# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 17:32:37 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 6-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)pyridine-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc(cc1)N=C2S\C(=C/c3ccnc(Nc4ccc(cn4)C(O)=O)c3)C(=O)N2C
#
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
 4RJ  4RJ  '6-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)pyridine-3-carboxylic acid'  ligand  53  33  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4RJ
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
 4RJ  C01  C  CH3    0  -0.654  -6.9671   5.8029   0.5509
 4RJ  C02  C  CH2    0  -0.502  -5.6221   5.3071   0.0225
 4RJ  C03  C  CR6    0   0.122  -5.5153   3.8078   0.0618
 4RJ  C04  C  CR16   0  -0.301  -6.0678   3.0280  -0.9539
 4RJ  C05  C  CR16   0  -0.275  -6.0175   1.6449  -0.9113
 4RJ  C06  C  CR6    0   0.174  -5.3907   0.9984   0.1531
 4RJ  C07  C  CR16   0  -0.270  -4.8452   1.7650   1.1815
 4RJ  C08  C  CR16   0  -0.308  -4.9117   3.1508   1.1293
 4RJ  N09  N  N      0  -0.439  -5.3649  -0.4008   0.1825
 4RJ  C10  C  CR5    0   0.347  -4.2664  -1.0136   0.1411
 4RJ  S11  S  S2     0   0.141  -2.6611  -0.2765  -0.0235
 4RJ  C12  C  CR5    0  -0.281  -1.9047  -1.8507  -0.0552
 4RJ  C13  C  C1     0  -0.278  -0.6033  -2.1550  -0.1310
 4RJ  C14  C  CR6    0   0.273   0.5503  -1.2711  -0.2180
 4RJ  C15  C  CR16   0  -0.484   1.7979  -1.8250   0.0271
 4RJ  C16  C  CR6    0   0.545   2.9395  -1.0097  -0.0055
 4RJ  N17  N  NH1    0  -0.767   4.1459  -1.5993   0.2913
 4RJ  C18  C  CR6    0   0.513   5.4394  -1.1362   0.1475
 4RJ  C19  C  CR16   0  -0.410   6.4605  -1.8689   0.7726
 4RJ  C20  C  CR16   0  -0.164   7.7601  -1.4426   0.6219
 4RJ  C21  C  CR6    0  -0.208   8.0416  -0.3023  -0.1323
 4RJ  C22  C  CR16   0  -0.087   6.9521   0.3347  -0.7052
 4RJ  N23  N  N      0  -0.431   5.6873  -0.0614  -0.5829
 4RJ  C24  C  C      0   0.394   9.4581   0.2074  -0.3147
 4RJ  O25  O  O      0  -0.595  10.3588  -0.4532   0.2378
 4RJ  O26  O  OC    -1  -0.596   9.5984   1.2405  -0.9974
 4RJ  N27  N  N      0  -0.427   2.8746   0.2843  -0.2781
 4RJ  C28  C  CR16   0  -0.052   1.6803   0.8019  -0.5464
 4RJ  C29  C  CR16   0  -0.420   0.4963   0.0942  -0.5325
 4RJ  C30  C  CR5    0   0.658  -2.9251  -2.9265   0.0737
 4RJ  O31  O  O      0  -0.423  -2.6862  -4.1118   0.0794
 4RJ  N32  N  NR5    0  -0.539  -4.1768  -2.3839   0.1887
 4RJ  C33  C  CH3    0  -0.529  -5.3763  -3.1847   0.3359
 4RJ  H1   H  HCH3   0   0.231  -7.0332   6.8898   0.4916
 4RJ  H2   H  HCH3   0   0.225  -7.7943   5.3858  -0.0253
 4RJ  H3   H  HCH3   0   0.225  -7.1091   5.5157   1.5935
 4RJ  H4   H  HCH2   0   0.239  -5.4851   5.6563  -1.0038
 4RJ  H5   H  HCH2   0   0.239  -4.8153   5.7498   0.6106
