# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 09:29:04 2022
#   Inital geometry file: a 81 line input string
#   Ligand name: (1,4-phenylene)bis(methylene) dicarbamimidothioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)SCc1ccc(CSC(N)=N)cc1
#
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
 ZSM  ZSM  "(1,4-phenylene)bis(methylene) dicarbamimidothioate"  ligand  30  16  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZSM
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
 ZSM  N1   N  N     0  -0.639   7.3966   1.9803  64.0835
 ZSM  C7   C  C     0   0.246  11.0764  -6.4845  61.6054
 ZSM  C8   C  CR16  0  -0.275   8.1579  -4.1520  61.3674
 ZSM  N2   N  NH2   0  -0.778   9.9019  -7.0154  62.0342
 ZSM  C9   C  CR16  0  -0.274   7.8707  -3.0362  62.1424
 ZSM  C1   C  CH2   0  -0.668   8.2754  -0.6525  62.8145
 ZSM  C5   C  CR6   0   0.145   9.1666  -4.1122  60.4121
 ZSM  C6   C  CH2   0  -0.679   9.4762  -5.3165  59.5767
 ZSM  N3   N  N     0  -0.634  12.1431  -6.2877  62.2684
 ZSM  C4   C  CR16  0  -0.269   9.8842  -2.9282  60.2481
 ZSM  C3   C  CR16  0  -0.267   9.5986  -1.8160  61.0205
 ZSM  C2   C  CR6   0   0.099   8.5927  -1.8601  61.9846
 ZSM  N    N  NH2   0  -0.796   6.3107   2.8276  62.2395
 ZSM  C    C  C     0   0.265   6.9997   1.8445  62.8860
 ZSM  S    S  S2    0   0.011   7.1543   0.4020  61.8435
 ZSM  S1   S  S2    0   0.022  11.1381  -6.0011  59.8929
 ZSM  H    H  H     0   0.354   7.8051   1.1426  64.4752
 ZSM  H14  H  HCR6  0   0.252   7.5911  -5.0631  61.5122
 ZSM  H12  H  HNH2  0   0.398   9.8896  -7.4182  62.9593
 ZSM  H13  H  HNH2  0   0.401   9.3103  -7.4912  61.3730
 ZSM  H15  H  HCR6  0   0.255   7.0809  -3.0886  62.8822
 ZSM  H7   H  HCH2  0   0.302   9.1771  -0.0869  63.0518
 ZSM  H6   H  HCH2  0   0.299   7.7858  -0.9451  63.7434
 ZSM  H10  H  HCH2  0   0.297   8.7130  -6.0860  59.6846
 ZSM  H11  H  HCH2  0   0.310   9.5139  -5.0566  58.5167
 ZSM  H2   H  H     0   0.330  12.0768  -6.6983  63.1965
 ZSM  H9   H  HCR6  0   0.253  10.6793  -2.8781  59.5134
 ZSM  H8   H  HCR6  0   0.254  10.1655  -0.9036  60.8780
 ZSM  H5   H  HNH2  0   0.396   6.3842   2.8883  61.2367
 ZSM  H4   H  HNH2  0   0.388   6.3030   3.7233  62.7030

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
 ZSM  N   C    single    1.364  0.020  1.364
 ZSM  N1  C    double    1.269  0.020  1.269
 ZSM  C   S    single    1.786  0.020  1.786
 ZSM  S   C1   single    1.820  0.020  1.820
 ZSM  C1  C2   single    1.499  0.020  1.499
 ZSM  C2  C3   aromatic  1.394  0.020  1.394
 ZSM  C3  C4   aromatic  1.384  0.020  1.384
 ZSM  C4  C5   aromatic  1.394  0.020  1.394
 ZSM  C5  C6   single    1.498  0.020  1.498
 ZSM  C6  S1   single    1.825  0.020  1.825
 ZSM  S1  C7   single    1.780  0.020  1.780
 ZSM  N2  C7   single    1.358  0.020  1.358
