plan-6  H16  0.020