 4RJ  H6   H  HCR6   0   0.250  -6.5456   3.5115  -1.7981
 4RJ  H7   H  HCR6   0   0.256  -6.4539   1.0577  -1.7095
 4RJ  H8   H  HCR6   0   0.268  -4.3833   1.2800   2.0328
 4RJ  H9   H  HCR6   0   0.250  -4.4795   3.7268   1.9394
 4RJ  H11  H  H      0   0.286  -0.3718  -3.2143  -0.0900
 4RJ  H12  H  HCR6   0   0.281   1.8920  -2.8815   0.2480
 4RJ  H13  H  HNH1   0   0.417   4.0751  -2.5220   0.6901
 4RJ  H14  H  HCR6   0   0.269   6.2270  -2.7476   1.3610
 4RJ  H15  H  HCR6   0   0.258   8.5651  -1.9897   1.0946
 4RJ  H16  H  HCR6   0   0.248   7.1077   1.2212  -1.3099
 4RJ  H18  H  HCR6   0   0.267   1.6665   1.8597  -0.7840
 4RJ  H19  H  HCR6   0   0.263  -0.4173   0.6066  -0.7942
 4RJ  H20  H  HCH3   0   0.266  -6.0449  -3.0217  -0.5067
 4RJ  H21  H  HCH3   0   0.271  -5.0938  -4.2314   0.3719
 4RJ  H22  H  HCH3   0   0.266  -5.8914  -2.9198   1.2564

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
 4RJ  C01  C02  single    1.528  0.020  1.528
 4RJ  C02  C03  single    1.504  0.020  1.504
 4RJ  C03  C04  aromatic  1.395  0.020  1.395
 4RJ  C03  C08  aromatic  1.391  0.020  1.391
 4RJ  C04  C05  aromatic  1.385  0.020  1.385
 4RJ  C08  C07  aromatic  1.388  0.020  1.388
 4RJ  C05  C06  aromatic  1.394  0.020  1.394
 4RJ  C07  C06  aromatic  1.394  0.020  1.394
 4RJ  C06  N09  single    1.400  0.020  1.400
 4RJ  C28  N27  aromatic  1.329  0.020  1.329
 4RJ  C28  C29  aromatic  1.379  0.020  1.379
 4RJ  N27  C16  aromatic  1.324  0.020  1.324
 4RJ  C29  C14  aromatic  1.402  0.020  1.402
 4RJ  N09  C10  double    1.259  0.020  1.259
 4RJ  S11  C10  single    1.774  0.020  1.774
 4RJ  S11  C12  single    1.747  0.020  1.747
 4RJ  C16  N17  single    1.375  0.020  1.375
 4RJ  C16  C15  aromatic  1.403  0.020  1.403
 4RJ  C10  N32  single    1.374  0.020  1.374
 4RJ  C14  C15  aromatic  1.387  0.020  1.387
 4RJ  C14  C13  single    1.456  0.020  1.456
 4RJ  N17  C18  single    1.381  0.020  1.381
 4RJ  C12  C13  double    1.339  0.020  1.339
 4RJ  C12  C30  single    1.488  0.020  1.488
 4RJ  N32  C30  single    1.369  0.020  1.369
 4RJ  N32  C33  single    1.450  0.020  1.450
 4RJ  C18  N23  aromatic  1.323  0.020  1.323
 4RJ  C18  C19  aromatic  1.404  0.020  1.404
 4RJ  N23  C22  aromatic  1.331  0.020  1.331
 4RJ  C30  O31  double    1.209  0.020  1.209
 4RJ  C19  C20  aromatic  1.376  0.020  1.376
 4RJ  C22  C21  aromatic  1.386  0.020  1.386
 4RJ  C20  C21  aromatic  1.396  0.020  1.396
 4RJ  C21  C24  single    1.516  0.020  1.516
 4RJ  C24  O25  deloc     1.246  0.020  1.246
 4RJ  C24  O26  deloc     1.246  0.020  1.246
 4RJ  C01  H1   single    0.970  0.020  1.090
 4RJ  C01  H2   single    0.970  0.020  1.090
 4RJ  C01  H3   single    0.970  0.020  1.090
 4RJ  C02  H4   single    0.970  0.020  1.090
