# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 13:18:35 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: {4-[4-({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}amino)-4-oxobutyl]benzyl}propanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(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
 88N  88N  '{4-[4-({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}amino)-4-oxobutyl]benzyl}propanedioic acid'  ligand  60  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_88N
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
 88N  C23   C  CR16   0  -0.294   -5.1601  -0.3655  -1.1751
 88N  C27   C  CR16   0  -0.312   -5.7400  -1.0395   1.0374
 88N  C24   C  CR16   0  -0.300   -6.3021   0.4172  -1.2348
 88N  C26   C  CR16   0  -0.288   -6.8901  -0.2610   0.9725
 88N  C5    C  CR16   0  -0.300    9.4697  -1.5281  -0.2991
 88N  C6    C  CR16   0  -0.349    8.1249  -1.8084  -0.2100
 88N  C8    C  CR16   0  -0.350    7.5668   0.5423  -0.0192
 88N  C22   C  CR6    0   0.120   -4.8555  -1.1077  -0.0340
 88N  C25   C  CR6    0   0.120   -7.1918   0.4859  -0.1618
 88N  C4    C  CR56   0   0.328    9.8923  -0.2004  -0.2518
 88N  C7    C  CR6    0   0.365    7.1640  -0.7878  -0.0721
 88N  C9    C  CR56   0  -0.219    8.9279   0.8057  -0.1124
 88N  C2    C  CR5    0   0.056   11.2641   1.5191  -0.2623
 88N  C12   C  C      0   0.556    4.7050  -0.4597   0.1315
 88N  C17   C  C      0   0.559    0.1820  -1.0322   0.2184
 88N  C30   C  C      0   0.420   -9.9421  -0.7244  -0.3751
 88N  C33   C  C      0   0.413  -10.8242   1.4537  -1.2076
 88N  C1    C  CH3    0  -0.730   12.5202   2.3101  -0.3313
 88N  C21   C  CH2    0  -0.505   -3.5925  -1.9213   0.0371
 88N  C28   C  CH2    0  -0.485   -8.4445   1.3108  -0.2555
 88N  C14   C  CH2    0  -0.593    3.4175  -1.2510   0.0816
 88N  C19   C  CH2    0  -0.579   -1.0698  -1.8818   0.2008
 88N  C20   C  CH2    0  -0.416   -2.3429  -1.0466   0.1377
 88N  C15   C  CH2    0  -0.278    2.4318  -0.7883   1.1550
 88N  C29   C  CH1    0  -0.469   -9.5466   0.6040  -1.0439
 88N  N3    N  N      0  -0.397   11.1934   0.2383  -0.3321
 88N  N11   N  NH1    0  -0.746    5.8313  -1.2043  -0.0039
 88N  N16   N  NH1    0  -0.637    1.1523  -1.4471   1.0515
 88N  O13   O  O      0  -0.471    4.7056   0.7521   0.2645
 88N  O18   O  O      0  -0.503    0.3046  -0.0388  -0.4867
 88N  O31   O  O      0  -0.625  -10.3048  -0.6446   0.8188
 88N  O34   O  O      0  -0.607  -10.8341   2.6105  -0.7412
 88N  O32   O  OC    -1  -0.625   -9.8821  -1.7697  -1.0533
 88N  O35   O  OC    -1  -0.627  -11.7679   0.8986  -1.8102
 88N  S10   S  S2     0   0.204    9.7246   2.3414  -0.0844
 88N  H23   H  HCR6   0   0.237   -4.4915  -0.3984  -2.0285
 88N  H24   H  HCR6   0   0.234   -6.5104   0.9880  -2.1336
 88N  H27   H  HCR6   0   0.235   -5.5311  -1.6062   1.9382
 88N  H26   H  HCR6   0   0.234   -7.5696  -0.2419   1.8159
 88N  H8    H  HCR6   0   0.296    6.8564   1.3449   0.0853
 88N  H211  H  HCH2   0   0.237   -3.6378  -2.5958   0.8965
 88N  H212  H  HCH2   0   0.236   -3.5091  -2.5574  -0.8500
