# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 09:08:26 2022
#   Inital geometry file: a 109 line input string
#   Ligand name: N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]-2-[2-(1H-pyrrol-1-yl)-1,3-thiazol-4-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccc2nc(NC(=O)Cc3csc(n3)n4cccc4)sc2c1
#
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
 XCJ  XCJ  "N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]-2-[2-(1H-pyrrol-1-yl)-1,3-thiazol-4-yl]acetamide"
  ligand  41  27  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XCJ
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
 XCJ  C01  C  CH3   0  -0.788  15.2324  13.8975  35.0288
 XCJ  C03  C  CR6   0  -0.221  12.6552  14.9867  35.1277
 XCJ  C04  C  CR16  0  -0.266  12.0526  15.4159  33.9576
 XCJ  C05  C  CR56  0  -0.223  10.7280  15.0597  33.7642
 XCJ  C06  C  CR56  0   0.370  10.0218  14.2891  34.7010
 XCJ  C07  C  CR16  0  -0.300  10.6541  13.8792  35.8764
 XCJ  C08  C  CR16  0  -0.228  11.9687  14.2360  36.0882
 XCJ  C10  C  CR5   0   0.311   8.4371  14.5316  33.2177
 XCJ  C13  C  C     0   0.589   6.8071  14.9208  31.4693
 XCJ  C14  C  CH2   0  -0.688   5.4165  14.5317  31.0226
 XCJ  C15  C  CR5   0   0.377   4.7877  15.5677  30.1523
 XCJ  C16  C  CR15  0  -0.545   3.8269  16.4324  30.5598
 XCJ  C18  C  CR5   0   0.311   4.5329  16.6552  28.2699
 XCJ  C20  C  CR15  0  -0.039   5.7246  16.4893  26.1485
 XCJ  C21  C  CR15  0  -0.353   5.6418  17.1000  24.9337
 XCJ  C22  C  CR15  0  -0.350   4.5694  18.0370  24.9949
 XCJ  C23  C  CR15  0  -0.047   4.0352  17.9654  26.2457
 XCJ  N09  N  N     0  -0.439   8.7286  14.0047  34.3589
 XCJ  N12  N  NH1   0  -0.705   7.2017  14.3687  32.6576
 XCJ  N19  N  NR5   0  -0.520   4.7404  17.0187  26.9545
 XCJ  N24  N  N     0  -0.422   5.1759  15.6989  28.8468
 XCJ  O25  O  O     0  -0.424   7.5480  15.6405  30.8359
 XCJ  O26  O  OS    0  -0.662  14.7580  16.4181  34.4572
 XCJ  O27  O  OS    0  -0.663  14.5238  15.6622  36.8461
 XCJ  S02  S  S     0   1.212  14.3560  15.3955  35.4198
 XCJ  S11  S  S2    0   0.253   9.6954  15.4452  32.4213
 XCJ  S17  S  S2    0   0.236   3.3846  17.4778  29.2685
 XCJ  H1   H  HCH3  0   0.308  16.2925  14.0929  35.1905
 XCJ  H2   H  HCH3  0   0.294  14.8980  13.0961  35.6838
 XCJ  H3   H  HCH3  0   0.294  15.0542  13.6373  33.9880
 XCJ  H4   H  HCR6  0   0.297  12.5915  16.0031  33.2261
 XCJ  H5   H  HCR6  0   0.277  10.1141  13.2933  36.6079
 XCJ  H6   H  HCR6  0   0.286  12.4647  13.9276  36.9989
 XCJ  H7   H  HCH2  0   0.304   4.7807  14.3269  31.8851
 XCJ  H8   H  HCH2  0   0.320   5.5086  13.5883  30.4740
 XCJ  H9   H  HCR5  0   0.311   3.3600  16.5112  31.5289
 XCJ  H11  H  HCR5  0   0.253   6.2810  16.9034  24.0880
