# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 13:55:08 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)Oc1ccc(cc1)c2csnn2
#
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
 RU4  RU4  '4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate'  ligand  28  17  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RU4
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
 RU4  N1   N  NH1   0  -0.652   4.6790   0.0144  -0.0807
 RU4  N3   N  N     0  -0.247  -3.6264   1.1309  -0.2338
 RU4  C4   C  CR6   0   0.357   1.2309  -0.2908  -0.5015
 RU4  C5   C  CR16  0  -0.291   0.5644   0.8651  -0.8736
 RU4  C6   C  CR16  0  -0.283  -0.8115   0.9344  -0.7345
 RU4  C7   C  CR6   0   0.072  -1.5331  -0.1447  -0.2221
 RU4  C8   C  CR16  0  -0.322  -0.8404  -1.2965   0.1479
 RU4  C10  C  CR5   0   0.343  -2.9898  -0.0655  -0.0802
 RU4  C1   C  CH3   0  -0.699   7.0926   0.0659   0.2320
 RU4  C11  C  CR15  0  -0.580  -3.8614  -1.0857   0.1992
 RU4  C2   C  CH2   0  -0.262   5.7505   0.5714   0.7238
 RU4  C3   C  C     0   0.737   3.3947   0.1670   0.2493
 RU4  C9   C  CR16  0  -0.295   0.5358  -1.3729   0.0120
 RU4  N2   N  N     0  -0.323  -4.8825   1.0961  -0.0924
 RU4  O1   O  O     0  -0.498   2.9696   0.7141   1.2411
 RU4  O2   O  O2    0  -0.524   2.5890  -0.3962  -0.6904
 RU4  S1   S  S2    0   0.447  -5.4197  -0.4561   0.2525
 RU4  H1   H  HNH1  0   0.407   4.9109  -0.4099  -0.9652
 RU4  H3   H  HCR6  0   0.277   1.1099   1.7058  -1.2823
 RU4  H4   H  HCR6  0   0.267  -1.3256   1.8373  -1.0340
 RU4  H5   H  HCR6  0   0.264  -1.3672  -2.1473   0.5597
 RU4  H7   H  HCH3  0   0.237   7.1623  -1.0194   0.3096
 RU4  H8   H  HCH3  0   0.235   7.2681   0.3472  -0.8072
 RU4  H9   H  HCH3  0   0.247   7.8925   0.4970   0.8317
 RU4  H10  H  HCR5  0   0.330  -3.6485  -2.1311   0.3578
 RU4  H12  H  HCH2  0   0.237   5.7260   1.6635   0.6823
 RU4  H13  H  HCH2  0   0.241   5.6052   0.2871   1.7668
 RU4  H14  H  HCR6  0   0.278   1.0626  -2.2719   0.3044

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
 RU4  N1   C3   single    1.335  0.020  1.335
 RU4  N1   C2   single    1.451  0.020  1.451
 RU4  O1   C3   double    1.210  0.020  1.210
 RU4  C3   O2   single    1.360  0.020  1.360
 RU4  C2   C1   single    1.516  0.020  1.516
 RU4  O2   C4   single    1.375  0.020  1.375
 RU4  C4   C9   aromatic  1.385  0.020  1.385
 RU4  C4   C5   aromatic  1.385  0.020  1.385
 RU4  C9   C8   aromatic  1.385  0.020  1.385
 RU4  C5   C6   aromatic  1.385  0.020  1.385
 RU4  C8   C7   aromatic  1.394  0.020  1.394
 RU4  C6   C7   aromatic  1.396  0.020  1.396
 RU4  C7   C10  single    1.466  0.020  1.466
 RU4  C10  C11  aromatic  1.371  0.020  1.371
 RU4  C10  N3   aromatic  1.364  0.020  1.364
 RU4  C11  S1   aromatic  1.682  0.020  1.682
 RU4  N3   N2   aromatic  1.264  0.020  1.264
 RU4  S1   N2   aromatic  1.678  0.020  1.678
 RU4  N1   H1   single    0.860  0.020  1.020
 RU4  C5   H3   single    0.930  0.020  1.080
 RU4  C6   H4   single    0.930  0.020  1.080
 RU4  C8   H5   single    0.930  0.020  1.080
 RU4  C1   H7   single    0.970  0.020  1.090
 RU4  C1   H8   single    0.970  0.020  1.090
 RU4  C1   H9   single    0.970  0.020  1.090
 RU4  C11  H10  single    0.930  0.020  1.080
 RU4  C2   H12  single    0.970  0.020  1.090
 RU4  C2   H13  single    0.970  0.020  1.090
 RU4  C9   H14  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
 RU4  H1   N1   C3   119.11  3.000
 RU4  H1   N1   C2   118.56  3.000
 RU4  C3   N1   C2   121.97  3.000
 RU4  N2   N3   C10  115.27  3.000
 RU4  O2   C4   C9   119.13  3.000
 RU4  C9   C4   C5   120.67  3.000
 RU4  O2   C4   C5   120.14  3.000
