# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 16:02:52 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 1-(2-methylphenyl)thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1NC(N)=S
#
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
 5Q5  5Q5  1-(2-methylphenyl)thiourea  ligand  21  11  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_5Q5
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
 5Q5  N1   N  NH2   0  -0.778  -3.0352   1.0729   0.3812
 5Q5  C4   C  CR16  0  -0.286   1.9258  -1.7521   0.5508
 5Q5  C5   C  CR16  0  -0.235   0.6752  -1.1801   0.7199
 5Q5  C6   C  CR6   0   0.281   0.4599   0.1457   0.3629
 5Q5  C7   C  C     0   0.364  -1.9630   0.3748   0.0032
 5Q5  S    S  S1    0  -0.440  -2.0874  -0.8685  -1.1236
 5Q5  N    N  NH1   0  -0.704  -0.8021   0.7426   0.5780
 5Q5  C1   C  CR6   0   0.075   1.4952   0.9277  -0.1545
 5Q5  C    C  CH3   0  -0.727   1.2636   2.3581  -0.5431
 5Q5  C3   C  CR16  0  -0.241   2.9672  -0.9892   0.0390
 5Q5  C2   C  CR16  0  -0.314   2.7487   0.3370  -0.3028
 5Q5  H1   H  HNH2  0   0.415  -3.9233   0.8798  -0.0463
 5Q5  H2   H  HNH2  0   0.410  -2.9869   1.8402   1.0329
 5Q5  H4   H  HCR6  0   0.261  -0.1400  -1.7587   1.1324
 5Q5  H5   H  HNH1  0   0.406  -0.8112   1.5676   1.1617
 5Q5  H6   H  HCH3  0   0.246   0.9614   2.9714   0.3087
 5Q5  H7   H  HCH3  0   0.253   2.1693   2.7999  -0.9550
 5Q5  H8   H  HCH3  0   0.251   0.4770   2.4460  -1.2945
 5Q5  H9   H  HCR6  0   0.256   3.9500  -1.4240  -0.0903
 5Q5  H10  H  HCR6  0   0.251   3.5651   0.9275  -0.7010
 5Q5  H3   H  HCR6  0   0.257   2.0893  -2.7847   0.8297

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
 5Q5  S   C7   double    1.683  0.020  1.683
 5Q5  N   C7   single    1.347  0.020  1.347
 5Q5  N   C6   single    1.413  0.020  1.413
 5Q5  C7  N1   single    1.334  0.020  1.334
 5Q5  C6  C1   aromatic  1.397  0.020  1.397
 5Q5  C6  C5   aromatic  1.390  0.020  1.390
 5Q5  C   C1   single    1.500  0.020  1.500
 5Q5  C1  C2   aromatic  1.394  0.020  1.394
 5Q5  C5  C4   aromatic  1.386  0.020  1.386
 5Q5  C2  C3   aromatic  1.387  0.020  1.387
 5Q5  C4  C3   aromatic  1.389  0.020  1.389
 5Q5  N1  H1   single    0.860  0.020  1.020
 5Q5  N1  H2   single    0.860  0.020  1.020
 5Q5  C4  H3   single    0.930  0.020  1.080
 5Q5  C5  H4   single    0.930  0.020  1.080
 5Q5  N   H5   single    0.860  0.020  1.020
 5Q5  C   H6   single    0.970  0.020  1.090
 5Q5  C   H7   single    0.970  0.020  1.090
 5Q5  C   H8   single    0.970  0.020  1.090
 5Q5  C3  H9   single    0.930  0.020  1.080
 5Q5  C2  H10  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
