# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 17:21:55 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: methyl (2Z)-(3-{4-[(4-tert-butylphenyl)carbamoyl]phenyl}-4-oxo-1,3-thiazolidin-2-ylidene)(cyano)acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C(/C#N)=C/1SCC(=O)N/1c2ccc(cc2)C(=O)Nc3ccc(cc3)C(C)(C)C
#
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
 1KL  1KL  'methyl (2Z)-(3-{4-[(4-tert-butylphenyl)carbamoyl]phenyl}-4-oxo-1,3-thiazolidin-2-ylidene)(cyano)acetate'  ligand  55  32  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1KL
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
 1KL  C1   C  C     0  -0.237  -4.4601   1.1094   0.0937
 1KL  C2   C  CSP   0   0.059  -3.2095   1.7183  -0.1754
 1KL  C4   C  C     0   0.628  -5.6187   2.0024   0.1660
 1KL  O5   O  O     0  -0.452  -6.7463   1.6177   0.3846
 1KL  O6   O  O2    0  -0.457  -5.2898   3.2642  -0.0333
 1KL  C7   C  CH3   0  -0.427  -6.3367   4.2366   0.0059
 1KL  C8   C  CR5   0   0.261  -4.6438  -0.2380   0.2929
 1KL  C10  C  CR5   0   0.591  -4.0485  -2.5076   0.4910
 1KL  C11  C  CH2   0  -0.710  -5.5180  -2.5945   0.7613
 1KL  C14  C  CR6   0   0.205  -2.2993  -0.9222  -0.0514
 1KL  C15  C  CR16  0  -0.205  -1.8845  -0.9195  -1.3731
 1KL  C16  C  CR16  0  -0.271  -0.5622  -0.6375  -1.6626
 1KL  C17  C  CR6   0  -0.016   0.3469  -0.3925  -0.6363
 1KL  C18  C  CR16  0  -0.299  -0.0874  -0.4152   0.6864
 1KL  C19  C  CR16  0  -0.202  -1.4129  -0.6833   0.9833
 1KL  C20  C  C     0   0.527   1.7578  -0.0649  -1.0171
 1KL  N3   N  NS    0  -0.245  -2.2368   2.2993  -0.3951
 1KL  N9   N  NR5   0  -0.649  -3.6675  -1.1908   0.2486
 1KL  S12  S  S2    0   0.223  -6.2016  -0.9277   0.6439
 1KL  O13  O  O     0  -0.390  -3.2716  -3.4215   0.4749
 1KL  O21  O  O     0  -0.457   2.0042   0.4826  -2.0777
 1KL  N22  N  NH1   0  -0.756   2.6919  -0.4329  -0.1106
 1KL  C23  C  CR6   0   0.359   4.0747  -0.2104  -0.1223
 1KL  C24  C  CR16  0  -0.340   4.7889  -0.6621   0.9905
 1KL  C25  C  CR16  0  -0.298   6.1547  -0.4811   1.0758
 1KL  C26  C  CR6   0   0.188   6.8786   0.1553   0.0635
 1KL  C27  C  CR16  0  -0.330   6.1519   0.5934  -1.0371
 1KL  C28  C  CR16  0  -0.295   4.7750   0.4219  -1.1446
 1KL  C29  C  CT    0  -0.171   8.3833   0.3500   0.2081
 1KL  C30  C  CH3   0  -0.629   8.6597   1.2284   1.4356
 1KL  C31  C  CH3   0  -0.632   9.0611  -1.0131   0.3987
 1KL  C32  C  CH3   0  -0.665   9.0002   1.0267  -1.0160
 1KL  H1   H  HCH3  0   0.246  -7.0622   4.0665  -0.7888
 1KL  H2   H  HCH3  0   0.245  -6.8451   4.2348   0.9693
 1KL  H3   H  HCH3  0   0.259  -5.8526   5.1962  -0.1456
 1KL  H4   H  HCH2  0   0.346  -5.9921  -3.2523   0.0325