 88N  H281  H  HCH2   0   0.217   -8.8116   1.5432   0.7444
 88N  H282  H  HCH2   0   0.218   -8.2127   2.2652  -0.7344
 88N  H11   H  HNH1   0   0.419    5.6972  -2.2009  -0.0807
 88N  H11C  H  HCH3   0   0.270   12.5327   2.9415  -1.2206
 88N  H12C  H  HCH3   0   0.268   12.6223   2.9633   0.5355
 88N  H13C  H  HCH3   0   0.269   13.3762   1.6404  -0.3684
 88N  H141  H  HCH2   0   0.285    2.9801  -1.0875  -0.9076
 88N  H142  H  HCH2   0   0.264    3.5963  -2.3236   0.1747
 88N  H191  H  HCH2   0   0.267   -1.0127  -2.5278  -0.6824
 88N  H192  H  HCH2   0   0.250   -1.0995  -2.5490   1.0655
 88N  H16   H  HNH1   0   0.402    1.0117  -2.2907   1.5821
 88N  H29   H  HCH1   0   0.201   -9.1667   0.3857  -2.0497
 88N  H201  H  HCH2   0   0.234   -2.2982  -0.3752  -0.7223
 88N  H202  H  HCH2   0   0.234   -2.4149  -0.4118   1.0256
 88N  H151  H  HCH2   0   0.264    2.8338  -1.0004   2.1455
 88N  H152  H  HCH2   0   0.251    2.2835   0.2881   1.0877
 88N  H5    H  HCR6   0   0.270   10.1918  -2.3267  -0.4056
 88N  H6    H  HCR6   0   0.276    7.7971  -2.8402  -0.2482

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
 88N  C23  C24   aromatic  1.386  0.020  1.386
 88N  C23  C22   aromatic  1.395  0.020  1.395
 88N  C27  C26   aromatic  1.390  0.020  1.390
 88N  C27  C22   aromatic  1.391  0.020  1.391
 88N  C24  C25   aromatic  1.396  0.020  1.396
 88N  C26  C25   aromatic  1.391  0.020  1.391
 88N  C5   C6    aromatic  1.377  0.020  1.377
 88N  C5   C4    aromatic  1.394  0.020  1.394
 88N  C6   C7    aromatic  1.409  0.020  1.409
 88N  C8   C7    aromatic  1.391  0.020  1.391
 88N  C8   C9    aromatic  1.389  0.020  1.389
 88N  C22  C21   single    1.504  0.020  1.504
 88N  C25  C28   single    1.503  0.020  1.503
 88N  C4   C9    aromatic  1.401  0.020  1.401
 88N  C4   N3    aromatic  1.375  0.020  1.375
 88N  C7   N11   single    1.398  0.020  1.398
 88N  C9   S10   aromatic  1.730  0.020  1.730
 88N  C2   C1    single    1.486  0.020  1.486
 88N  C2   N3    aromatic  1.285  0.020  1.285
 88N  C2   S10   aromatic  1.754  0.020  1.754
 88N  C12  C14   single    1.512  0.020  1.512
 88N  C12  N11   single    1.357  0.020  1.357
 88N  C12  O13   double    1.219  0.020  1.219
 88N  C17  C19   single    1.513  0.020  1.513
 88N  C17  N16   single    1.344  0.020  1.344
 88N  C17  O18   double    1.224  0.020  1.224
 88N  C30  C29   single    1.539  0.020  1.539
 88N  C30  O31   deloc     1.250  0.020  1.250
 88N  C30  O32   deloc     1.248  0.020  1.248
 88N  C33  C29   single    1.543  0.020  1.543
 88N  C33  O34   deloc     1.247  0.020  1.247
 88N  C33  O35   deloc     1.250  0.020  1.250
 88N  C21  C20   single    1.529  0.020  1.529
 88N  C28  C29   single    1.528  0.020  1.528
 88N  C14  C15   single    1.529  0.020  1.529
 88N  C19  C20   single    1.524  0.020  1.524
 88N  C15  N16   single    1.443  0.020  1.443
 88N  C23  H23   single    0.930  0.020  1.080
 88N  C24  H24   single    0.930  0.020  1.080
 88N  C27  H27   single    0.930  0.020  1.080
 88N  C26  H26   single    0.930  0.020  1.080
 88N  C5   H5    single    0.930  0.020  1.080