 RU4  H3   C5   C6   119.99  3.000
 RU4  H3   C5   C4   120.47  3.000
 RU4  C6   C5   C4   119.53  3.000
 RU4  H4   C6   C7   120.10  3.000
 RU4  H4   C6   C5   119.11  3.000
 RU4  C7   C6   C5   120.79  3.000
 RU4  C10  C7   C8   120.85  3.000
 RU4  C10  C7   C6   120.51  3.000
 RU4  C8   C7   C6   118.65  3.000
 RU4  H5   C8   C9   118.54  3.000
 RU4  H5   C8   C7   120.58  3.000
 RU4  C9   C8   C7   120.88  3.000
 RU4  C11  C10  C7   127.70  3.000
 RU4  C11  C10  N3   112.28  3.000
 RU4  C7   C10  N3   120.02  3.000
 RU4  H9   C1   H8   107.73  3.000
 RU4  H9   C1   H7   107.94  3.000
 RU4  H8   C1   H7   108.32  3.000
 RU4  H9   C1   C2   109.85  3.000
 RU4  H8   C1   C2   111.44  3.000
 RU4  H7   C1   C2   111.43  3.000
 RU4  H10  C11  S1   122.76  3.000
 RU4  H10  C11  C10  128.74  3.000
 RU4  S1   C11  C10  108.49  3.000
 RU4  H13  C2   H12  107.08  3.000
 RU4  H13  C2   C1   109.95  3.000
 RU4  H12  C2   C1   109.92  3.000
 RU4  H13  C2   N1   109.37  3.000
 RU4  H12  C2   N1   110.23  3.000
 RU4  C1   C2   N1   110.23  3.000
 RU4  O2   C3   O1   123.06  3.000
 RU4  O2   C3   N1   110.60  3.000
 RU4  O1   C3   N1   126.34  3.000
 RU4  H14  C9   C8   120.20  3.000
 RU4  H14  C9   C4   120.32  3.000
 RU4  C8   C9   C4   119.48  3.000
 RU4  S1   N2   N3   111.49  3.000
 RU4  C3   O2   C4   117.29  3.000
 RU4  N2   S1   C11   92.47  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
 RU4  CONST_01  C8   C7   C10  N3    180.00   0.0  0
 RU4  CONST_02  C6   C7   C10  N3      0.00   0.0  0
 RU4  CONST_03  S1   C11  C10  N3      0.00   0.0  0
 RU4  CONST_04  C11  S1   N2   N3      0.00   0.0  0
 RU4  CONST_05  C7   C8   C9   C4      0.00   0.0  0
 RU4  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 RU4  CONST_07  C8   C9   C4   C5      0.00   0.0  0
 RU4  CONST_08  C8   C7   C6   C5      0.00   0.0  0
 RU4  CONST_09  C10  C7   C6   C5    180.00   0.0  0
 RU4  CONST_10  C9   C4   C5   C6      0.00   0.0  0
 RU4  CONST_11  C9   C8   C7   C6      0.00   0.0  0
 RU4  CONST_12  C11  C10  C7   C6    180.00   0.0  0
 RU4  CONST_13  S1   C11  C10  C7    180.00   0.0  0
 RU4  CONST_14  N2   N3   C10  C7    180.00   0.0  0
 RU4  CONST_15  C11  C10  C7   C8      0.00   0.0  0
 RU4  CONST_16  C9   C8   C7   C10   180.00   0.0  0
 RU4  CONST_17  N2   S1   C11  C10     0.00   0.0  0
 RU4  CONST_18  S1   N2   N3   C10     0.00   0.0  0
 RU4  CONST_19  N2   N3   C10  C11     0.00   0.0  0
 RU4  CONST_20  O2   C4   C5   C6    180.00   0.0  0
 RU4  CONST_21  O2   C4   C9   C8    180.00   0.0  0
 RU4  CONST_22  H10  C11  C10  N3    180.00   0.0  0
 RU4  CONST_23  H5   C8   C9   C4    180.00   0.0  0
 RU4  CONST_24  H4   C6   C5   C4    180.00   0.0  0
 RU4  CONST_25  H14  C9   C4   C5    180.00   0.0  0
 RU4  CONST_26  H3   C5   C6   C7    180.00   0.0  0
 RU4  Var_01    C9   C4   O2   C3   -100.51  30.0  2
 RU4  Var_02    O1   C3   O2   C4      1.97  30.0  1
 RU4  Var_03    C3   N1   C2   C1    171.37  30.0  2
 RU4  Var_04    H7   C1   C2   N1    -61.12  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
 RU4  plan-1  N3   0.020
 RU4  plan-1  C7   0.020
 RU4  plan-1  C10  0.020
 RU4  plan-1  C11  0.020
 RU4  plan-1  N2   0.020
 RU4  plan-1  S1   0.020
 RU4  plan-1  H10  0.020
 RU4  plan-2  C4   0.020
 RU4  plan-2  C5   0.020
 RU4  plan-2  C6   0.020
 RU4  plan-2  C7   0.020
 RU4  plan-2  C8   0.020
 RU4  plan-2  C10  0.020
 RU4  plan-2  C9   0.020
 RU4  plan-2  O2   0.020
 RU4  plan-2  H3   0.020
 RU4  plan-2  H4   0.020
 RU4  plan-2  H5   0.020
 RU4  plan-2  H14  0.020
 RU4  plan-3  N1   0.020
 RU4  plan-3  C3   0.020
 RU4  plan-3  O1   0.020
 RU4  plan-3  O2   0.020