 ZSM  C7  N3   double    1.271  0.020  1.271
 ZSM  C8  C5   aromatic  1.390  0.020  1.390
 ZSM  C9  C8   aromatic  1.389  0.020  1.389
 ZSM  C2  C9   aromatic  1.389  0.020  1.389
 ZSM  N1  H    single    0.890  0.020  1.040
 ZSM  C8  H14  single    0.930  0.020  1.080
 ZSM  N2  H12  single    0.890  0.020  1.040
 ZSM  N2  H13  single    0.890  0.020  1.040
 ZSM  C9  H15  single    0.930  0.020  1.080
 ZSM  C1  H7   single    0.970  0.020  1.090
 ZSM  C1  H6   single    0.970  0.020  1.090
 ZSM  C6  H10  single    0.970  0.020  1.090
 ZSM  C6  H11  single    0.970  0.020  1.090
 ZSM  N3  H2   single    0.890  0.020  1.040
 ZSM  C4  H9   single    0.930  0.020  1.080
 ZSM  C3  H8   single    0.930  0.020  1.080
 ZSM  N   H5   single    0.890  0.020  1.040
 ZSM  N   H4   single    0.890  0.020  1.040

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
 ZSM  H    N1  C    113.79  3.000
 ZSM  S1   C7  N3   115.50  3.000
 ZSM  N3   C7  N2   128.41  3.000
 ZSM  S1   C7  N2   116.09  3.000
 ZSM  H14  C8  C5   119.73  3.000
 ZSM  H14  C8  C9   119.56  3.000
 ZSM  C5   C8  C9   120.71  3.000
 ZSM  H13  N2  H12  113.97  3.000
 ZSM  H13  N2  C7   119.04  3.000
 ZSM  H12  N2  C7   117.13  3.000
 ZSM  H15  C9  C2   119.83  3.000
 ZSM  H15  C9  C8   119.53  3.000
 ZSM  C2   C9  C8   120.63  3.000
 ZSM  H6   C1  H7   108.98  3.000
 ZSM  H6   C1  S    109.48  3.000
 ZSM  H7   C1  S    108.96  3.000
 ZSM  H6   C1  C2   110.52  3.000
 ZSM  H7   C1  C2   111.30  3.000
 ZSM  S    C1  C2   107.57  3.000
 ZSM  C4   C5  C6   120.71  3.000
 ZSM  C6   C5  C8   120.68  3.000
 ZSM  C4   C5  C8   118.60  3.000
 ZSM  H11  C6  H10  106.77  3.000
 ZSM  H11  C6  S1   103.06  3.000
 ZSM  H10  C6  S1   110.85  3.000
 ZSM  H11  C6  C5   110.93  3.000
 ZSM  H10  C6  C5   111.59  3.000
 ZSM  S1   C6  C5   113.15  3.000
 ZSM  H2   N3  C7   111.02  3.000
 ZSM  H9   C4  C3   119.51  3.000
 ZSM  H9   C4  C5   119.78  3.000
 ZSM  C3   C4  C5   120.71  3.000
 ZSM  H8   C3  C2   119.68  3.000
 ZSM  H8   C3  C4   119.70  3.000
 ZSM  C2   C3  C4   120.63  3.000
 ZSM  C3   C2  C1   120.67  3.000
 ZSM  C3   C2  C9   118.72  3.000
 ZSM  C1   C2  C9   120.60  3.000
 ZSM  H4   N   H5   113.86  3.000
 ZSM  H4   N   C    115.23  3.000
 ZSM  H5   N   C    118.59  3.000
 ZSM  S    C   N    110.44  3.000
 ZSM  S    C   N1   127.60  3.000
 ZSM  N    C   N1   121.89  3.000
 ZSM  C    S   C1   102.11  3.000
 ZSM  C6   S1  C7   103.71  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
 ZSM  CONST_01  C3   C4  C5  C8     0.00   0.0  0
 ZSM  CONST_02  C3   C2  C9  C8     0.00   0.0  0
 ZSM  CONST_03  C4   C5  C8  C9     0.00   0.0  0
 ZSM  CONST_04  C4   C3  C2  C9     0.00   0.0  0
 ZSM  CONST_05  C2   C3  C4  C5     0.00   0.0  0
 ZSM  CONST_06  C2   C9  C8  C5     0.00   0.0  0