 4RJ  C02  H5   single    0.970  0.020  1.090
 4RJ  C04  H6   single    0.930  0.020  1.080
 4RJ  C05  H7   single    0.930  0.020  1.080
 4RJ  C07  H8   single    0.930  0.020  1.080
 4RJ  C08  H9   single    0.930  0.020  1.080
 4RJ  C13  H11  single    0.930  0.020  1.080
 4RJ  C15  H12  single    0.930  0.020  1.080
 4RJ  N17  H13  single    0.860  0.020  1.020
 4RJ  C19  H14  single    0.930  0.020  1.080
 4RJ  C20  H15  single    0.930  0.020  1.080
 4RJ  C22  H16  single    0.930  0.020  1.080
 4RJ  C28  H18  single    0.930  0.020  1.080
 4RJ  C29  H19  single    0.930  0.020  1.080
 4RJ  C33  H20  single    0.970  0.020  1.090
 4RJ  C33  H21  single    0.970  0.020  1.090
 4RJ  C33  H22  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
 4RJ  H3   C01  H2   107.79  3.000
 4RJ  H3   C01  H1   107.85  3.000
 4RJ  H2   C01  H1   107.84  3.000
 4RJ  H3   C01  C02  111.09  3.000
 4RJ  H2   C01  C02  111.15  3.000
 4RJ  H1   C01  C02  110.98  3.000
 4RJ  H5   C02  H4   106.48  3.000
 4RJ  H5   C02  C03  109.73  3.000
 4RJ  H4   C02  C03  109.53  3.000
 4RJ  H5   C02  C01  109.43  3.000
 4RJ  H4   C02  C01  109.36  3.000
 4RJ  C03  C02  C01  112.15  3.000
 4RJ  C08  C03  C04  117.82  3.000
 4RJ  C08  C03  C02  121.45  3.000
 4RJ  C04  C03  C02  120.69  3.000
 4RJ  H6   C04  C05  119.05  3.000
 4RJ  H6   C04  C03  119.50  3.000
 4RJ  C05  C04  C03  121.45  3.000
 4RJ  H7   C05  C06  119.51  3.000
 4RJ  H7   C05  C04  120.29  3.000
 4RJ  C06  C05  C04  120.19  3.000
 4RJ  N09  C06  C07  121.81  3.000
 4RJ  N09  C06  C05  119.20  3.000
 4RJ  C07  C06  C05  118.96  3.000
 4RJ  H8   C07  C08  119.80  3.000
 4RJ  H8   C07  C06  120.03  3.000
 4RJ  C08  C07  C06  120.16  3.000
 4RJ  H9   C08  C07  118.89  3.000
 4RJ  H9   C08  C03  119.70  3.000
 4RJ  C07  C08  C03  121.40  3.000
 4RJ  C10  N09  C06  120.15  3.000
 4RJ  N32  C10  S11  111.01  3.000
 4RJ  N32  C10  N09  122.78  3.000
 4RJ  S11  C10  N09  126.19  3.000
 4RJ  C12  S11  C10   91.09  3.000
 4RJ  C30  C12  C13  120.47  3.000
 4RJ  C30  C12  S11  110.67  3.000
 4RJ  C13  C12  S11  128.82  3.000
 4RJ  H11  C13  C14  115.21  3.000
 4RJ  H11  C13  C12  115.29  3.000
 4RJ  C14  C13  C12  129.47  3.000
 4RJ  C29  C14  C15  117.59  3.000
 4RJ  C15  C14  C13  117.37  3.000
 4RJ  C29  C14  C13  125.04  3.000
 4RJ  H12  C15  C16  120.04  3.000
 4RJ  H12  C15  C14  120.24  3.000
 4RJ  C16  C15  C14  119.72  3.000
 4RJ  N27  C16  N17  120.43  3.000
 4RJ  N17  C16  C15  117.36  3.000
 4RJ  N27  C16  C15  122.19  3.000
 4RJ  H13  N17  C18  114.45  3.000
 4RJ  H13  N17  C16  114.61  3.000
 4RJ  C18  N17  C16  130.94  3.000
 4RJ  N23  C18  C19  122.25  3.000
 4RJ  C19  C18  N17  117.38  3.000
 4RJ  N23  C18  N17  120.35  3.000
 4RJ  H14  C19  C20  120.96  3.000
 4RJ  H14  C19  C18  120.57  3.000