 88N  C6   H6    single    0.930  0.020  1.080
 88N  C8   H8    single    0.930  0.020  1.080
 88N  C21  H211  single    0.970  0.020  1.090
 88N  C21  H212  single    0.970  0.020  1.090
 88N  C28  H281  single    0.970  0.020  1.090
 88N  C28  H282  single    0.970  0.020  1.090
 88N  N11  H11   single    0.860  0.020  1.020
 88N  C1   H11C  single    0.970  0.020  1.090
 88N  C1   H12C  single    0.970  0.020  1.090
 88N  C1   H13C  single    0.970  0.020  1.090
 88N  C14  H141  single    0.970  0.020  1.090
 88N  C14  H142  single    0.970  0.020  1.090
 88N  C19  H191  single    0.970  0.020  1.090
 88N  C19  H192  single    0.970  0.020  1.090
 88N  N16  H16   single    0.860  0.020  1.020
 88N  C29  H29   single    0.970  0.020  1.090
 88N  C20  H201  single    0.970  0.020  1.090
 88N  C20  H202  single    0.970  0.020  1.090
 88N  C15  H151  single    0.970  0.020  1.090
 88N  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
 88N  H23   C23  C22   119.53  3.000
 88N  H23   C23  C24   119.42  3.000
 88N  C22   C23  C24   121.05  3.000
 88N  H27   C27  C22   119.45  3.000
 88N  H27   C27  C26   119.39  3.000
 88N  C22   C27  C26   121.17  3.000
 88N  H24   C24  C25   119.25  3.000
 88N  H24   C24  C23   119.42  3.000
 88N  C25   C24  C23   121.34  3.000
 88N  H26   C26  C25   119.29  3.000
 88N  H26   C26  C27   119.50  3.000
 88N  C25   C26  C27   121.20  3.000
 88N  H5    C5   C4    120.27  3.000
 88N  H5    C5   C6    120.53  3.000
 88N  C4    C5   C6    119.20  3.000
 88N  H6    C6   C7    119.15  3.000
 88N  H6    C6   C5    119.16  3.000
 88N  C7    C6   C5    121.69  3.000
 88N  H8    C8   C9    120.77  3.000
 88N  H8    C8   C7    121.69  3.000
 88N  C9    C8   C7    117.54  3.000
 88N  C21   C22  C27   121.61  3.000
 88N  C21   C22  C23   120.66  3.000
 88N  C27   C22  C23   117.72  3.000
 88N  C28   C25  C26   121.75  3.000
 88N  C28   C25  C24   120.70  3.000
 88N  C26   C25  C24   117.53  3.000
 88N  N3    C4   C9    115.35  3.000
 88N  N3    C4   C5    126.05  3.000
 88N  C9    C4   C5    118.61  3.000
 88N  N11   C7   C8    124.00  3.000
 88N  N11   C7   C6    116.06  3.000
 88N  C8    C7   C6    119.94  3.000
 88N  S10   C9   C4    108.79  3.000
 88N  S10   C9   C8    128.18  3.000
 88N  C4    C9   C8    123.03  3.000
 88N  S10   C2   N3    115.12  3.000
 88N  S10   C2   C1    119.80  3.000
 88N  N3    C2   C1    125.08  3.000
 88N  O13   C12  N11   123.77  3.000
 88N  O13   C12  C14   121.62  3.000
 88N  N11   C12  C14   114.60  3.000
 88N  O18   C17  N16   122.34  3.000
 88N  O18   C17  C19   122.12  3.000
 88N  N16   C17  C19   115.53  3.000
 88N  O32   C30  O31   125.91  3.000
 88N  O32   C30  C29   118.33  3.000
 88N  O31   C30  C29   115.75  3.000
 88N  O35   C33  O34   125.88  3.000
 88N  O35   C33  C29   115.58  3.000
 88N  O34   C33  C29   118.53  3.000
 88N  H13C  C1   H12C  108.80  3.000
 88N  H13C  C1   H11C  108.64  3.000
 88N  H12C  C1   H11C  107.48  3.000
 88N  H13C  C1   C2    109.83  3.000
 88N  H12C  C1   C2    111.17  3.000
 88N  H11C  C1   C2    110.84  3.000
 88N  H212  C21  H211  106.36  3.000