 1KL  H5   H  HCH2  0   0.346  -5.6892  -3.0037   1.7575
 1KL  H6   H  HCR6  0   0.285  -2.5915  -1.1162  -2.1684
 1KL  H7   H  HCR6  0   0.274  -0.2356  -0.6147  -2.6933
 1KL  H8   H  HCR6  0   0.274   0.5861  -0.1954   1.5047
 1KL  H9   H  HCR6  0   0.287  -1.7557  -0.6842   2.0095
 1KL  H10  H  HNH1  0   0.423   2.3681  -0.9622   0.6844
 1KL  H11  H  HCR6  0   0.268   4.2669  -1.1564   1.8019
 1KL  H12  H  HCR6  0   0.250   6.6594  -0.8470   1.9615
 1KL  H13  H  HCR6  0   0.252   6.6511   1.0899  -1.8578
 1KL  H14  H  HCR6  0   0.277   4.2720   0.7860  -2.0246
 1KL  H15  H  HCH3  0   0.227   8.2640   0.7867   2.3509
 1KL  H16  H  HCH3  0   0.226   9.7348   1.3612   1.5742
 1KL  H17  H  HCH3  0   0.228   8.2122   2.2174   1.3202
 1KL  H18  H  HCH3  0   0.228   8.8947  -1.6616  -0.4632
 1KL  H19  H  HCH3  0   0.227  10.1390  -0.8856   0.5183
 1KL  H20  H  HCH3  0   0.227   8.6951  -1.5326   1.2855
 1KL  H21  H  HCH3  0   0.230   8.5868   2.0224  -1.1873
 1KL  H22  H  HCH3  0   0.237  10.0752   1.1422  -0.8687
 1KL  H23  H  HCH3  0   0.229   8.8563   0.4394  -1.9251

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
 1KL  O21  C20  double    1.219  0.020  1.219
 1KL  C18  C19  aromatic  1.385  0.020  1.385
 1KL  C18  C17  aromatic  1.392  0.020  1.392
 1KL  C30  C29  single    1.535  0.020  1.535
 1KL  C19  C14  aromatic  1.383  0.020  1.383
 1KL  C25  C24  aromatic  1.380  0.020  1.380
 1KL  C25  C26  aromatic  1.398  0.020  1.398
 1KL  C24  C23  aromatic  1.397  0.020  1.397
 1KL  C32  C29  single    1.529  0.020  1.529
 1KL  C20  C17  single    1.498  0.020  1.498
 1KL  C20  N22  single    1.353  0.020  1.353
 1KL  O13  C10  double    1.200  0.020  1.200
 1KL  C17  C16  aromatic  1.393  0.020  1.393
 1KL  C29  C26  single    1.524  0.020  1.524
 1KL  C29  C31  single    1.534  0.020  1.534
 1KL  C26  C27  aromatic  1.390  0.020  1.390
 1KL  C23  N22  single    1.401  0.020  1.401
 1KL  C23  C28  aromatic  1.391  0.020  1.391
 1KL  C10  N9   single    1.392  0.020  1.392
 1KL  C10  C11  single    1.497  0.020  1.497
 1KL  C14  N9   single    1.426  0.020  1.426
 1KL  C14  C15  aromatic  1.385  0.020  1.385
 1KL  N9   C8   single    1.365  0.020  1.365
 1KL  C11  S12  single    1.805  0.020  1.805
 1KL  C27  C28  aromatic  1.392  0.020  1.392
 1KL  C16  C15  aromatic  1.383  0.020  1.383
 1KL  N3   C2   triple    1.154  0.020  1.154
 1KL  C8   S12  single    1.739  0.020  1.739
 1KL  C8   C1   double    1.374  0.020  1.374
 1KL  C2   C1   single    1.417  0.020  1.417
 1KL  C1   C4   single    1.465  0.020  1.465
 1KL  C4   O5   double    1.211  0.020  1.211
 1KL  C4   O6   single    1.319  0.020  1.319
 1KL  O6   C7   single    1.429  0.020  1.429
