# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 00:44:57 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: N-[2-(4-hydroxyphenyl)ethyl]thioformamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(CCNC=S)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
 4MT  4MT  N-[2-(4-hydroxyphenyl)ethyl]thioformamide  ligand  23  12  .  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_4MT
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
 4MT  O1   O  OH1   0  -0.634  -4.7262  -0.8741  -0.1242
 4MT  C2   C  CR6   0   0.338  -3.4938  -0.3273  -0.0753
 4MT  C3   C  CR16  0  -0.369  -2.8139  -0.1084   1.1203
 4MT  C4   C  CR16  0  -0.287  -1.5512   0.4650   1.1050
 4MT  C5   C  CR6   0   0.101  -0.9348   0.8352  -0.0867
 4MT  C6   C  CH2   0  -0.561   0.4459   1.4310  -0.0954
 4MT  C7   C  CH2   0  -0.230   1.5114   0.3486   0.0340
 4MT  N8   N  NH1   0  -0.505   2.8361   0.9351   0.0365
 4MT  C9   C  C1    0  -0.104   3.9551   0.2473   0.0906
 4MT  S10  S  S1    0  -0.375   4.0835  -1.4012   0.1559
 4MT  C11  C  CR16  0  -0.295  -1.6283   0.6065  -1.2722
 4MT  C12  C  CR16  0  -0.323  -2.8910   0.0340  -1.2772
 4MT  H1   H  HOH1  0   0.473  -5.0250  -1.1098   0.7611
 4MT  H2   H  HCR6  0   0.269  -3.2685  -0.3802   2.0663
 4MT  H3   H  HCR6  0   0.253  -1.0463   0.6346   2.0490
 4MT  H4   H  HCH2  0   0.261   0.6035   1.9826  -1.0255
 4MT  H5   H  HCH2  0   0.260   0.5512   2.1484   0.7233
 4MT  H6   H  HCH2  0   0.252   1.3712  -0.2276   0.9522
 4MT  H7   H  HCH2  0   0.253   1.4348  -0.3560  -0.7979
 4MT  H8   H  H     0   0.291   4.8410   0.8788   0.0871
 4MT  H10  H  HCR6  0   0.250  -1.1777   0.8791  -2.2194
 4MT  H11  H  HCR6  0   0.261  -3.4108  -0.1296  -2.2132
 4MT  H12  H  HNH1  0   0.422   2.9086   1.9416   0.0041

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
 4MT  S10  C9   double    1.655  0.020  1.655
 4MT  C7   N8   single    1.449  0.020  1.449
 4MT  C7   C6   single    1.524  0.020  1.524
 4MT  C9   N8   single    1.315  0.020  1.315
 4MT  C6   C5   single    1.504  0.020  1.504
 4MT  C5   C4   aromatic  1.392  0.020  1.392
 4MT  C5   C11  aromatic  1.392  0.020  1.392
 4MT  C4   C3   aromatic  1.387  0.020  1.387
 4MT  C11  C12  aromatic  1.386  0.020  1.386
 4MT  C3   C2   aromatic  1.393  0.020  1.393
 4MT  C12  C2   aromatic  1.392  0.020  1.392
 4MT  C2   O1   single    1.349  0.020  1.349
 4MT  O1   H1   single    0.850  0.020  0.980
 4MT  C3   H2   single    0.930  0.020  1.080
 4MT  C4   H3   single    0.930  0.020  1.080
 4MT  C6   H4   single    0.970  0.020  1.090
 4MT  C6   H5   single    0.970  0.020  1.090
 4MT  C7   H6   single    0.970  0.020  1.090
 4MT  C7   H7   single    0.970  0.020  1.090
 4MT  C9   H8   single    0.930  0.020  1.080
 4MT  C11  H10  single    0.930  0.020  1.080
 4MT  C12  H11  single    0.930  0.020  1.080