 5Q5  H2   N1  H1  117.64  3.000
 5Q5  H2   N1  C7  122.90  3.000
 5Q5  H1   N1  C7  119.31  3.000
 5Q5  H3   C4  C3  120.39  3.000
 5Q5  H3   C4  C5  119.93  3.000
 5Q5  C3   C4  C5  119.67  3.000
 5Q5  H4   C5  C6  119.45  3.000
 5Q5  H4   C5  C4  120.40  3.000
 5Q5  C6   C5  C4  120.16  3.000
 5Q5  C1   C6  N   118.82  3.000
 5Q5  C1   C6  C5  120.95  3.000
 5Q5  N    C6  C5  120.16  3.000
 5Q5  N    C7  S   123.47  3.000
 5Q5  N    C7  N1  115.40  3.000
 5Q5  S    C7  N1  121.13  3.000
 5Q5  H5   N   C7  117.50  3.000
 5Q5  H5   N   C6  116.16  3.000
 5Q5  C7   N   C6  126.14  3.000
 5Q5  C2   C1  C   121.02  3.000
 5Q5  C2   C1  C6  117.96  3.000
 5Q5  C    C1  C6  121.02  3.000
 5Q5  H8   C   H7  107.85  3.000
 5Q5  H8   C   H6  106.99  3.000
 5Q5  H7   C   H6  107.30  3.000
 5Q5  H8   C   C1  111.49  3.000
 5Q5  H7   C   C1  110.89  3.000
 5Q5  H6   C   C1  112.09  3.000
 5Q5  H9   C3  C2  119.85  3.000
 5Q5  H9   C3  C4  120.28  3.000
 5Q5  C2   C3  C4  119.87  3.000
 5Q5  H10  C2  C3  119.54  3.000
 5Q5  H10  C2  C1  119.07  3.000
 5Q5  C3   C2  C1  121.39  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
 5Q5  CONST_01  C1   C6  C5  C4    0.00   0.0  0
 5Q5  CONST_02  C1   C2  C3  C4    0.00   0.0  0
 5Q5  CONST_03  C2   C1  C6  C5    0.00   0.0  0
 5Q5  CONST_04  C2   C3  C4  C5    0.00   0.0  0
 5Q5  CONST_05  C3   C2  C1  C6    0.00   0.0  0
 5Q5  CONST_06  C3   C4  C5  C6    0.00   0.0  0
 5Q5  CONST_07  N    C6  C5  C4  180.00   0.0  0
 5Q5  CONST_08  C    C1  C6  C5  180.00   0.0  0
 5Q5  CONST_09  C2   C1  C6  N   180.00   0.0  0
 5Q5  CONST_10  C3   C2  C1  C   180.00   0.0  0
 5Q5  CONST_11  H10  C2  C3  C4  180.00   0.0  0
 5Q5  CONST_12  H9   C3  C4  C5  180.00   0.0  0
 5Q5  CONST_13  H3   C4  C5  C6  180.00   0.0  0
 5Q5  CONST_14  H4   C5  C6  C1  180.00   0.0  0
 5Q5  CONST_18  C6   N   C7  N1  180.00   0.0  0
 5Q5  CONST_19  S    C7  N   C6    0.00   0.0  0
 5Q5  CONST_20  H1   N1  C7  S     0.00   0.0  0
 5Q5  CONST_21  H2   N1  C7  S   180.00   0.0  0
 5Q5  Var_01    H6   C   C1  C6   61.95  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
 5Q5  plan-1  C4   0.020
 5Q5  plan-1  C5   0.020
 5Q5  plan-1  C6   0.020
 5Q5  plan-1  N    0.020
 5Q5  plan-1  C1   0.020
 5Q5  plan-1  C    0.020
 5Q5  plan-1  C3   0.020
 5Q5  plan-1  C2   0.020
 5Q5  plan-1  H4   0.020
 5Q5  plan-1  H9   0.020
 5Q5  plan-1  H10  0.020
 5Q5  plan-1  H3   0.020
 5Q5  plan-2  N1   0.020
 5Q5  plan-2  C6   0.020
 5Q5  plan-2  C7   0.020
 5Q5  plan-2  S    0.020
 5Q5  plan-2  N    0.020
 5Q5  plan-2  H1   0.020
 5Q5  plan-2  H2   0.020
 5Q5  plan-2  H5   0.020

