# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 12:21:38 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: (2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc(cc1)N=C2SC(=C\c3ccncc3)/C(=O)N2CCOC
#
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
 4RM  4RM  (2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one  ligand  47  26  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4RM
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
 4RM  O01  O  O     0  -0.425  -2.3994  -3.0115   0.7926
 4RM  C02  C  CR5   0   0.667  -1.6085  -2.1044   0.6712
 4RM  N03  N  NR5   0  -0.545  -0.2499  -2.2552   0.7284
 4RM  C04  C  CH2   0  -0.358   0.3623  -3.5662   0.8825
 4RM  C05  C  CH2   0  -0.142   0.4438  -4.3171  -0.4307
 4RM  O06  O  O2    0  -0.473   1.1941  -3.5667  -1.3442
 4RM  C07  C  CH3   0  -0.393   1.2310  -4.1492  -2.6220
 4RM  C08  C  CR5   0   0.351   0.5101  -1.1169   0.5794
 4RM  S09  S  S2    0   0.145  -0.5278   0.3010   0.3115
 4RM  C10  C  CR5   0  -0.277  -1.9665  -0.6804   0.4394
 4RM  C11  C  C1    0  -0.269  -3.2442  -0.3082   0.2994
 4RM  C12  C  CR6   0   0.226  -3.7789   1.0192   0.0307
 4RM  C13  C  CR16  0  -0.365  -5.0430   1.1205  -0.5542
 4RM  C14  C  CR16  0  -0.056  -5.5575   2.3713  -0.8471
 4RM  N15  N  N     0  -0.400  -4.9187   3.5062  -0.5840
 4RM  C16  C  CR16  0  -0.055  -3.7291   3.4149  -0.0024
 4RM  C17  C  CR16  0  -0.386  -3.1187   2.2137   0.3224
 4RM  N18  N  N     0  -0.435   1.7625  -1.0979   0.6807
 4RM  C19  C  CR6   0   0.176   2.4759   0.0867   0.4801
 4RM  C20  C  CR16  0  -0.277   3.2598   0.5962   1.5142
 4RM  C21  C  CR16  0  -0.303   3.9943   1.7556   1.3259
 4RM  C22  C  CR6   0   0.118   3.9853   2.4315   0.1067
 4RM  C23  C  CH2   0  -0.501   4.8314   3.6564  -0.1042
 4RM  C24  C  CH3   0  -0.654   6.2326   3.3034  -0.6000
 4RM  C25  C  CR16  0  -0.303   3.2153   1.9021  -0.9248
 4RM  C26  C  CR16  0  -0.271   2.4682   0.7462  -0.7488
 4RM  H1   H  HCH2  0   0.282   1.3522  -3.4222   1.3104
 4RM  H2   H  HCH2  0   0.283  -0.2279  -4.1425   1.5935
 4RM  H3   H  HCH2  0   0.221   0.9028  -5.2961  -0.2324
 4RM  H4   H  HCH2  0   0.212  -0.5655  -4.5143  -0.8168
 4RM  H5   H  HCH3  0   0.205   1.7009  -5.1399  -2.6108
 4RM  H6   H  HCH3  0   0.205   0.2282  -4.2590  -3.0523
 4RM  H7   H  HCH3  0   0.234   1.8155  -3.4983  -3.2709
 4RM  H8   H  H     0   0.290  -3.9769  -1.1063   0.3538
 4RM  H10  H  HCR6  0   0.278  -5.6159   0.2325  -0.7873
 4RM  H11  H  HCR6  0   0.271  -6.5319   2.4583  -1.3139
 4RM  H12  H  HCR6  0   0.273  -3.2262   4.3478   0.2249
 4RM  H13  H  HCR6  0   0.271  -2.1648   2.2407   0.8308
 4RM  H14  H  HCR6  0   0.255   3.2797   0.0848   2.4683
 4RM  H15  H  HCR6  0   0.249   4.5880   2.1431   2.1460
 4RM  H16  H  HCH2  0   0.239   4.3465   4.3203  -0.8233
 4RM  H17  H  HCH2  0   0.239   4.9074   4.2138   0.8324
 4RM  H18  H  HCH3  0   0.231   6.8327   4.2014  -0.7508