 1KL  C7   H1   single    0.970  0.020  1.090
 1KL  C7   H2   single    0.970  0.020  1.090
 1KL  C7   H3   single    0.970  0.020  1.090
 1KL  C11  H4   single    0.970  0.020  1.090
 1KL  C11  H5   single    0.970  0.020  1.090
 1KL  C15  H6   single    0.930  0.020  1.080
 1KL  C16  H7   single    0.930  0.020  1.080
 1KL  C18  H8   single    0.930  0.020  1.080
 1KL  C19  H9   single    0.930  0.020  1.080
 1KL  N22  H10  single    0.860  0.020  1.020
 1KL  C24  H11  single    0.930  0.020  1.080
 1KL  C25  H12  single    0.930  0.020  1.080
 1KL  C27  H13  single    0.930  0.020  1.080
 1KL  C28  H14  single    0.930  0.020  1.080
 1KL  C30  H15  single    0.970  0.020  1.090
 1KL  C30  H16  single    0.970  0.020  1.090
 1KL  C30  H17  single    0.970  0.020  1.090
 1KL  C31  H18  single    0.970  0.020  1.090
 1KL  C31  H19  single    0.970  0.020  1.090
 1KL  C31  H20  single    0.970  0.020  1.090
 1KL  C32  H21  single    0.970  0.020  1.090
 1KL  C32  H22  single    0.970  0.020  1.090
 1KL  C32  H23  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
 1KL  C8   C1   C4   119.01  3.000
 1KL  C4   C1   C2   116.46  3.000
 1KL  C8   C1   C2   124.53  3.000
 1KL  N3   C2   C1   180.00  3.000
 1KL  O6   C4   O5   124.28  3.000
 1KL  O6   C4   C1   112.24  3.000
 1KL  O5   C4   C1   123.48  3.000
 1KL  C7   O6   C4   117.64  3.000
 1KL  H3   C7   H2   109.45  3.000
 1KL  H3   C7   H1   109.47  3.000
 1KL  H2   C7   H1   109.52  3.000
 1KL  H3   C7   O6   105.72  3.000
 1KL  H2   C7   O6   111.40  3.000
 1KL  H1   C7   O6   111.20  3.000
 1KL  S12  C8   N9   111.74  3.000
 1KL  S12  C8   C1   122.52  3.000
 1KL  N9   C8   C1   125.74  3.000
 1KL  O13  C10  N9   122.76  3.000
 1KL  N9   C10  C11  110.80  3.000
 1KL  O13  C10  C11  126.45  3.000
 1KL  H5   C11  H4   108.42  3.000
 1KL  H5   C11  S12  110.27  3.000
 1KL  H4   C11  S12  110.42  3.000
 1KL  H5   C11  C10  109.93  3.000
 1KL  H4   C11  C10  109.95  3.000
 1KL  S12  C11  C10  107.84  3.000
 1KL  N9   C14  C19  119.34  3.000
 1KL  N9   C14  C15  119.23  3.000
 1KL  C19  C14  C15  121.43  3.000
 1KL  H6   C15  C16  120.53  3.000
 1KL  H6   C15  C14  120.34  3.000
 1KL  C16  C15  C14  119.11  3.000
 1KL  H7   C16  C17  120.10  3.000
 1KL  H7   C16  C15  119.51  3.000
 1KL  C17  C16  C15  120.38  3.000
 1KL  C20  C17  C18  122.61  3.000
 1KL  C20  C17  C16  117.77  3.000
 1KL  C18  C17  C16  119.58  3.000
 1KL  H8   C18  C19  118.23  3.000
 1KL  H8   C18  C17  121.38  3.000
 1KL  C19  C18  C17  120.36  3.000
 1KL  H9   C19  C18  120.45  3.000
 1KL  H9   C19  C14  120.42  3.000
 1KL  C18  C19  C14  119.12  3.000
 1KL  N22  C20  O21  124.46  3.000
 1KL  N22  C20  C17  114.87  3.000
