# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 20:48:10 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  61  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  -0.287   -5.4556   0.0520  -0.8909
 88V  C27   C  CR16  0  -0.298   -5.6335  -0.6861   1.3741
 88V  C24   C  CR16  0  -0.286   -6.7281   0.6007  -0.8127
 88V  C26   C  CR16  0  -0.285   -6.9058  -0.1400   1.4524
 88V  C5    C  CR16  0  -0.300    9.5097  -1.8564   0.5125
 88V  C6    C  CR16  0  -0.351    8.1369  -1.9560   0.5031
 88V  C8    C  CR16  0  -0.349    7.8926   0.3640  -0.1527
 88V  C22   C  CR6   0   0.111   -4.8903  -0.6037   0.1993
 88V  C25   C  CR6   0   0.095   -7.4729   0.5103   0.3596
 88V  C4    C  CR56  0   0.327   10.1052  -0.6383   0.1879
 88V  C7    C  CR6   0   0.368    7.3166  -0.8591   0.1748
 88V  C9    C  CR56  0  -0.219    9.2796   0.4453  -0.1377
 88V  C2    C  CR5   0   0.056   11.6952   0.8393  -0.1699
 88V  C12   C  C     0   0.564    4.9181  -0.2735  -0.1553
 88V  C30   C  C     0   0.587  -11.3323   0.4689   0.3955
 88V  C33   C  C     0   0.562   -9.7390  -0.7695  -1.0298
 88V  C17   C  C     0   0.731   -0.0146   0.0510  -0.0938
 88V  C1    C  CH3   0  -0.730   13.0484   1.4420  -0.2848
 88V  C21   C  CH2   0  -0.538   -3.5008  -1.1707   0.1199
 88V  C28   C  CH2   0  -0.509   -8.8731   1.0557   0.4385
 88V  C14   C  CH2   0  -0.630    3.5563  -0.9186  -0.0225
 88V  C20   C  CH2   0  -0.238   -2.4434  -0.0788   0.2709
 88V  C15   C  CH2   0  -0.231    2.4300   0.1013  -0.0072
 88V  C29   C  CH1   0  -0.504   -9.9149  -0.0611   0.2991
 88V  N3    N  N     0  -0.398   11.4557  -0.3796   0.1580
 88V  N11   N  NH1   0  -0.750    5.9394  -1.0878   0.2179
 88V  N19   N  NH1   0  -0.686   -1.1194  -0.6561   0.2677
 88V  N16   N  NH1   0  -0.688    1.1673  -0.5873   0.1382
 88V  O13   O  O     0  -0.466    5.0703   0.8591  -0.5747
 88V  O31   O  O     0  -0.421  -11.6284   1.5748   0.7609
 88V  O34   O  O     0  -0.431   -9.8716  -0.2093  -2.0883
 88V  O18   O  O     0  -0.546   -0.0744   1.1537  -0.6275
 88V  O32   O  OH1   0  -0.589  -12.2110  -0.4592   0.0465
 88V  O35   O  OH1   0  -0.573   -9.4069  -2.0405  -0.8976
 88V  S10   S  S2    0   0.204   10.2738   1.8178  -0.4871
 88V  H23   H  HCR6  0   0.248   -4.8963   0.1322  -1.8163
 88V  H24   H  HCR6  0   0.249   -7.1468   1.1036  -1.6765
 88V  H27   H  HCR6  0   0.247   -5.2127  -1.1867   2.2386
 88V  H26   H  HCR6  0   0.249   -7.4661  -0.2215   2.3774
 88V  H6    H  HCR6  0   0.276    7.6752  -2.9023   0.7576
 88V  H8    H  HCR6  0   0.294    7.2942   1.2239  -0.4040
 88V  H211  H  HCH2  0   0.249   -3.3659  -1.9198   0.9046
 88V  H212  H  HCH2  0   0.252   -3.3524  -1.6787  -0.8362
 88V  H281  H  HCH2  0   0.276   -9.0266   1.5481   1.3997
 88V  H282  H  HCH2  0   0.268   -9.0326   1.8062  -0.3367
 88V  H11   H  HNH1  0   0.421    5.6738  -2.0039   0.5473
 88V  H11C  H  HCH3  0   0.268   13.2023   1.8775  -1.2722
 88V  H12C  H  HCH3  0   0.270   13.1844   2.2380   0.4483
 88V  H13C  H  HCH3  0   0.268   13.8058   0.6802  -0.1152
 88V  H141  H  HCH2  0   0.294    3.4237  -1.6086  -0.8623
 88V  H142  H  HCH2  0   0.272    3.5269  -1.5310   0.8832
 88V  H29   H  HCH1  0   0.330   -9.7864  -0.7783   1.1165