 4RM  H19  H  HCH3  0   0.225   6.7529   2.6676   0.1177
 4RM  H20  H  HCH3  0   0.225   6.1885   2.7674  -1.5491
 4RM  H21  H  HCR6  0   0.250   3.1971   2.3980  -1.8885
 4RM  H22  H  HCR6  0   0.268   1.8956   0.3444  -1.5759

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
 4RM  C24  C23  single    1.528  0.020  1.528
 4RM  C23  C22  single    1.504  0.020  1.504
 4RM  C22  C21  aromatic  1.394  0.020  1.394
 4RM  C22  C25  aromatic  1.392  0.020  1.392
 4RM  C21  C20  aromatic  1.385  0.020  1.385
 4RM  C25  C26  aromatic  1.388  0.020  1.388
 4RM  C16  N15  aromatic  1.327  0.020  1.327
 4RM  C16  C17  aromatic  1.386  0.020  1.386
 4RM  C20  C19  aromatic  1.394  0.020  1.394
 4RM  C26  C19  aromatic  1.395  0.020  1.395
 4RM  N15  C14  aromatic  1.329  0.020  1.329
 4RM  C19  N18  single    1.397  0.020  1.397
 4RM  C17  C12  aromatic  1.396  0.020  1.396
 4RM  C14  C13  aromatic  1.384  0.020  1.384
 4RM  S09  C08  single    1.777  0.020  1.777
 4RM  S09  C10  single    1.746  0.020  1.746
 4RM  C12  C13  aromatic  1.396  0.020  1.396
 4RM  C12  C11  single    1.456  0.020  1.456
 4RM  N18  C08  double    1.257  0.020  1.257
 4RM  C08  N03  single    1.377  0.020  1.377
 4RM  C10  C11  double    1.338  0.020  1.338
 4RM  C10  C02  single    1.486  0.020  1.486
 4RM  N03  C02  single    1.368  0.020  1.368
 4RM  N03  C04  single    1.455  0.020  1.455
 4RM  C02  O01  double    1.210  0.020  1.210
 4RM  O06  C07  single    1.405  0.020  1.405
 4RM  O06  C05  single    1.400  0.020  1.400
 4RM  C04  C05  single    1.515  0.020  1.515
 4RM  C04  H1   single    0.970  0.020  1.090
 4RM  C04  H2   single    0.970  0.020  1.090
 4RM  C05  H3   single    0.970  0.020  1.090
 4RM  C05  H4   single    0.970  0.020  1.090
 4RM  C07  H5   single    0.970  0.020  1.090
 4RM  C07  H6   single    0.970  0.020  1.090
 4RM  C07  H7   single    0.970  0.020  1.090
 4RM  C11  H8   single    0.930  0.020  1.080
 4RM  C13  H10  single    0.930  0.020  1.080
 4RM  C14  H11  single    0.930  0.020  1.080
 4RM  C16  H12  single    0.930  0.020  1.080
 4RM  C17  H13  single    0.930  0.020  1.080
 4RM  C20  H14  single    0.930  0.020  1.080
 4RM  C21  H15  single    0.930  0.020  1.080
 4RM  C23  H16  single    0.970  0.020  1.090
 4RM  C23  H17  single    0.970  0.020  1.090
 4RM  C24  H18  single    0.970  0.020  1.090
 4RM  C24  H19  single    0.970  0.020  1.090
 4RM  C24  H20  single    0.970  0.020  1.090
 4RM  C25  H21  single    0.930  0.020  1.080
 4RM  C26  H22  single    0.930  0.020  1.080

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
 4RM  C10  C02  N03  110.57  3.000
 4RM  N03  C02  O01  124.22  3.000
 4RM  C10  C02  O01  125.21  3.000
 4RM  C08  N03  C04  121.61  3.000
 4RM  C04  N03  C02  121.44  3.000
 4RM  C08  N03  C02  116.90  3.000
 4RM  H2   C04  H1   107.83  3.000
 4RM  H2   C04  C05  109.44  3.000
 4RM  H1   C04  C05  110.95  3.000
