# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 14:02:47 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 4-[2-[(4-methoxyphenyl)carbonylamino]-1,3-thiazol-5-yl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C(=O)Nc2sc(cn2)c3ccc(cc3)C(O)=O
#
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
 HCK  HCK  '4-[2-[(4-methoxyphenyl)carbonylamino]-1,3-thiazol-5-yl]benzoic acid'  ligand  38  25  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HCK
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
 HCK  C1   C  CR16   0  -0.324  -3.8207   1.0442  -0.3769
 HCK  C2   C  CR6    0   0.166  -3.3783  -0.2182   0.0250
 HCK  C3   C  CR16   0  -0.324  -4.3430  -1.1918   0.3053
 HCK  C4   C  CR16   0  -0.265  -5.6910  -0.9080   0.1846
 HCK  C5   C  CR6    0  -0.113  -6.1330   0.3518  -0.2156
 HCK  C6   C  CR16   0  -0.268  -5.1735   1.3203  -0.4923
 HCK  C13  C  CR5    0  -0.265  -1.9592  -0.5297   0.1508
 HCK  C15  C  CR15   0  -0.043  -1.3576  -1.6836   0.5565
 HCK  N16  N  N      0  -0.384   0.0034  -1.6914   0.6001
 HCK  C17  C  CR5    0   0.311   0.4784  -0.5529   0.2211
 HCK  S18  S  S2     0   0.207  -0.7169   0.6226  -0.2276
 HCK  C24  C  C      0   0.397  -7.6190   0.6567  -0.3472
 HCK  O26  O  OC    -1  -0.592  -7.9219   1.8156  -0.6900
 HCK  O28  O  O      0  -0.592  -8.4019  -0.2804  -0.1006
 HCK  N30  N  NH1    0  -0.739   1.8085  -0.2098   0.1569
 HCK  C32  C  C      0   0.538   2.8546  -1.0939   0.0107
 HCK  C33  C  CR6    0  -0.085   4.2027  -0.4791   0.0706
 HCK  O36  O  O      0  -0.431   2.6873  -2.2808  -0.1709
 HCK  C38  C  CR16   0  -0.273   4.4717   0.7302   0.7179
 HCK  C39  C  CR16   0  -0.327   5.7522   1.2399   0.7607
 HCK  C40  C  CR6    0   0.394   6.8057   0.5529   0.1495
 HCK  C41  C  CR16   0  -0.370   6.5505  -0.6595  -0.4929
 HCK  C42  C  CR16   0  -0.243   5.2619  -1.1644  -0.5174
 HCK  O49  O  O2     0  -0.461   8.0132   1.1226   0.2339
 HCK  C51  C  CH3    0  -0.441   9.1188   0.4751  -0.3709
 HCK  H1   H  HCR6   0   0.247  -3.1094   1.8305  -0.6033
 HCK  H2   H  HCR6   0   0.247  -4.0426  -2.1825   0.6211
 HCK  H3   H  HCR6   0   0.248  -6.4167  -1.6795   0.4042
 HCK  H4   H  HCR6   0   0.249  -5.4893   2.3062  -0.8056
 HCK  H5   H  HCR5   0   0.274  -1.8884  -2.5763   0.8555
 HCK  H7   H  HNH1   0   0.433   2.0169   0.7754   0.0982
 HCK  H8   H  HCR6   0   0.266   3.6911   1.2807   1.2282
 HCK  H9   H  HCR6   0   0.274   5.9504   2.1712   1.2753
 HCK  H10  H  HCR6   0   0.288   7.3394  -1.2197  -0.9752
 HCK  H11  H  HCR6   0   0.268   5.0802  -2.1069  -1.0164
 HCK  H12  H  HCH3   0   0.264   9.9845   1.1030  -0.1779
