# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 18:07:39 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: (8Z)-8-(1H-imidazol-5-ylmethylidene)-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1Nc2ccc3ncsc3c2/C1=C/c4[nH]cnc4
#
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
 34L  34L  (8Z)-8-(1H-imidazol-5-ylmethylidene)-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one  ligand  27  19  .  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_34L
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
 34L  C01  C  CR56  0  -0.404   1.8882  -0.3200   0.1725
 34L  C02  C  CR56  0   0.344   3.2243   0.1259   0.1499
 34L  C03  C  CR16  0  -0.326   3.5216   1.4659  -0.1082
 34L  C04  C  CR16  0  -0.294   2.4976   2.3659  -0.3417
 34L  C05  C  CR56  0   0.357   1.1879   1.9003  -0.3126
 34L  C06  C  CR56  0   0.176   0.8475   0.5695  -0.0617
 34L  N07  N  NR15  0  -0.762   0.0227   2.6200  -0.5161
 34L  C08  C  CR5   0   0.555  -1.0865   1.8386  -0.4132
 34L  C09  C  CR5   0  -0.061  -0.5997   0.4662  -0.1165
 34L  C10  C  C1    0  -0.395  -1.3371  -0.6583   0.0620
 34L  C11  C  CR5   0   0.301  -2.7391  -0.8825   0.0310
 34L  C12  C  CR15  0   0.105  -4.9014  -0.6249  -0.1267
 34L  N13  N  NR15  0  -0.643  -3.7400   0.0277  -0.1877
 34L  C14  C  CR15  0  -0.184  -3.4036  -2.0855   0.2181
 34L  N15  N  N     0  -0.434  -4.7358  -1.9134   0.1181
 34L  O16  O  O     0  -0.482  -2.2338   2.2454  -0.5493
 34L  N17  N  N     0  -0.370   4.1597  -0.8531   0.3986
 34L  C18  C  CR15  0  -0.213   3.5997  -1.9864   0.6022
 34L  S19  S  S2    0   0.178   1.8600  -2.0115   0.5177
 34L  H1   H  HCR6  0   0.274   4.5534   1.7902  -0.1243
 34L  H2   H  HCR6  0   0.279   2.7114   3.4067  -0.5433
 34L  H3   H  HNR5  0   0.419  -0.0141   3.6095  -0.7088
 34L  H4   H  H     0   0.266  -0.7912  -1.5730   0.2674
 34L  H5   H  HCR5  0   0.290  -5.8504  -0.1308  -0.2656
 34L  H6   H  HNR5  0   0.441  -3.5627   1.0171  -0.3590
 34L  H7   H  HCR5  0   0.276  -2.9571  -3.0486   0.4181
 34L  H9   H  HCR5  0   0.309   4.1365  -2.9003   0.8179

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
 34L  C12  N15  aromatic  1.322  0.020  1.322
 34L  C12  N13  aromatic  1.334  0.020  1.334
 34L  N15  C14  aromatic  1.347  0.020  1.347
 34L  N13  C11  aromatic  1.370  0.020  1.370
 34L  C14  C11  aromatic  1.387  0.020  1.387
 34L  O16  C08  double    1.225  0.020  1.225
 34L  C11  C10  single    1.420  0.020  1.420
 34L  C08  N07  single    1.361  0.020  1.361
 34L  C08  C09  single    1.486  0.020  1.486
 34L  C10  C09  double    1.357  0.020  1.357
 34L  N07  C05  single    1.385  0.020  1.385
 34L  C09  C06  single    1.452  0.020  1.452
 34L  C05  C06  aromatic  1.396  0.020  1.396
 34L  C05  C04  aromatic  1.390  0.020  1.390
 34L  C06  C01  aromatic  1.389  0.020  1.389
 34L  C04  C03  aromatic  1.383  0.020  1.383
 34L  C01  S19  aromatic  1.727  0.020  1.727
 34L  C01  C02  aromatic  1.409  0.020  1.409
 34L  S19  C18  aromatic  1.742  0.020  1.742
 34L  C03  C02  aromatic  1.397  0.020  1.397
 34L  C02  N17  aromatic  1.377  0.020  1.377
 34L  C18  N17  aromatic  1.280  0.020  1.280
 34L  C03  H1   single    0.930  0.020  1.080
 34L  C04  H2   single    0.930  0.020  1.080
 34L  N07  H3   single    0.860  0.020  1.020
 34L  C10  H4   single    0.930  0.020  1.080
 34L  C12  H5   single    0.930  0.020  1.080
 34L  N13  H6   single    0.860  0.020  1.020
 34L  C14  H7   single    0.930  0.020  1.080
 34L  C18  H9   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
 34L  S19  C01  C06  130.46  3.000
 34L  S19  C01  C02  109.19  3.000
 34L  C06  C01  C02  120.35  3.000
 34L  N17  C02  C03  124.82  3.000
 34L  N17  C02  C01  114.61  3.000
 34L  C03  C02  C01  120.56  3.000
 34L  H1   C03  C04  120.57  3.000
 34L  H1   C03  C02  119.56  3.000
 34L  C04  C03  C02  119.86  3.000
 34L  H2   C04  C05  120.83  3.000
 34L  H2   C04  C03  120.75  3.000