 XCJ  H12  H  HCR5  0   0.255   4.2302  18.6874  24.2049
 XCJ  H13  H  HCR5  0   0.298   3.2085  18.5053  26.6793
 XCJ  H14  H  HNH1  0   0.438   6.5594  13.7904  33.1845
 XCJ  H10  H  HCR5  0   0.289   6.3939  15.7323  26.5193

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
 XCJ  C21  C22  aromatic  1.425  0.020  1.425
 XCJ  C21  C20  aromatic  1.362  0.020  1.362
 XCJ  C22  C23  aromatic  1.362  0.020  1.362
 XCJ  C20  N19  aromatic  1.378  0.020  1.378
 XCJ  C23  N19  aromatic  1.377  0.020  1.377
 XCJ  N19  C18  single    1.380  0.020  1.380
 XCJ  C18  N24  aromatic  1.289  0.020  1.289
 XCJ  C18  S17  aromatic  1.730  0.020  1.730
 XCJ  N24  C15  aromatic  1.368  0.020  1.368
 XCJ  S17  C16  aromatic  1.719  0.020  1.719
 XCJ  C15  C16  aromatic  1.355  0.020  1.355
 XCJ  C15  C14  single    1.492  0.020  1.492
 XCJ  O25  C13  double    1.212  0.020  1.212
 XCJ  C14  C13  single    1.512  0.020  1.512
 XCJ  C13  N12  single    1.368  0.020  1.368
 XCJ  S11  C10  aromatic  1.747  0.020  1.747
 XCJ  S11  C05  aromatic  1.737  0.020  1.737
 XCJ  N12  C10  single    1.366  0.020  1.366
 XCJ  C10  N09  aromatic  1.290  0.020  1.290
 XCJ  C05  C04  aromatic  1.385  0.020  1.385
 XCJ  C05  C06  aromatic  1.404  0.020  1.404
 XCJ  C04  C03  aromatic  1.384  0.020  1.384
 XCJ  C01  S02  single    1.779  0.020  1.779
 XCJ  N09  C06  aromatic  1.368  0.020  1.368
 XCJ  C06  C07  aromatic  1.396  0.020  1.396
 XCJ  C03  S02  single    1.773  0.020  1.773
 XCJ  C03  C08  aromatic  1.399  0.020  1.399
 XCJ  O26  S02  double    1.461  0.020  1.461
 XCJ  S02  O27  double    1.461  0.020  1.461
 XCJ  C07  C08  aromatic  1.378  0.020  1.378
 XCJ  C01  H1   single    0.970  0.020  1.090
 XCJ  C01  H2   single    0.970  0.020  1.090
 XCJ  C01  H3   single    0.970  0.020  1.090
 XCJ  C04  H4   single    0.930  0.020  1.080
 XCJ  C07  H5   single    0.930  0.020  1.080
 XCJ  C08  H6   single    0.930  0.020  1.080
 XCJ  C14  H7   single    0.970  0.020  1.090
 XCJ  C14  H8   single    0.970  0.020  1.090
 XCJ  C16  H9   single    0.930  0.020  1.080
 XCJ  C20  H10  single    0.930  0.020  1.080
 XCJ  C21  H11  single    0.930  0.020  1.080
 XCJ  C22  H12  single    0.930  0.020  1.080
 XCJ  C23  H13  single    0.930  0.020  1.080
 XCJ  N12  H14  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
 XCJ  H3   C01  H2   110.47  3.000
 XCJ  H3   C01  H1   110.14  3.000
 XCJ  H2   C01  H1   109.98  3.000
 XCJ  H3   C01  S02  109.33  3.000
 XCJ  H2   C01  S02  109.67  3.000
 XCJ  H1   C01  S02  107.19  3.000
 XCJ  S02  C03  C08  118.77  3.000
 XCJ  C08  C03  C04  122.21  3.000
 XCJ  S02  C03  C04  119.03  3.000
 XCJ  H4   C04  C05  121.43  3.000
 XCJ  H4   C04  C03  121.53  3.000
 XCJ  C05  C04  C03  117.04  3.000
 XCJ  S11  C05  C06  109.80  3.000