 HCK  H13  H  HCH3   0   0.235   9.2955  -0.5134   0.0594
 HCK  H14  H  HCH3   0   0.235   8.9885   0.3748  -1.4510

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
 HCK  C51  O49  single    1.417  0.020  1.417
 HCK  O49  C40  single    1.338  0.020  1.338
 HCK  C39  C40  aromatic  1.398  0.020  1.398
 HCK  C39  C38  aromatic  1.379  0.020  1.379
 HCK  C40  C41  aromatic  1.396  0.020  1.396
 HCK  C38  C33  aromatic  1.398  0.020  1.398
 HCK  C41  C42  aromatic  1.384  0.020  1.384
 HCK  C33  C42  aromatic  1.392  0.020  1.392
 HCK  C33  C32  single    1.483  0.020  1.483
 HCK  O36  C32  double    1.212  0.020  1.212
 HCK  C32  N30  single    1.377  0.020  1.377
 HCK  N30  C17  single    1.375  0.020  1.375
 HCK  S18  C17  aromatic  1.735  0.020  1.735
 HCK  S18  C13  aromatic  1.736  0.020  1.736
 HCK  C17  N16  aromatic  1.291  0.020  1.291
 HCK  C3   C4   aromatic  1.383  0.020  1.383
 HCK  C3   C2   aromatic  1.399  0.020  1.399
 HCK  C4   C5   aromatic  1.394  0.020  1.394
 HCK  C13  C2   single    1.458  0.020  1.458
 HCK  C13  C15  aromatic  1.363  0.020  1.363
 HCK  N16  C15  aromatic  1.362  0.020  1.362
 HCK  C2   C1   aromatic  1.397  0.020  1.397
 HCK  O28  C24  deloc     1.246  0.020  1.246
 HCK  C5   C24  single    1.523  0.020  1.523
 HCK  C5   C6   aromatic  1.391  0.020  1.391
 HCK  C24  O26  deloc     1.246  0.020  1.246
 HCK  C1   C6   aromatic  1.385  0.020  1.385
 HCK  C1   H1   single    0.930  0.020  1.080
 HCK  C3   H2   single    0.930  0.020  1.080
 HCK  C4   H3   single    0.930  0.020  1.080
 HCK  C6   H4   single    0.930  0.020  1.080
 HCK  C15  H5   single    0.930  0.020  1.080
 HCK  N30  H7   single    0.860  0.020  1.020
 HCK  C38  H8   single    0.930  0.020  1.080
 HCK  C39  H9   single    0.930  0.020  1.080
 HCK  C41  H10  single    0.930  0.020  1.080
 HCK  C42  H11  single    0.930  0.020  1.080
 HCK  C51  H12  single    0.970  0.020  1.090
 HCK  C51  H13  single    0.970  0.020  1.090
 HCK  C51  H14  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
 HCK  H1   C1   C6   118.60  3.000
 HCK  H1   C1   C2   120.51  3.000
 HCK  C6   C1   C2   120.89  3.000
 HCK  C13  C2   C3   120.34  3.000
 HCK  C13  C2   C1   121.74  3.000
 HCK  C3   C2   C1   117.92  3.000
 HCK  H2   C3   C4   118.94  3.000
 HCK  H2   C3   C2   120.27  3.000
 HCK  C4   C3   C2   120.79  3.000
 HCK  H3   C4   C5   119.35  3.000
 HCK  H3   C4   C3   119.34  3.000
 HCK  C5   C4   C3   121.31  3.000
 HCK  C24  C5   C6   121.10  3.000
 HCK  C6   C5   C4   117.88  3.000
 HCK  C24  C5   C4   121.02  3.000
 HCK  H4   C6   C5   119.40  3.000
 HCK  H4   C6   C1   119.39  3.000