 88V  H32   H  HOH1  0   0.489  -13.1158  -0.1175   0.1165
 88V  H35   H  HOH1  0   0.485   -9.2768  -2.4446  -1.7697
 88V  H19   H  HNH1  0   0.388   -0.9916  -1.4724   0.8451
 88V  H16   H  HNH1  0   0.389    1.1593  -1.3802   0.7614
 88V  H201  H  HCH2  0   0.244   -2.5247   0.6248  -0.5568
 88V  H202  H  HCH2  0   0.228   -2.6303   0.4865   1.1915
 88V  H151  H  HCH2  0   0.232    2.5896   0.8214   0.8026
 88V  H152  H  HCH2  0   0.246    2.4237   0.6624  -0.9397
 88V  H5    H  HCR6  0   0.269   10.1200  -2.7119   0.7701

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  1.387  0.020  1.387
 88V  C27  C22   aromatic  1.393  0.020  1.393
 88V  C24  C25   aromatic  1.392  0.020  1.392
 88V  C26  C25   aromatic  1.392  0.020  1.392
 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    1.505  0.020  1.505
 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    1.516  0.020  1.516
 88V  C30  O31   double    1.202  0.020  1.202
 88V  C30  O32   single    1.325  0.020  1.325
 88V  C33  C29   single    1.516  0.020  1.516
 88V  C33  O34   double    1.205  0.020  1.205
 88V  C33  O35   single    1.320  0.020  1.320
 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    1.527  0.020  1.527
 88V  C28  C29   single    1.534  0.020  1.534
 88V  C14  C15   single    1.520  0.020  1.520
 88V  C20  N19   single    1.444  0.020  1.444
 88V  C15  N16   single    1.446  0.020  1.446
 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  O32  H32   single    0.850  0.020  0.980
 88V  O35  H35   single    0.850  0.020  0.980
 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   119.59  3.000
 88V  H23   C23  C24   119.46  3.000
 88V  C22   C23  C24   120.96  3.000
 88V  H27   C27  C22   119.53  3.000
 88V  H27   C27  C26   119.54  3.000
 88V  C22   C27  C26   120.93  3.000
 88V  H24   C24  C25   119.66  3.000
 88V  H24   C24  C23   119.52  3.000
 88V  C25   C24  C23   120.82  3.000
 88V  H26   C26  C25   119.61  3.000
 88V  H26   C26  C27   119.51  3.000
 88V  C25   C26  C27   120.88  3.000
 88V  H5    C5   C4    120.35  3.000
 88V  H5    C5   C6    120.47  3.000
 88V  C4    C5   C6    119.19  3.000
 88V  H6    C6   C7    119.14  3.000
 88V  H6    C6   C5    119.12  3.000
 88V  C7    C6   C5    121.74  3.000
 88V  H8    C8   C9    120.68  3.000
 88V  H8    C8   C7    121.79  3.000
 88V  C9    C8   C7    117.53  3.000
 88V  C21   C22  C27   121.05  3.000
 88V  C21   C22  C23   120.78  3.000
 88V  C27   C22  C23   118.15  3.000
 88V  C28   C25  C26   120.47  3.000
 88V  C28   C25  C24   121.24  3.000
 88V  C26   C25  C24   118.26  3.000
 88V  N3    C4   C9    115.35  3.000
 88V  N3    C4   C5    126.08  3.000
 88V  C9    C4   C5    118.57  3.000
 88V  N11   C7   C8    124.02  3.000
 88V  N11   C7   C6    116.07  3.000
 88V  C8    C7   C6    119.90  3.000
 88V  S10   C9   C4    108.78  3.000
 88V  S10   C9   C8    128.15  3.000
 88V  C4    C9   C8    123.07  3.000
 88V  S10   C2   N3    115.10  3.000
 88V  S10   C2   C1    119.84  3.000
 88V  N3    C2   C1    125.05  3.000
 88V  O13   C12  N11   123.95  3.000
 88V  O13   C12  C14   122.65  3.000
 88V  N11   C12  C14   113.39  3.000
 88V  O32   C30  O31   124.15  3.000
 88V  O32   C30  C29   111.00  3.000
 88V  O31   C30  C29   124.84  3.000