 XCJ  C06  C05  C04  121.94  3.000
 XCJ  S11  C05  C04  128.26  3.000
 XCJ  N09  C06  C07  125.29  3.000
 XCJ  C07  C06  C05  119.68  3.000
 XCJ  N09  C06  C05  115.02  3.000
 XCJ  H5   C07  C08  120.82  3.000
 XCJ  H5   C07  C06  120.15  3.000
 XCJ  C08  C07  C06  119.03  3.000
 XCJ  H6   C08  C07  119.53  3.000
 XCJ  H6   C08  C03  120.38  3.000
 XCJ  C07  C08  C03  120.09  3.000
 XCJ  S11  C10  N12  121.79  3.000
 XCJ  N12  C10  N09  121.21  3.000
 XCJ  S11  C10  N09  117.00  3.000
 XCJ  O25  C13  N12  121.15  3.000
 XCJ  N12  C13  C14  114.71  3.000
 XCJ  O25  C13  C14  124.12  3.000
 XCJ  H8   C14  H7   106.46  3.000
 XCJ  H8   C14  C15  109.96  3.000
 XCJ  H7   C14  C15  110.24  3.000
 XCJ  H8   C14  C13  107.00  3.000
 XCJ  H7   C14  C13  110.54  3.000
 XCJ  C15  C14  C13  112.42  3.000
 XCJ  N24  C15  C16  115.26  3.000
 XCJ  C16  C15  C14  124.50  3.000
 XCJ  N24  C15  C14  120.24  3.000
 XCJ  H9   C16  S17  121.27  3.000
 XCJ  H9   C16  C15  128.58  3.000
 XCJ  S17  C16  C15  110.15  3.000
 XCJ  S17  C18  N24  115.19  3.000
 XCJ  S17  C18  N19  121.64  3.000
 XCJ  N24  C18  N19  123.16  3.000
 XCJ  H10  C20  N19  120.86  3.000
 XCJ  H10  C20  C21  131.32  3.000
 XCJ  N19  C20  C21  107.82  3.000
 XCJ  H11  C21  C22  126.84  3.000
 XCJ  H11  C21  C20  125.58  3.000
 XCJ  C22  C21  C20  107.59  3.000
 XCJ  H12  C22  C23  125.54  3.000
 XCJ  H12  C22  C21  127.00  3.000
 XCJ  C23  C22  C21  107.46  3.000
 XCJ  H13  C23  N19  121.99  3.000
 XCJ  H13  C23  C22  130.07  3.000
 XCJ  N19  C23  C22  107.94  3.000
 XCJ  C10  N09  C06  110.48  3.000
 XCJ  H14  N12  C13  119.97  3.000
 XCJ  H14  N12  C10  115.38  3.000
 XCJ  C13  N12  C10  124.65  3.000
 XCJ  C23  N19  C20  109.20  3.000
 XCJ  C23  N19  C18  126.49  3.000
 XCJ  C20  N19  C18  124.30  3.000
 XCJ  C18  N24  C15  110.90  3.000
 XCJ  O27  S02  O26  118.95  3.000
 XCJ  O27  S02  C03  108.25  3.000
 XCJ  O26  S02  C03  108.47  3.000
 XCJ  O27  S02  C01  108.16  3.000
 XCJ  O26  S02  C01  108.00  3.000
 XCJ  C03  S02  C01  104.01  3.000
 XCJ  C10  S11  C05   87.69  3.000
 XCJ  C18  S17  C16   88.49  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
 XCJ  CONST_01  S11  C05  C04  C03   180.00   0.0  0
 XCJ  CONST_02  C06  C05  C04  C03     0.00   0.0  0
 XCJ  CONST_03  C06  C07  C08  C03     0.00   0.0  0
 XCJ  CONST_04  C10  S11  C05  C04   180.00   0.0  0
 XCJ  CONST_05  N09  C06  C05  C04   180.00   0.0  0
 XCJ  CONST_06  C07  C06  C05  C04     0.00   0.0  0
 XCJ  CONST_07  C07  C08  C03  C04     0.00   0.0  0
 XCJ  CONST_08  N09  C10  S11  C05     0.00   0.0  0
 XCJ  CONST_09  C08  C03  C04  C05     0.00   0.0  0
 XCJ  CONST_10  C10  N09  C06  C05     0.00   0.0  0
 XCJ  CONST_11  C08  C07  C06  C05     0.00   0.0  0