 1KL  O21  C20  C17  120.67  3.000
 1KL  C14  N9   C10  118.51  3.000
 1KL  C14  N9   C8   124.16  3.000
 1KL  C10  N9   C8   117.32  3.000
 1KL  C11  S12  C8    92.30  3.000
 1KL  H10  N22  C23  114.02  3.000
 1KL  H10  N22  C20  116.70  3.000
 1KL  C23  N22  C20  129.27  3.000
 1KL  C28  C23  C24  118.35  3.000
 1KL  C28  C23  N22  125.13  3.000
 1KL  C24  C23  N22  116.52  3.000
 1KL  H11  C24  C25  119.34  3.000
 1KL  H11  C24  C23  119.83  3.000
 1KL  C25  C24  C23  120.83  3.000
 1KL  H12  C25  C26  120.32  3.000
 1KL  H12  C25  C24  117.86  3.000
 1KL  C26  C25  C24  121.83  3.000
 1KL  C29  C26  C27  123.44  3.000
 1KL  C27  C26  C25  116.51  3.000
 1KL  C29  C26  C25  120.05  3.000
 1KL  H13  C27  C28  117.05  3.000
 1KL  H13  C27  C26  120.30  3.000
 1KL  C28  C27  C26  122.66  3.000
 1KL  H14  C28  C27  118.91  3.000
 1KL  H14  C28  C23  121.27  3.000
 1KL  C27  C28  C23  119.83  3.000
 1KL  C32  C29  C31  108.33  3.000
 1KL  C31  C29  C30  109.24  3.000
 1KL  C32  C29  C30  108.33  3.000
 1KL  C31  C29  C26  109.54  3.000
 1KL  C32  C29  C26  112.27  3.000
 1KL  C30  C29  C26  109.08  3.000
 1KL  H17  C30  H16  107.87  3.000
 1KL  H17  C30  H15  107.87  3.000
 1KL  H16  C30  H15  107.45  3.000
 1KL  H17  C30  C29  111.11  3.000
 1KL  H16  C30  C29  110.40  3.000
 1KL  H15  C30  C29  111.97  3.000
 1KL  H20  C31  H19  107.32  3.000
 1KL  H20  C31  H18  107.93  3.000
 1KL  H19  C31  H18  107.84  3.000
 1KL  H20  C31  C29  112.08  3.000
 1KL  H19  C31  C29  110.24  3.000
 1KL  H18  C31  C29  111.25  3.000
 1KL  H23  C32  H22  107.40  3.000
 1KL  H23  C32  H21  108.06  3.000
 1KL  H22  C32  H21  107.32  3.000
 1KL  H23  C32  C29  112.05  3.000
 1KL  H22  C32  C29  109.66  3.000
 1KL  H21  C32  C29  112.12  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
 1KL  CONST_01  C17  C18  C19  C14    0.00   0.0  0
 1KL  CONST_02  C17  C16  C15  C14    0.00   0.0  0
 1KL  CONST_03  C18  C19  C14  C15    0.00   0.0  0
 1KL  CONST_04  C18  C17  C16  C15    0.00   0.0  0
 1KL  CONST_05  C19  C18  C17  C16    0.00   0.0  0
 1KL  CONST_06  C19  C14  C15  C16    0.00   0.0  0
 1KL  CONST_07  C26  C25  C24  C23    0.00   0.0  0
 1KL  CONST_08  C26  C27  C28  C23    0.00   0.0  0
 1KL  CONST_09  C27  C26  C25  C24    0.00   0.0  0
 1KL  CONST_10  C27  C28  C23  C24    0.00   0.0  0
 1KL  CONST_11  C28  C23  C24  C25    0.00   0.0  0
 1KL  CONST_12  C28  C27  C26  C25    0.00   0.0  0
 1KL  CONST_13  N9   C14  C15  C16  180.00   0.0  0
 1KL  CONST_14  N9   C14  C19  C18  180.00   0.0  0
 1KL  CONST_15  C11  C10  N9   C8     0.00   0.0  0
 1KL  CONST_16  C14  N9   C10  C11  180.00   0.0  0
 1KL  CONST_17  C20  C17  C16  C15  180.00   0.0  0