 4RM  H2   C04  N03  108.53  3.000
 4RM  H1   C04  N03  107.77  3.000
 4RM  C05  C04  N03  112.18  3.000
 4RM  H4   C05  H3   106.69  3.000
 4RM  H4   C05  O06  111.05  3.000
 4RM  H3   C05  O06  111.79  3.000
 4RM  H4   C05  C04  110.14  3.000
 4RM  H3   C05  C04  107.91  3.000
 4RM  O06  C05  C04  109.19  3.000
 4RM  C07  O06  C05  112.66  3.000
 4RM  H7   C07  H6   108.46  3.000
 4RM  H7   C07  H5   108.42  3.000
 4RM  H6   C07  H5   107.78  3.000
 4RM  H7   C07  O06  107.95  3.000
 4RM  H6   C07  O06  111.98  3.000
 4RM  H5   C07  O06  112.12  3.000
 4RM  N18  C08  S09  125.59  3.000
 4RM  N18  C08  N03  123.64  3.000
 4RM  S09  C08  N03  110.70  3.000
 4RM  C10  S09  C08   91.24  3.000
 4RM  C11  C10  S09  128.51  3.000
 4RM  C11  C10  C02  120.84  3.000
 4RM  S09  C10  C02  110.57  3.000
 4RM  H8   C11  C12  115.59  3.000
 4RM  H8   C11  C10  115.79  3.000
 4RM  C12  C11  C10  128.57  3.000
 4RM  C17  C12  C13  116.98  3.000
 4RM  C13  C12  C11  118.41  3.000
 4RM  C17  C12  C11  124.61  3.000
 4RM  H10  C13  C14  119.95  3.000
 4RM  H10  C13  C12  120.66  3.000
 4RM  C14  C13  C12  119.39  3.000
 4RM  H11  C14  N15  116.68  3.000
 4RM  H11  C14  C13  119.86  3.000
 4RM  N15  C14  C13  123.46  3.000
 4RM  C16  N15  C14  117.31  3.000
 4RM  H12  C16  C17  119.50  3.000
 4RM  H12  C16  N15  116.65  3.000
 4RM  C17  C16  N15  123.85  3.000
 4RM  H13  C17  C16  118.49  3.000
 4RM  H13  C17  C12  122.48  3.000
 4RM  C16  C17  C12  118.97  3.000
 4RM  C19  N18  C08  120.67  3.000
 4RM  C26  C19  C20  118.94  3.000
 4RM  C26  C19  N18  121.64  3.000
 4RM  C20  C19  N18  119.37  3.000
 4RM  H14  C20  C21  120.35  3.000
 4RM  H14  C20  C19  119.43  3.000
 4RM  C21  C20  C19  120.21  3.000
 4RM  H15  C21  C22  119.47  3.000
 4RM  H15  C21  C20  119.12  3.000
 4RM  C22  C21  C20  121.41  3.000
 4RM  C25  C22  C23  121.15  3.000
 4RM  C25  C22  C21  117.86  3.000
 4RM  C23  C22  C21  120.93  3.000
 4RM  H17  C23  H16  106.57  3.000
 4RM  H17  C23  C24  109.41  3.000
 4RM  H16  C23  C24  109.51  3.000
 4RM  H17  C23  C22  109.55  3.000
 4RM  H16  C23  C22  109.74  3.000
 4RM  C24  C23  C22  111.93  3.000
 4RM  H20  C24  H19  107.77  3.000
 4RM  H20  C24  H18  107.85  3.000
 4RM  H19  C24  H18  107.97  3.000
 4RM  H20  C24  C23  111.03  3.000
 4RM  H19  C24  C23  111.02  3.000
 4RM  H18  C24  C23  111.06  3.000
 4RM  H21  C25  C26  119.00  3.000
 4RM  H21  C25  C22  119.62  3.000
 4RM  C26  C25  C22  121.38  3.000
 4RM  H22  C26  C25  119.79  3.000
 4RM  H22  C26  C19  120.02  3.000
 4RM  C25  C26  C19  120.18  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
 4RM  CONST_01  N15  C16  C17  C12     0.00   0.0  0
 4RM  CONST_02  N15  C14  C13  C12     0.00   0.0  0
 4RM  CONST_03  C16  N15  C14  C13     0.00   0.0  0
 4RM  CONST_04  C16  C17  C12  C13     0.00   0.0  0
 4RM  CONST_05  C17  C16  N15  C14     0.00   0.0  0
 4RM  CONST_06  C17  C12  C13  C14     0.00   0.0  0