 XCJ  CONST_12  C10  S11  C05  C06     0.00   0.0  0
 XCJ  CONST_13  S11  C10  N09  C06     0.00   0.0  0
 XCJ  CONST_14  S11  C05  C06  C07   180.00   0.0  0
 XCJ  CONST_15  C10  N09  C06  C07   180.00   0.0  0
 XCJ  CONST_16  N09  C06  C07  C08   180.00   0.0  0
 XCJ  CONST_17  N19  C18  N24  C15   180.00   0.0  0
 XCJ  CONST_18  S17  C18  N24  C15     0.00   0.0  0
 XCJ  CONST_19  C18  S17  C16  C15     0.00   0.0  0
 XCJ  CONST_20  N19  C18  S17  C16   180.00   0.0  0
 XCJ  CONST_21  N24  C18  S17  C16     0.00   0.0  0
 XCJ  CONST_22  C18  N24  C15  C16     0.00   0.0  0
 XCJ  CONST_23  C21  C20  N19  C18   180.00   0.0  0
 XCJ  CONST_24  C22  C23  N19  C18   180.00   0.0  0
 XCJ  CONST_25  C23  C22  C21  C20     0.00   0.0  0
 XCJ  CONST_26  C22  C23  N19  C20     0.00   0.0  0
 XCJ  CONST_27  N24  C18  N19  C20     0.00   0.0  0
 XCJ  CONST_28  S17  C18  N19  C20   180.00   0.0  0
 XCJ  CONST_29  N19  C23  C22  C21     0.00   0.0  0
 XCJ  CONST_30  C23  N19  C20  C21     0.00   0.0  0
 XCJ  CONST_31  N19  C20  C21  C22     0.00   0.0  0
 XCJ  CONST_32  N24  C18  N19  C23   180.00   0.0  0
 XCJ  CONST_33  S17  C18  N19  C23     0.00   0.0  0
 XCJ  CONST_34  S11  C05  C06  N09     0.00   0.0  0
 XCJ  CONST_35  S17  C16  C15  N24     0.00   0.0  0
 XCJ  CONST_36  N12  C10  S11  C05   180.00   0.0  0
 XCJ  CONST_37  S02  C03  C04  C05   180.00   0.0  0
 XCJ  CONST_38  N12  C10  N09  C06   180.00   0.0  0
 XCJ  CONST_39  S02  C03  C08  C07   180.00   0.0  0
 XCJ  CONST_40  C18  N24  C15  C14   180.00   0.0  0
 XCJ  CONST_41  S17  C16  C15  C14   180.00   0.0  0
 XCJ  CONST_42  H5   C07  C08  C03   180.00   0.0  0
 XCJ  CONST_43  H6   C08  C03  C04   180.00   0.0  0
 XCJ  CONST_44  H5   C07  C06  C05   180.00   0.0  0
 XCJ  CONST_45  H4   C04  C05  C06   180.00   0.0  0
 XCJ  CONST_46  H6   C08  C07  C06   180.00   0.0  0
 XCJ  CONST_47  H4   C04  C03  C08   180.00   0.0  0
 XCJ  CONST_48  H10  C20  N19  C18     0.00   0.0  0
 XCJ  CONST_49  H13  C23  N19  C18     0.00   0.0  0
 XCJ  CONST_50  H9   C16  S17  C18   180.00   0.0  0
 XCJ  CONST_51  H12  C22  C21  C20   180.00   0.0  0
 XCJ  CONST_52  H13  C23  N19  C20   180.00   0.0  0
 XCJ  CONST_53  H13  C23  C22  C21   180.00   0.0  0
 XCJ  CONST_54  H10  C20  C21  C22   180.00   0.0  0
 XCJ  CONST_55  H11  C21  C22  C23   180.00   0.0  0
 XCJ  CONST_56  H10  C20  N19  C23   180.00   0.0  0
 XCJ  CONST_57  H5   C07  C06  N09     0.00   0.0  0
 XCJ  CONST_58  H11  C21  C20  N19   180.00   0.0  0
 XCJ  CONST_59  H12  C22  C23  N19   180.00   0.0  0
 XCJ  CONST_60  H9   C16  C15  N24   180.00   0.0  0
 XCJ  CONST_61  H4   C04  C05  S11     0.00   0.0  0
 XCJ  CONST_62  S11  C10  N12  C13     0.00   0.0  0
 XCJ  CONST_63  N09  C10  N12  C13   180.00   0.0  0