 1KL  CONST_18  C20  C17  C18  C19  180.00   0.0  0
 1KL  CONST_19  C25  C24  C23  N22  180.00   0.0  0
 1KL  CONST_20  C27  C28  C23  N22  180.00   0.0  0
 1KL  CONST_21  C29  C26  C25  C24  180.00   0.0  0
 1KL  CONST_22  C29  C26  C27  C28  180.00   0.0  0
 1KL  CONST_23  O13  C10  N9   C8   180.00   0.0  0
 1KL  CONST_24  O13  C10  N9   C14    0.00   0.0  0
 1KL  CONST_25  H8   C18  C19  C14  180.00   0.0  0
 1KL  CONST_26  H7   C16  C15  C14  180.00   0.0  0
 1KL  CONST_27  H9   C19  C14  C15  180.00   0.0  0
 1KL  CONST_28  H6   C15  C16  C17  180.00   0.0  0
 1KL  CONST_29  H12  C25  C24  C23  180.00   0.0  0
 1KL  CONST_30  H13  C27  C28  C23  180.00   0.0  0
 1KL  CONST_31  H14  C28  C23  C24  180.00   0.0  0
 1KL  CONST_32  H11  C24  C25  C26  180.00   0.0  0
 1KL  CONST_33  C23  N22  C20  C17  180.00   0.0  0
 1KL  CONST_34  C24  C23  N22  C20  180.00   0.0  0
 1KL  CONST_35  C28  C23  N22  C20    0.00   0.0  0
 1KL  CONST_36  H10  N22  C23  C24    0.00   0.0  0
 1KL  CONST_37  C23  N22  C20  O21    0.00   0.0  0
 1KL  Var_01    C19  C14  N9   C8    93.05  30.0  2
 1KL  Var_02    C10  C11  S12  C8    -0.66  30.0  1
 1KL  Var_03    S12  C8   N9   C10   -0.50  30.0  1
 1KL  Var_04    N9   C8   S12  C11    0.67  30.0  1
 1KL  Var_05    S12  C11  C10  N9     0.51  30.0  1
 1KL  Var_06    O21  C20  C17  C16   28.64  30.0  2
 1KL  Var_07    C30  C29  C26  C25  -61.60  30.0  2
 1KL  Var_08    C8   C1   C4   O5    -0.55  30.0  1
 1KL  Var_09    H15  C30  C29  C26   58.90  30.0  3
 1KL  Var_10    H21  C32  C29  C26   61.05  30.0  3
 1KL  Var_11    H18  C31  C29  C26   61.24  30.0  3
 1KL  Var_12    H1   C7   O6   C4   -63.15  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
 1KL  plan-1  C14  0.020
 1KL  plan-1  C15  0.020
 1KL  plan-1  C16  0.020
 1KL  plan-1  C17  0.020
 1KL  plan-1  C18  0.020
 1KL  plan-1  C19  0.020
 1KL  plan-1  C20  0.020
 1KL  plan-1  N9   0.020
 1KL  plan-1  H6   0.020
 1KL  plan-1  H7   0.020
 1KL  plan-1  H8   0.020
 1KL  plan-1  H9   0.020
 1KL  plan-2  N22  0.020
 1KL  plan-2  C23  0.020
 1KL  plan-2  C24  0.020
 1KL  plan-2  C25  0.020
 1KL  plan-2  C26  0.020
 1KL  plan-2  C27  0.020
 1KL  plan-2  C28  0.020
 1KL  plan-2  C29  0.020
 1KL  plan-2  H11  0.020
 1KL  plan-2  H12  0.020
 1KL  plan-2  H13  0.020
 1KL  plan-2  H14  0.020
 1KL  plan-3  C17  0.020
 1KL  plan-3  C20  0.020
 1KL  plan-3  O21  0.020
 1KL  plan-3  N22  0.020
 1KL  plan-3  C23  0.020
 1KL  plan-3  H10  0.020
 1KL  plan-4  C8   0.020
 1KL  plan-4  C10  0.020
 1KL  plan-4  C11  0.020
 1KL  plan-4  C14  0.020
 1KL  plan-4  N9   0.020
 1KL  plan-4  O13  0.020
 1KL  plan-5  C1   0.020
 1KL  plan-5  C4   0.020
 1KL  plan-5  O5   0.020
 1KL  plan-5  O6   0.020