 4RM  CONST_07  C22  C21  C20  C19     0.00   0.0  0
 4RM  CONST_08  C22  C25  C26  C19     0.00   0.0  0
 4RM  CONST_09  C25  C22  C21  C20     0.00   0.0  0
 4RM  CONST_10  C25  C26  C19  C20     0.00   0.0  0
 4RM  CONST_11  C26  C25  C22  C21     0.00   0.0  0
 4RM  CONST_12  C26  C19  C20  C21     0.00   0.0  0
 4RM  CONST_13  S09  C08  N03  C02     0.00   0.0  0
 4RM  CONST_14  C10  C02  N03  C08     0.00   0.0  0
 4RM  CONST_15  C16  C17  C12  C11   180.00   0.0  0
 4RM  CONST_16  C14  C13  C12  C11   180.00   0.0  0
 4RM  CONST_17  C21  C20  C19  N18   180.00   0.0  0
 4RM  CONST_18  C25  C26  C19  N18   180.00   0.0  0
 4RM  CONST_19  C23  C22  C21  C20   180.00   0.0  0
 4RM  CONST_20  C26  C25  C22  C23   180.00   0.0  0
 4RM  CONST_21  C08  N03  C02  O01   180.00   0.0  0
 4RM  CONST_22  N18  C08  N03  C02   180.00   0.0  0
 4RM  CONST_23  C19  N18  C08  N03   180.00   0.0  0
 4RM  CONST_24  S09  C08  N03  C04   180.00   0.0  0
 4RM  CONST_25  C10  C02  N03  C04   180.00   0.0  0
 4RM  CONST_26  C19  N18  C08  S09     0.00   0.0  0
 4RM  CONST_27  H12  C16  C17  C12   180.00   0.0  0
 4RM  CONST_28  H11  C14  C13  C12   180.00   0.0  0
 4RM  CONST_29  H13  C17  C12  C13   180.00   0.0  0
 4RM  CONST_30  H10  C13  C14  N15   180.00   0.0  0
 4RM  CONST_31  H15  C21  C20  C19   180.00   0.0  0
 4RM  CONST_32  H21  C25  C26  C19   180.00   0.0  0
 4RM  CONST_33  H22  C26  C19  C20   180.00   0.0  0
 4RM  CONST_34  H14  C20  C21  C22   180.00   0.0  0
 4RM  CONST_35  C04  N03  C02  O01     0.00   0.0  0
 4RM  CONST_36  N18  C08  N03  C04     0.00   0.0  0
 4RM  Var_01    C12  C11  C10  C02  -178.06  30.0  2
 4RM  Var_02    C20  C19  N18  C08   120.07  30.0  3
 4RM  Var_03    C17  C12  C11  C10   -23.60  30.0  3
 4RM  Var_04    C05  C04  N03  C02    80.89  30.0  3
 4RM  Var_05    C24  C23  C22  C21    88.12  30.0  2
 4RM  Var_06    O06  C05  C04  N03    58.99  30.0  3
 4RM  Var_07    H18  C24  C23  C22   179.84  30.0  3
 4RM  Var_08    H5   C07  O06  C05   -61.62  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
 4RM  plan-1  O01  0.020
 4RM  plan-1  C02  0.020
 4RM  plan-1  N03  0.020
 4RM  plan-1  C04  0.020
 4RM  plan-1  C08  0.020
 4RM  plan-1  S09  0.020
 4RM  plan-1  C10  0.020
 4RM  plan-1  C11  0.020
 4RM  plan-1  N18  0.020
 4RM  plan-1  C19  0.020
 4RM  plan-2  C11  0.020
 4RM  plan-2  C12  0.020
 4RM  plan-2  C13  0.020
 4RM  plan-2  C14  0.020
 4RM  plan-2  N15  0.020
 4RM  plan-2  C16  0.020
 4RM  plan-2  C17  0.020
 4RM  plan-2  H10  0.020
 4RM  plan-2  H11  0.020
 4RM  plan-2  H12  0.020
 4RM  plan-2  H13  0.020
 4RM  plan-3  N18  0.020
 4RM  plan-3  C19  0.020
 4RM  plan-3  C20  0.020
 4RM  plan-3  C21  0.020
 4RM  plan-3  C22  0.020
 4RM  plan-3  C23  0.020
 4RM  plan-3  C25  0.020
 4RM  plan-3  C26  0.020
 4RM  plan-3  H14  0.020
 4RM  plan-3  H15  0.020
 4RM  plan-3  H21  0.020
 4RM  plan-3  H22  0.020