 ZSM  CONST_07  C1   C2  C9  C8   180.00   0.0  0
 ZSM  CONST_08  C6   C5  C8  C9   180.00   0.0  0
 ZSM  CONST_09  C4   C3  C2  C1   180.00   0.0  0
 ZSM  CONST_10  C3   C4  C5  C6   180.00   0.0  0
 ZSM  CONST_11  H9   C4  C5  C8   180.00   0.0  0
 ZSM  CONST_12  H8   C3  C2  C9   180.00   0.0  0
 ZSM  CONST_13  H8   C3  C4  C5   180.00   0.0  0
 ZSM  CONST_14  H15  C9  C8  C5   180.00   0.0  0
 ZSM  CONST_15  H14  C8  C5  C4   180.00   0.0  0
 ZSM  CONST_16  H15  C9  C2  C3   180.00   0.0  0
 ZSM  CONST_17  H9   C4  C3  C2   180.00   0.0  0
 ZSM  CONST_18  H14  C8  C9  C2   180.00   0.0  0
 ZSM  CONST_20  H4   N   C   N1     0.00   0.0  0
 ZSM  CONST_21  H2   N3  C7  N2     0.00   0.0  0
 ZSM  CONST_22  H12  N2  C7  N3     0.00   0.0  0
 ZSM  CONST_24  H    N1  C   N    180.00   0.0  0
 ZSM  CONST_26  H4   N   C   S    180.00   0.0  0
 ZSM  CONST_27  H    N1  C   S      0.00   0.0  0
 ZSM  CONST_28  H12  N2  C7  S1   180.00   0.0  0
 ZSM  CONST_30  H2   N3  C7  S1   180.00   0.0  0
 ZSM  Var_01    S1   C6  C5  C8  -114.70  30.0  2
 ZSM  Var_02    S    C1  C2  C9   -95.41  30.0  2
 ZSM  Var_03    S1   C6  C5  C4    65.28  30.0  2
 ZSM  Var_04    S    C1  C2  C3    83.22  30.0  2
 ZSM  Var_05    H10  C6  C5  C8    11.12  30.0  2
 ZSM  Var_06    H11  C6  C5  C8   130.04  30.0  2
 ZSM  Var_07    H7   C1  C2  C9   145.30  30.0  2
 ZSM  Var_08    H6   C1  C2  C9    24.07  30.0  2
 ZSM  Var_09    H10  C6  C5  C4  -168.89  30.0  2
 ZSM  Var_10    H11  C6  C5  C4   -49.97  30.0  2
 ZSM  Var_11    H7   C1  C2  C3   -36.06  30.0  2
 ZSM  Var_12    H6   C1  C2  C3  -157.30  30.0  2
 ZSM  Var_13    C5   C6  S1  C7    62.07  30.0  2
 ZSM  Var_14    C    S   C1  C2  -174.85  30.0  2
 ZSM  Var_15    C1   S   C   N1   -10.28  30.0  3
 ZSM  Var_16    C6   S1  C7  N2    37.72  30.0  3
 ZSM  Var_17    N    C   S   C1   172.73  30.0  2
 ZSM  Var_18    N3   C7  S1  C6  -142.36  30.0  3
 ZSM  Var_19    H10  C6  S1  C7   -64.16  30.0  2
 ZSM  Var_20    H11  C6  S1  C7  -178.07  30.0  2
 ZSM  Var_21    H7   C1  S   C    -54.09  30.0  3
 ZSM  Var_22    H6   C1  S   C     65.01  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
 ZSM  plan-1  C8   0.020
 ZSM  plan-1  C9   0.020
 ZSM  plan-1  C1   0.020
 ZSM  plan-1  C5   0.020
 ZSM  plan-1  C6   0.020
 ZSM  plan-1  C4   0.020
 ZSM  plan-1  C3   0.020
 ZSM  plan-1  C2   0.020
 ZSM  plan-1  H14  0.020
 ZSM  plan-1  H15  0.020
 ZSM  plan-1  H9   0.020
 ZSM  plan-1  H8   0.020
 ZSM  plan-2  C7   0.020
 ZSM  plan-2  N2   0.020
 ZSM  plan-2  N3   0.020
 ZSM  plan-2  S1   0.020
 ZSM  plan-2  H12  0.020
 ZSM  plan-2  H13  0.020
 ZSM  plan-2  H2   0.020
 ZSM  plan-3  N1   0.020
 ZSM  plan-3  N    0.020
 ZSM  plan-3  C    0.020
 ZSM  plan-3  S    0.020
 ZSM  plan-3  H    0.020
 ZSM  plan-3  H5   0.020
 ZSM  plan-3  H4   0.020