 4RJ  C20  C19  C18  118.46  3.000
 4RJ  H15  C20  C21  119.94  3.000
 4RJ  H15  C20  C19  119.88  3.000
 4RJ  C21  C20  C19  120.18  3.000
 4RJ  C24  C21  C22  122.01  3.000
 4RJ  C24  C21  C20  121.87  3.000
 4RJ  C22  C21  C20  116.12  3.000
 4RJ  H16  C22  N23  115.53  3.000
 4RJ  H16  C22  C21  119.57  3.000
 4RJ  N23  C22  C21  124.90  3.000
 4RJ  C22  N23  C18  118.07  3.000
 4RJ  O26  C24  O25  126.94  3.000
 4RJ  O26  C24  C21  116.72  3.000
 4RJ  O25  C24  C21  116.34  3.000
 4RJ  C28  N27  C16  117.79  3.000
 4RJ  H18  C28  C29  119.46  3.000
 4RJ  H18  C28  N27  115.82  3.000
 4RJ  C29  C28  N27  124.71  3.000
 4RJ  H19  C29  C28  118.71  3.000
 4RJ  H19  C29  C14  123.30  3.000
 4RJ  C28  C29  C14  117.96  3.000
 4RJ  N32  C30  O31  124.66  3.000
 4RJ  O31  C30  C12  124.99  3.000
 4RJ  N32  C30  C12  110.34  3.000
 4RJ  C33  N32  C30  123.10  3.000
 4RJ  C33  N32  C10  120.03  3.000
 4RJ  C30  N32  C10  116.87  3.000
 4RJ  H22  C33  H21  109.28  3.000
 4RJ  H22  C33  H20  109.15  3.000
 4RJ  H21  C33  H20  109.30  3.000
 4RJ  H22  C33  N32  110.07  3.000
 4RJ  H21  C33  N32  108.71  3.000
 4RJ  H20  C33  N32  110.31  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
 4RJ  CONST_01  C06  C05  C04  C03     0.00   0.0  0
 4RJ  CONST_02  C06  C07  C08  C03     0.00   0.0  0
 4RJ  CONST_03  C07  C08  C03  C04     0.00   0.0  0
 4RJ  CONST_04  C07  C06  C05  C04     0.00   0.0  0
 4RJ  CONST_05  C08  C03  C04  C05     0.00   0.0  0
 4RJ  CONST_06  C08  C07  C06  C05     0.00   0.0  0
 4RJ  CONST_07  N27  C28  C29  C14     0.00   0.0  0
 4RJ  CONST_08  N27  C16  C15  C14     0.00   0.0  0
 4RJ  CONST_09  C28  N27  C16  C15     0.00   0.0  0
 4RJ  CONST_10  C28  C29  C14  C15     0.00   0.0  0
 4RJ  CONST_11  C29  C28  N27  C16     0.00   0.0  0
 4RJ  CONST_12  C29  C14  C15  C16     0.00   0.0  0
 4RJ  CONST_13  C21  C22  N23  C18     0.00   0.0  0
 4RJ  CONST_14  C21  C20  C19  C18     0.00   0.0  0
 4RJ  CONST_15  C22  N23  C18  C19     0.00   0.0  0
 4RJ  CONST_16  C22  C21  C20  C19     0.00   0.0  0
 4RJ  CONST_17  N23  C18  C19  C20     0.00   0.0  0
 4RJ  CONST_18  N23  C22  C21  C20     0.00   0.0  0
 4RJ  CONST_19  C12  C30  N32  C10     0.00   0.0  0
 4RJ  CONST_20  C30  N32  C10  S11     0.00   0.0  0
 4RJ  CONST_21  C05  C04  C03  C02   180.00   0.0  0
 4RJ  CONST_22  C07  C08  C03  C02   180.00   0.0  0
 4RJ  CONST_23  N09  C06  C05  C04   180.00   0.0  0
 4RJ  CONST_24  N09  C06  C07  C08   180.00   0.0  0
 4RJ  CONST_25  C28  C29  C14  C13   180.00   0.0  0
 4RJ  CONST_26  C16  C15  C14  C13   180.00   0.0  0
 4RJ  CONST_27  N17  C16  C15  C14   180.00   0.0  0
 4RJ  CONST_28  C28  N27  C16  N17   180.00   0.0  0
 4RJ  CONST_29  C22  N23  C18  N17   180.00   0.0  0