 88V  O35   C33  O34   124.28  3.000
 88V  O35   C33  C29   113.03  3.000
 88V  O34   C33  C29   122.68  3.000
 88V  O18   C17  N16   122.50  3.000
 88V  O18   C17  N19   122.91  3.000
 88V  N16   C17  N19   114.54  3.000
 88V  H13C  C1   H12C  108.64  3.000
 88V  H13C  C1   H11C  108.83  3.000
 88V  H12C  C1   H11C  107.44  3.000
 88V  H13C  C1   C2    109.76  3.000
 88V  H12C  C1   C2    110.95  3.000
 88V  H11C  C1   C2    111.14  3.000
 88V  H212  C21  H211  107.02  3.000
 88V  H212  C21  C20   108.96  3.000
 88V  H211  C21  C20   109.48  3.000
 88V  H212  C21  C22   110.32  3.000
 88V  H211  C21  C22   109.55  3.000
 88V  C20   C21  C22   111.42  3.000
 88V  H282  C28  H281  107.16  3.000
 88V  H282  C28  C29   109.70  3.000
 88V  H281  C28  C29   108.25  3.000
 88V  H282  C28  C25   110.38  3.000
 88V  H281  C28  C25   109.93  3.000
 88V  C29   C28  C25   111.31  3.000
 88V  H142  C14  H141  106.21  3.000
 88V  H142  C14  C15   110.34  3.000
 88V  H141  C14  C15   109.93  3.000
 88V  H142  C14  C12   109.61  3.000
 88V  H141  C14  C12   108.08  3.000
 88V  C15   C14  C12   112.45  3.000
 88V  H202  C20  H201  107.00  3.000
 88V  H202  C20  N19   111.36  3.000
 88V  H201  C20  N19   108.96  3.000
 88V  H202  C20  C21   109.49  3.000
 88V  H201  C20  C21   109.56  3.000
 88V  N19   C20  C21   110.40  3.000
 88V  H152  C15  H151  107.18  3.000
 88V  H152  C15  N16   109.07  3.000
 88V  H151  C15  N16   111.47  3.000
 88V  H152  C15  C14   109.98  3.000
 88V  H151  C15  C14   109.92  3.000
 88V  N16   C15  C14   109.19  3.000
 88V  H29   C29  C28   109.23  3.000
 88V  H29   C29  C33   109.55  3.000
 88V  C28   C29  C33   109.95  3.000
 88V  H29   C29  C30   106.93  3.000
 88V  C28   C29  C30   112.00  3.000
 88V  C33   C29  C30   109.11  3.000
 88V  C2    N3   C4    111.53  3.000
 88V  H11   N11  C12   115.85  3.000
 88V  H11   N11  C7    114.72  3.000
 88V  C12   N11  C7    129.40  3.000
 88V  H19   N19  C20   116.02  3.000
 88V  H19   N19  C17   118.05  3.000
 88V  C20   N19  C17   122.49  3.000
 88V  H16   N16  C15   116.33  3.000
 88V  H16   N16  C17   117.81  3.000
 88V  C15   N16  C17   121.14  3.000
 88V  H32   O32  C30   110.67  3.000
 88V  H35   O35  C33   110.16  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  CONST_50  H32   O32  C30  C29   180.00   0.0  0
 88V  CONST_51  H35   O35  C33  C29   180.00   0.0  0
 88V  Var_01    C20   C21  C22  C23    78.09  30.0  2
 88V  Var_02    C29   C28  C25  C24   100.55  30.0  2
 88V  Var_03    H11C  C1   C2   N3    124.22  30.0  2
 88V  Var_04    N19   C20  C21  C22   176.74  30.0  3
 88V  Var_05    C30   C29  C28  C25   179.22  30.0  3
 88V  Var_06    N16   C15  C14  C12  -179.30  30.0  3
 88V  Var_07    O34   C33  C29  C30    60.94  30.0  2
 88V  Var_08    O31   C30  C29  C33  -133.92  30.0  1
 88V  Var_09    C21   C20  N19  C17   155.62  30.0  2
 88V  Var_10    C14   C15  N16  C17  -166.27  30.0  1
 88V  Var_11    N11   C12  C14  C15   161.67  30.0  1

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-2  H32  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-3  H35  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  H6   0.020
 88V  plan-4  H8   0.020
 88V  plan-4  H5   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