 HCK  C5   C6   C1   121.21  3.000
 HCK  S18  C13  C15  108.12  3.000
 HCK  C15  C13  C2   129.49  3.000
 HCK  S18  C13  C2   122.39  3.000
 HCK  H5   C15  N16  118.51  3.000
 HCK  H5   C15  C13  124.39  3.000
 HCK  N16  C15  C13  117.09  3.000
 HCK  C17  N16  C15  110.70  3.000
 HCK  N30  C17  S18  119.02  3.000
 HCK  S18  C17  N16  114.83  3.000
 HCK  N30  C17  N16  126.15  3.000
 HCK  C17  S18  C13   89.25  3.000
 HCK  O28  C24  O26  126.97  3.000
 HCK  O26  C24  C5   116.57  3.000
 HCK  O28  C24  C5   116.46  3.000
 HCK  H7   N30  C32  117.63  3.000
 HCK  H7   N30  C17  116.50  3.000
 HCK  C32  N30  C17  125.41  3.000
 HCK  O36  C32  C33  122.51  3.000
 HCK  O36  C32  N30  122.64  3.000
 HCK  C33  C32  N30  114.84  3.000
 HCK  C42  C33  C38  118.37  3.000
 HCK  C42  C33  C32  118.08  3.000
 HCK  C38  C33  C32  123.53  3.000
 HCK  H8   C38  C39  117.82  3.000
 HCK  H8   C38  C33  121.29  3.000
 HCK  C39  C38  C33  120.86  3.000
 HCK  H9   C39  C40  119.51  3.000
 HCK  H9   C39  C38  120.20  3.000
 HCK  C40  C39  C38  120.29  3.000
 HCK  O49  C40  C41  124.34  3.000
 HCK  C41  C40  C39  119.36  3.000
 HCK  O49  C40  C39  116.30  3.000
 HCK  H10  C41  C42  118.84  3.000
 HCK  H10  C41  C40  121.47  3.000
 HCK  C42  C41  C40  119.69  3.000
 HCK  H11  C42  C41  118.84  3.000
 HCK  H11  C42  C33  119.73  3.000
 HCK  C41  C42  C33  121.43  3.000
 HCK  C51  O49  C40  118.86  3.000
 HCK  H14  C51  H13  109.00  3.000
 HCK  H14  C51  H12  108.89  3.000
 HCK  H13  C51  H12  108.90  3.000
 HCK  H14  C51  O49  111.77  3.000
 HCK  H13  C51  O49  111.81  3.000
 HCK  H12  C51  O49  106.37  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
 HCK  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 HCK  CONST_02  S18  C13  C2   C1      0.00   0.0  0
 HCK  CONST_03  C15  C13  C2   C1    180.00   0.0  0
 HCK  CONST_04  C4   C5   C6   C1      0.00   0.0  0
 HCK  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 HCK  CONST_06  C17  S18  C13  C2    180.00   0.0  0
 HCK  CONST_07  N16  C15  C13  C2    180.00   0.0  0
 HCK  CONST_08  C5   C6   C1   C2      0.00   0.0  0
 HCK  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 HCK  CONST_10  S18  C13  C2   C3    180.00   0.0  0
 HCK  CONST_11  C15  C13  C2   C3      0.00   0.0  0
 HCK  CONST_12  C6   C1   C2   C3      0.00   0.0  0
 HCK  CONST_13  C13  C2   C3   C4    180.00   0.0  0
 HCK  CONST_14  C13  C2   C1   C6    180.00   0.0  0
 HCK  CONST_15  N16  C17  S18  C13     0.00   0.0  0
 HCK  CONST_16  C17  N16  C15  C13     0.00   0.0  0
 HCK  CONST_17  C17  S18  C13  C15     0.00   0.0  0
 HCK  CONST_18  S18  C17  N16  C15     0.00   0.0  0