 XCJ  CONST_64  H14  N12  C10  N09     0.00   0.0  0
 XCJ  CONST_65  H14  N12  C10  S11   180.00   0.0  0
 XCJ  CONST_66  O25  C13  N12  C10     0.00   0.0  0
 XCJ  CONST_67  C14  C13  N12  C10   180.00   0.0  0
 XCJ  CONST_68  H14  N12  C13  C14     0.00   0.0  0
 XCJ  CONST_69  H14  N12  C13  O25   180.00   0.0  0
 XCJ  Var_01    C04  C03  S02  C01  -101.71  30.0  1
 XCJ  Var_02    C08  C03  S02  C01    78.07  30.0  1
 XCJ  Var_03    O26  S02  C03  C04    13.07  30.0  2
 XCJ  Var_04    O27  S02  C03  C04   143.42  30.0  2
 XCJ  Var_05    O26  S02  C03  C08  -167.14  30.0  2
 XCJ  Var_06    O27  S02  C03  C08   -36.80  30.0  2
 XCJ  Var_07    N24  C15  C14  C13    75.81  30.0  2
 XCJ  Var_08    C16  C15  C14  C13  -103.91  30.0  2
 XCJ  Var_09    H7   C14  C15  C16    19.92  30.0  2
 XCJ  Var_10    H8   C14  C15  C16   137.00  30.0  2
 XCJ  Var_11    H7   C14  C15  N24  -160.37  30.0  2
 XCJ  Var_12    H8   C14  C15  N24   -43.29  30.0  2
 XCJ  Var_13    O25  C13  C14  C15   -28.33  30.0  3
 XCJ  Var_14    N12  C13  C14  C15   153.08  30.0  3
 XCJ  Var_15    H1   C01  S02  C03   179.93  30.0  3
 XCJ  Var_16    H2   C01  S02  C03   -60.71  30.0  3
 XCJ  Var_17    H3   C01  S02  C03    60.55  30.0  3
 XCJ  Var_18    H7   C14  C13  N12    29.43  30.0  2
 XCJ  Var_19    H8   C14  C13  N12   -86.10  30.0  2
 XCJ  Var_20    H7   C14  C13  O25  -151.99  30.0  2
 XCJ  Var_21    H8   C14  C13  O25    92.49  30.0  2
 XCJ  Var_22    H1   C01  S02  O26    64.81  30.0  3
 XCJ  Var_23    H2   C01  S02  O26  -175.82  30.0  3
 XCJ  Var_24    H3   C01  S02  O26   -54.56  30.0  3
 XCJ  Var_25    H1   C01  S02  O27   -65.15  30.0  3
 XCJ  Var_26    H2   C01  S02  O27    54.22  30.0  3
 XCJ  Var_27    H3   C01  S02  O27   175.48  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
 XCJ  plan-1  C14  0.020
 XCJ  plan-1  C15  0.020
 XCJ  plan-1  C16  0.020
 XCJ  plan-1  C18  0.020
 XCJ  plan-1  N19  0.020
 XCJ  plan-1  N24  0.020
 XCJ  plan-1  S17  0.020
 XCJ  plan-1  H9   0.020
 XCJ  plan-2  C18  0.020
 XCJ  plan-2  C20  0.020
 XCJ  plan-2  C21  0.020
 XCJ  plan-2  C22  0.020
 XCJ  plan-2  C23  0.020
 XCJ  plan-2  N19  0.020
 XCJ  plan-2  H11  0.020
 XCJ  plan-2  H12  0.020
 XCJ  plan-2  H13  0.020
 XCJ  plan-2  H10  0.020
 XCJ  plan-3  C03  0.020
 XCJ  plan-3  C04  0.020
 XCJ  plan-3  C05  0.020
 XCJ  plan-3  C06  0.020
 XCJ  plan-3  C07  0.020
 XCJ  plan-3  C08  0.020
 XCJ  plan-3  C10  0.020
 XCJ  plan-3  N09  0.020
 XCJ  plan-3  N12  0.020
 XCJ  plan-3  S02  0.020
 XCJ  plan-3  S11  0.020
 XCJ  plan-3  H4   0.020
 XCJ  plan-3  H5   0.020
 XCJ  plan-3  H6   0.020
 XCJ  plan-4  C10  0.020
 XCJ  plan-4  C13  0.020
 XCJ  plan-4  C14  0.020
 XCJ  plan-4  N12  0.020
 XCJ  plan-4  O25  0.020
 XCJ  plan-4  H14  0.020