 4MT  N8   H12  single    0.860  0.020  1.020

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
 4MT  H1   O1   C2   110.43  3.000
 4MT  C12  C2   C3   119.27  3.000
 4MT  C12  C2   O1   117.99  3.000
 4MT  C3   C2   O1   122.74  3.000
 4MT  H2   C3   C4   119.67  3.000
 4MT  H2   C3   C2   120.33  3.000
 4MT  C4   C3   C2   120.00  3.000
 4MT  H3   C4   C5   119.86  3.000
 4MT  H3   C4   C3   118.63  3.000
 4MT  C5   C4   C3   121.51  3.000
 4MT  C11  C5   C6   121.16  3.000
 4MT  C11  C5   C4   117.69  3.000
 4MT  C6   C5   C4   121.13  3.000
 4MT  H5   C6   H4   106.98  3.000
 4MT  H5   C6   C7   109.57  3.000
 4MT  H4   C6   C7   109.26  3.000
 4MT  H5   C6   C5   110.12  3.000
 4MT  H4   C6   C5   109.71  3.000
 4MT  C7   C6   C5   111.09  3.000
 4MT  H7   C7   H6   106.89  3.000
 4MT  H7   C7   N8   109.06  3.000
 4MT  H6   C7   N8   109.22  3.000
 4MT  H7   C7   C6   110.13  3.000
 4MT  H6   C7   C6   110.85  3.000
 4MT  N8   C7   C6   110.60  3.000
 4MT  H12  N8   C9   117.50  3.000
 4MT  H12  N8   C7   117.98  3.000
 4MT  C9   N8   C7   124.51  3.000
 4MT  H8   C9   S10  121.01  3.000
 4MT  H8   C9   N8   112.91  3.000
 4MT  S10  C9   N8   126.08  3.000
 4MT  H10  C11  C12  118.65  3.000
 4MT  H10  C11  C5   119.72  3.000
 4MT  C12  C11  C5   121.64  3.000
 4MT  H11  C12  C11  120.17  3.000
 4MT  H11  C12  C2   119.93  3.000
 4MT  C11  C12  C2   119.89  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
 4MT  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 4MT  CONST_02  C5   C11  C12  C2     0.00   0.0  0
 4MT  CONST_03  C11  C5   C4   C3     0.00   0.0  0
 4MT  CONST_04  C11  C12  C2   C3     0.00   0.0  0
 4MT  CONST_05  C12  C11  C5   C4     0.00   0.0  0
 4MT  CONST_06  C12  C2   C3   C4     0.00   0.0  0
 4MT  CONST_07  C4   C3   C2   O1   180.00   0.0  0
 4MT  CONST_08  C11  C12  C2   O1   180.00   0.0  0
 4MT  CONST_09  C6   C5   C4   C3   180.00   0.0  0
 4MT  CONST_10  C12  C11  C5   C6   180.00   0.0  0
 4MT  CONST_11  H3   C4   C3   C2   180.00   0.0  0
 4MT  CONST_12  H10  C11  C12  C2   180.00   0.0  0
 4MT  CONST_13  H11  C12  C2   C3   180.00   0.0  0
 4MT  CONST_14  H2   C3   C4   C5   180.00   0.0  0
 4MT  Var_01    C7   C6   C5   C4    80.05  30.0  2
 4MT  Var_02    N8   C7   C6   C5  -179.49  30.0  1
 4MT  Var_03    C9   N8   C7   C6  -177.62  30.0  3
 4MT  Var_04    S10  C9   N8   C7     0.41  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
 4MT  plan-1  O1   0.020
 4MT  plan-1  C2   0.020
 4MT  plan-1  C3   0.020
 4MT  plan-1  C4   0.020
 4MT  plan-1  C5   0.020
 4MT  plan-1  C6   0.020
 4MT  plan-1  C11  0.020
 4MT  plan-1  C12  0.020
 4MT  plan-1  H2   0.020
 4MT  plan-1  H3   0.020
 4MT  plan-1  H10  0.020
 4MT  plan-1  H11  0.020
 4MT  plan-2  N8   0.020
 4MT  plan-2  C9   0.020
 4MT  plan-2  S10  0.020
 4MT  plan-2  H8   0.020