 34L  C05  C04  C03  118.42  3.000
 34L  N07  C05  C06  108.46  3.000
 34L  C06  C05  C04  123.54  3.000
 34L  N07  C05  C04  128.00  3.000
 34L  C09  C06  C05  107.70  3.000
 34L  C05  C06  C01  117.26  3.000
 34L  C09  C06  C01  135.04  3.000
 34L  H3   N07  C08  123.23  3.000
 34L  H3   N07  C05  124.66  3.000
 34L  C08  N07  C05  112.11  3.000
 34L  O16  C08  C09  129.47  3.000
 34L  C09  C08  N07  106.16  3.000
 34L  O16  C08  N07  124.36  3.000
 34L  C10  C09  C08  127.86  3.000
 34L  C10  C09  C06  126.57  3.000
 34L  C08  C09  C06  105.57  3.000
 34L  H4   C10  C11  111.58  3.000
 34L  H4   C10  C09  116.76  3.000
 34L  C11  C10  C09  131.66  3.000
 34L  C14  C11  N13  104.34  3.000
 34L  C14  C11  C10  127.37  3.000
 34L  N13  C11  C10  128.29  3.000
 34L  H5   C12  N15  125.48  3.000
 34L  H5   C12  N13  122.42  3.000
 34L  N15  C12  N13  112.11  3.000
 34L  H6   N13  C12  129.34  3.000
 34L  H6   N13  C11  122.98  3.000
 34L  C12  N13  C11  107.68  3.000
 34L  H7   C14  N15  122.45  3.000
 34L  H7   C14  C11  126.89  3.000
 34L  N15  C14  C11  110.67  3.000
 34L  C14  N15  C12  105.20  3.000
 34L  C18  N17  C02  111.16  3.000
 34L  H9   C18  S19  119.55  3.000
 34L  H9   C18  N17  124.23  3.000
 34L  S19  C18  N17  116.22  3.000
 34L  C18  S19  C01   88.81  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
 34L  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 34L  CONST_02  N17  C18  S19  C01     0.00   0.0  0
 34L  CONST_03  C04  C03  C02  C01     0.00   0.0  0
 34L  CONST_04  C18  N17  C02  C01     0.00   0.0  0
 34L  CONST_05  C05  C06  C01  C02     0.00   0.0  0
 34L  CONST_06  C18  S19  C01  C02     0.00   0.0  0
 34L  CONST_07  C05  C04  C03  C02     0.00   0.0  0
 34L  CONST_08  S19  C18  N17  C02     0.00   0.0  0
 34L  CONST_09  C06  C05  C04  C03     0.00   0.0  0
 34L  CONST_10  C06  C01  C02  C03     0.00   0.0  0
 34L  CONST_11  S19  C01  C02  C03   180.00   0.0  0
 34L  CONST_12  C18  N17  C02  C03   180.00   0.0  0
 34L  CONST_13  N17  C02  C03  C04   180.00   0.0  0
 34L  CONST_14  S19  C01  C06  C05   180.00   0.0  0
 34L  CONST_15  C18  S19  C01  C06   180.00   0.0  0
 34L  CONST_16  N17  C02  C01  C06   180.00   0.0  0
 34L  CONST_17  N15  C12  N13  C11     0.00   0.0  0
 34L  CONST_18  C12  N15  C14  C11     0.00   0.0  0
 34L  CONST_19  C14  C11  N13  C12     0.00   0.0  0
 34L  CONST_20  C14  N15  C12  N13     0.00   0.0  0
 34L  CONST_21  N15  C14  C11  N13     0.00   0.0  0
 34L  CONST_22  S19  C01  C02  N17     0.00   0.0  0
 34L  CONST_23  C09  C08  N07  C05     0.00   0.0  0
 34L  CONST_24  C12  N13  C11  C10   180.00   0.0  0
 34L  CONST_25  N15  C14  C11  C10   180.00   0.0  0
 34L  CONST_26  O16  C08  N07  C05   180.00   0.0  0
 34L  CONST_27  H9   C18  S19  C01   180.00   0.0  0
 34L  CONST_28  H1   C03  C02  C01   180.00   0.0  0
 34L  CONST_29  H2   C04  C03  C02   180.00   0.0  0
 34L  CONST_30  H5   C12  N13  C11   180.00   0.0  0
 34L  CONST_31  H7   C14  N15  C12   180.00   0.0  0
 34L  CONST_32  H6   N13  C11  C14   180.00   0.0  0
 34L  CONST_33  H3   N07  C08  C09   180.00   0.0  0
 34L  Var_01    C11  C10  C09  C06  -179.90  30.0  1
 34L  Var_02    N13  C11  C10  C09    -0.55  30.0  2

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
 34L  plan-1  C10  0.020
 34L  plan-1  C11  0.020
 34L  plan-1  C12  0.020
 34L  plan-1  N13  0.020
 34L  plan-1  C14  0.020
 34L  plan-1  N15  0.020
 34L  plan-1  H5   0.020
 34L  plan-1  H6   0.020
 34L  plan-1  H7   0.020
 34L  plan-2  C01  0.020
 34L  plan-2  C02  0.020
 34L  plan-2  C03  0.020
 34L  plan-2  C04  0.020
 34L  plan-2  C05  0.020
 34L  plan-2  C06  0.020
 34L  plan-2  N07  0.020
 34L  plan-2  C08  0.020
 34L  plan-2  C09  0.020
 34L  plan-2  C10  0.020
 34L  plan-2  O16  0.020
 34L  plan-2  N17  0.020
 34L  plan-2  C18  0.020
 34L  plan-2  S19  0.020
 34L  plan-2  H1   0.020
 34L  plan-2  H2   0.020
 34L  plan-2  H3   0.020
 34L  plan-2  H9   0.020