 88N  H212  C21  C20   108.87  3.000
 88N  H211  C21  C20   109.58  3.000
 88N  H212  C21  C22   109.88  3.000
 88N  H211  C21  C22   109.64  3.000
 88N  C20   C21  C22   112.33  3.000
 88N  H282  C28  H281  106.69  3.000
 88N  H282  C28  C29   109.32  3.000
 88N  H281  C28  C29   109.20  3.000
 88N  H282  C28  C25   109.26  3.000
 88N  H281  C28  C25   109.91  3.000
 88N  C29   C28  C25   112.30  3.000
 88N  H142  C14  H141  106.84  3.000
 88N  H142  C14  C15   110.07  3.000
 88N  H141  C14  C15   109.38  3.000
 88N  H142  C14  C12   111.83  3.000
 88N  H141  C14  C12   106.99  3.000
 88N  C15   C14  C12   111.55  3.000
 88N  H192  C19  H191  106.22  3.000
 88N  H192  C19  C20   110.16  3.000
 88N  H191  C19  C20   109.47  3.000
 88N  H192  C19  C17   110.87  3.000
 88N  H191  C19  C17   107.30  3.000
 88N  C20   C19  C17   112.58  3.000
 88N  H202  C20  H201  106.57  3.000
 88N  H202  C20  C19   109.84  3.000
 88N  H201  C20  C19   109.59  3.000
 88N  H202  C20  C21   109.37  3.000
 88N  H201  C20  C21   109.48  3.000
 88N  C19   C20  C21   111.84  3.000
 88N  H152  C15  H151  107.40  3.000
 88N  H152  C15  N16   109.04  3.000
 88N  H151  C15  N16   107.66  3.000
 88N  H152  C15  C14   110.10  3.000
 88N  H151  C15  C14   109.96  3.000
 88N  N16   C15  C14   112.52  3.000
 88N  H29   C29  C28   108.38  3.000
 88N  H29   C29  C33   107.40  3.000
 88N  C28   C29  C33   113.40  3.000
 88N  H29   C29  C30   108.40  3.000
 88N  C28   C29  C30   111.12  3.000
 88N  C33   C29  C30   107.98  3.000
 88N  C2    N3   C4    111.52  3.000
 88N  H11   N11  C12   116.07  3.000
 88N  H11   N11  C7    114.68  3.000
 88N  C12   N11  C7    129.25  3.000
 88N  H16   N16  C15   117.95  3.000
 88N  H16   N16  C17   118.98  3.000
 88N  C15   N16  C17   122.93  3.000
 88N  C2    S10  C9     89.22  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
 88N  CONST_01  C26   C25  C24  C23     0.00   0.0  0
 88N  CONST_02  C26   C27  C22  C23     0.00   0.0  0
 88N  CONST_03  C24   C25  C26  C27     0.00   0.0  0
 88N  CONST_04  C24   C23  C22  C27     0.00   0.0  0
 88N  CONST_05  C8    C7   C6   C5      0.00   0.0  0
 88N  CONST_06  C8    C9   C4   C5      0.00   0.0  0
 88N  CONST_07  S10   C9   C4   C5    180.00   0.0  0
 88N  CONST_08  C2    N3   C4   C5    180.00   0.0  0
 88N  CONST_09  C9    C4   C5   C6      0.00   0.0  0
 88N  CONST_10  N3    C4   C5   C6    180.00   0.0  0
 88N  CONST_11  C9    C8   C7   C6      0.00   0.0  0
 88N  CONST_12  N3    C4   C9   C8    180.00   0.0  0
 88N  CONST_13  C2    S10  C9   C8    180.00   0.0  0
 88N  CONST_14  C25   C24  C23  C22     0.00   0.0  0
 88N  CONST_15  C25   C26  C27  C22     0.00   0.0  0
 88N  CONST_16  C7    C6   C5   C4      0.00   0.0  0
 88N  CONST_17  C7    C8   C9   C4      0.00   0.0  0
 88N  CONST_18  C2    S10  C9   C4      0.00   0.0  0
 88N  CONST_19  S10   C2   N3   C4      0.00   0.0  0
 88N  CONST_20  S10   C9   C8   C7    180.00   0.0  0
 88N  CONST_21  C2    N3   C4   C9      0.00   0.0  0
 88N  CONST_22  N3    C2   S10  C9      0.00   0.0  0
 88N  CONST_23  S10   C9   C4   N3      0.00   0.0  0