 4RJ  CONST_30  C20  C19  C18  N17   180.00   0.0  0
 4RJ  CONST_31  C24  C21  C20  C19   180.00   0.0  0
 4RJ  CONST_32  C24  C21  C22  N23   180.00   0.0  0
 4RJ  CONST_33  S11  C10  N09  C06     0.00   0.0  0
 4RJ  CONST_34  N32  C10  N09  C06   180.00   0.0  0
 4RJ  CONST_35  C30  N32  C10  N09   180.00   0.0  0
 4RJ  CONST_36  O31  C30  N32  C10   180.00   0.0  0
 4RJ  CONST_37  C33  N32  C10  S11   180.00   0.0  0
 4RJ  CONST_38  C33  N32  C30  C12   180.00   0.0  0
 4RJ  CONST_39  H7   C05  C04  C03   180.00   0.0  0
 4RJ  CONST_40  H8   C07  C08  C03   180.00   0.0  0
 4RJ  CONST_41  H9   C08  C03  C04   180.00   0.0  0
 4RJ  CONST_42  H6   C04  C05  C06   180.00   0.0  0
 4RJ  CONST_43  H18  C28  C29  C14   180.00   0.0  0
 4RJ  CONST_44  H19  C29  C14  C15   180.00   0.0  0
 4RJ  CONST_45  H16  C22  N23  C18   180.00   0.0  0
 4RJ  CONST_46  H15  C20  C19  C18   180.00   0.0  0
 4RJ  CONST_47  H14  C19  C20  C21   180.00   0.0  0
 4RJ  CONST_48  H12  C15  C16  N27   180.00   0.0  0
 4RJ  CONST_49  C33  N32  C10  N09     0.00   0.0  0
 4RJ  CONST_50  C33  N32  C30  O31     0.00   0.0  0
 4RJ  Var_01    C14  C13  C12  S11    -0.49  30.0  2
 4RJ  Var_02    C29  C14  C13  C12   -14.82  30.0  3
 4RJ  Var_03    C18  N17  C16  C15   168.67  30.0  2
 4RJ  Var_04    N23  C18  N17  C16   -13.38  30.0  2
 4RJ  Var_05    C04  C03  C02  C01    82.22  30.0  2
 4RJ  Var_06    O25  C24  C21  C20     0.51  30.0  2
 4RJ  Var_07    H20  C33  N32  C10    61.29  30.0  3
 4RJ  Var_08    H1   C01  C02  C03  -178.64  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
 4RJ  plan-1  C06  0.020
 4RJ  plan-1  N09  0.020
 4RJ  plan-1  C10  0.020
 4RJ  plan-1  S11  0.020
 4RJ  plan-1  C12  0.020
 4RJ  plan-1  C13  0.020
 4RJ  plan-1  C30  0.020
 4RJ  plan-1  O31  0.020
 4RJ  plan-1  N32  0.020
 4RJ  plan-1  C33  0.020
 4RJ  plan-2  C02  0.020
 4RJ  plan-2  C03  0.020
 4RJ  plan-2  C04  0.020
 4RJ  plan-2  C05  0.020
 4RJ  plan-2  C06  0.020
 4RJ  plan-2  C07  0.020
 4RJ  plan-2  C08  0.020
 4RJ  plan-2  N09  0.020
 4RJ  plan-2  H6   0.020
 4RJ  plan-2  H7   0.020
 4RJ  plan-2  H8   0.020
 4RJ  plan-2  H9   0.020
 4RJ  plan-3  N17  0.020
 4RJ  plan-3  C18  0.020
 4RJ  plan-3  C19  0.020
 4RJ  plan-3  C20  0.020
 4RJ  plan-3  C21  0.020
 4RJ  plan-3  C22  0.020
 4RJ  plan-3  N23  0.020
 4RJ  plan-3  C24  0.020
 4RJ  plan-3  H14  0.020
 4RJ  plan-3  H15  0.020
 4RJ  plan-3  H16  0.020
 4RJ  plan-4  C13  0.020
 4RJ  plan-4  C14  0.020
 4RJ  plan-4  C15  0.020
 4RJ  plan-4  C16  0.020
 4RJ  plan-4  N17  0.020
 4RJ  plan-4  N27  0.020
 4RJ  plan-4  C28  0.020
 4RJ  plan-4  C29  0.020
 4RJ  plan-4  H12  0.020
 4RJ  plan-4  H18  0.020
 4RJ  plan-4  H19  0.020
 4RJ  plan-5  C21  0.020
 4RJ  plan-5  C24  0.020
 4RJ  plan-5  O25  0.020
 4RJ  plan-5  O26  0.020