 HCK  CONST_19  S18  C13  C15  N16     0.00   0.0  0
 HCK  CONST_20  C40  C39  C38  C33     0.00   0.0  0
 HCK  CONST_21  C40  C41  C42  C33     0.00   0.0  0
 HCK  CONST_22  C41  C40  C39  C38     0.00   0.0  0
 HCK  CONST_23  C41  C42  C33  C38     0.00   0.0  0
 HCK  CONST_24  C42  C41  C40  C39     0.00   0.0  0
 HCK  CONST_25  C42  C33  C38  C39     0.00   0.0  0
 HCK  CONST_26  C24  C5   C6   C1    180.00   0.0  0
 HCK  CONST_27  C24  C5   C4   C3    180.00   0.0  0
 HCK  CONST_28  N30  C17  S18  C13   180.00   0.0  0
 HCK  CONST_29  N30  C17  N16  C15   180.00   0.0  0
 HCK  CONST_30  C39  C38  C33  C32   180.00   0.0  0
 HCK  CONST_31  C41  C42  C33  C32   180.00   0.0  0
 HCK  CONST_32  O49  C40  C39  C38   180.00   0.0  0
 HCK  CONST_33  O49  C40  C41  C42   180.00   0.0  0
 HCK  CONST_34  H2   C3   C2   C1    180.00   0.0  0
 HCK  CONST_35  H3   C4   C3   C2    180.00   0.0  0
 HCK  CONST_36  H5   C15  C13  C2      0.00   0.0  0
 HCK  CONST_37  H4   C6   C1   C2    180.00   0.0  0
 HCK  CONST_38  H1   C1   C2   C3    180.00   0.0  0
 HCK  CONST_39  H9   C39  C38  C33   180.00   0.0  0
 HCK  CONST_40  H10  C41  C42  C33   180.00   0.0  0
 HCK  CONST_41  H11  C42  C33  C38   180.00   0.0  0
 HCK  CONST_42  H8   C38  C39  C40   180.00   0.0  0
 HCK  CONST_43  C33  C32  N30  C17   180.00   0.0  0
 HCK  CONST_47  O36  C32  N30  C17     0.00   0.0  0
 HCK  Var_01    O28  C24  C5   C4     -1.13  30.0  2
 HCK  Var_02    C38  C33  C32  N30    24.14  30.0  1
 HCK  Var_03    H12  C51  O49  C40  -179.79  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
 HCK  plan-1  C2   0.020
 HCK  plan-1  C13  0.020
 HCK  plan-1  C15  0.020
 HCK  plan-1  N16  0.020
 HCK  plan-1  C17  0.020
 HCK  plan-1  S18  0.020
 HCK  plan-1  N30  0.020
 HCK  plan-1  H5   0.020
 HCK  plan-2  C1   0.020
 HCK  plan-2  C2   0.020
 HCK  plan-2  C3   0.020
 HCK  plan-2  C4   0.020
 HCK  plan-2  C5   0.020
 HCK  plan-2  C6   0.020
 HCK  plan-2  C13  0.020
 HCK  plan-2  C24  0.020
 HCK  plan-2  H1   0.020
 HCK  plan-2  H2   0.020
 HCK  plan-2  H3   0.020
 HCK  plan-2  H4   0.020
 HCK  plan-3  C32  0.020
 HCK  plan-3  C33  0.020
 HCK  plan-3  C38  0.020
 HCK  plan-3  C39  0.020
 HCK  plan-3  C40  0.020
 HCK  plan-3  C41  0.020
 HCK  plan-3  C42  0.020
 HCK  plan-3  O49  0.020
 HCK  plan-3  H8   0.020
 HCK  plan-3  H9   0.020
 HCK  plan-3  H10  0.020
 HCK  plan-3  H11  0.020
 HCK  plan-4  C17  0.020
 HCK  plan-4  N30  0.020
 HCK  plan-4  C32  0.020
 HCK  plan-4  C33  0.020
 HCK  plan-4  O36  0.020
 HCK  plan-4  H7   0.020
 HCK  plan-5  C5   0.020
 HCK  plan-5  C24  0.020
 HCK  plan-5  O26  0.020
 HCK  plan-5  O28  0.020