 88N  CONST_24  C28   C25  C24  C23   180.00   0.0  0
 88N  CONST_25  C28   C25  C26  C27   180.00   0.0  0
 88N  CONST_26  C21   C22  C23  C24   180.00   0.0  0
 88N  CONST_27  C21   C22  C27  C26   180.00   0.0  0
 88N  CONST_28  N11   C7   C6   C5    180.00   0.0  0
 88N  CONST_29  C1    C2   N3   C4    180.00   0.0  0
 88N  CONST_30  N11   C7   C8   C9    180.00   0.0  0
 88N  CONST_31  C1    C2   S10  C9    180.00   0.0  0
 88N  CONST_32  H27   C27  C22  C23   180.00   0.0  0
 88N  CONST_33  H23   C23  C22  C27   180.00   0.0  0
 88N  CONST_34  H26   C26  C25  C24   180.00   0.0  0
 88N  CONST_35  H24   C24  C25  C26   180.00   0.0  0
 88N  CONST_36  H8    C8   C7   C6    180.00   0.0  0
 88N  CONST_37  H6    C6   C7   C8    180.00   0.0  0
 88N  CONST_38  H5    C5   C6   C7    180.00   0.0  0
 88N  CONST_39  C12   N11  C7   C6    180.00   0.0  0
 88N  CONST_40  C12   N11  C7   C8      0.00   0.0  0
 88N  CONST_41  H11   N11  C7   C6      0.00   0.0  0
 88N  CONST_42  C14   C12  N11  C7    180.00   0.0  0
 88N  CONST_43  O13   C12  N11  C7      0.00   0.0  0
 88N  CONST_44  C15   N16  C17  C19   180.00   0.0  0
 88N  CONST_45  O18   C17  N16  C15     0.00   0.0  0
 88N  CONST_46  H16   N16  C17  C19     0.00   0.0  0
 88N  Var_01    C20   C21  C22  C23    70.48  30.0  2
 88N  Var_02    C29   C28  C25  C24    78.88  30.0  2
 88N  Var_03    H11C  C1   C2   N3    115.48  30.0  2
 88N  Var_04    C19   C20  C21  C22  -179.66  30.0  3
 88N  Var_05    C30   C29  C28  C25    60.63  30.0  3
 88N  Var_06    N16   C15  C14  C12   174.86  30.0  3
 88N  Var_07    C21   C20  C19  C17   176.62  30.0  3
 88N  Var_08    C14   C15  N16  C17   -83.74  30.0  2
 88N  Var_09    O34   C33  C29  C30   125.78  30.0  2
 88N  Var_10    O31   C30  C29  C33   -68.92  30.0  2
 88N  Var_11    N16   C17  C19  C20   139.36  30.0  1
 88N  Var_12    N11   C12  C14  C15   136.98  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
 88N  plan-1  C23  0.020
 88N  plan-1  C27  0.020
 88N  plan-1  C24  0.020
 88N  plan-1  C26  0.020
 88N  plan-1  C22  0.020
 88N  plan-1  C25  0.020
 88N  plan-1  C21  0.020
 88N  plan-1  C28  0.020
 88N  plan-1  H23  0.020
 88N  plan-1  H24  0.020
 88N  plan-1  H27  0.020
 88N  plan-1  H26  0.020
 88N  plan-2  C5   0.020
 88N  plan-2  C6   0.020
 88N  plan-2  C8   0.020
 88N  plan-2  C4   0.020
 88N  plan-2  C7   0.020
 88N  plan-2  C9   0.020
 88N  plan-2  C2   0.020
 88N  plan-2  C1   0.020
 88N  plan-2  N3   0.020
 88N  plan-2  N11  0.020
 88N  plan-2  S10  0.020
 88N  plan-2  H8   0.020
 88N  plan-2  H5   0.020
 88N  plan-2  H6   0.020
 88N  plan-3  C7   0.020
 88N  plan-3  C12  0.020
 88N  plan-3  C14  0.020
 88N  plan-3  N11  0.020
 88N  plan-3  O13  0.020
 88N  plan-3  H11  0.020
 88N  plan-4  C17  0.020
 88N  plan-4  C19  0.020
 88N  plan-4  C15  0.020
 88N  plan-4  N16  0.020
 88N  plan-4  O18  0.020
 88N  plan-4  H16  0.020
 88N  plan-5  C30  0.020
 88N  plan-5  C29  0.020
 88N  plan-5  O31  0.020
 88N  plan-5  O32  0.020
 88N  plan-6  C33  0.020
 88N  plan-6  C29  0.020
 88N  plan-6  O34  0.020
 88N  plan-6  O35  0.020

