# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 12:29:46 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 5-[(2,4-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1[nH]c(SCc2ccc(Cl)cc2Cl)nn1
#
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
 T07  T07  5-[(2,4-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-amine  ligand  24  16  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T07
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
 T07  S     S   S2    0   0.074   1.2983   0.5803  -0.6782
 T07  C1    C   CR6   0  -0.061  -3.7836   0.4125  -0.0575
 T07  N1    N   NR15  0  -0.656   3.9896   0.3372  -0.9647
 T07  C2    C   CR6   0  -0.099  -1.7301  -0.7911   0.0472
 T07  N2    N   N     0  -0.373   4.6891  -0.0285   1.0679
 T07  CL2   CL  CL    0  -0.110  -5.4693   0.4590  -0.4366
 T07  C3    C   CR6   0   0.185  -1.0665   0.3234   0.5568
 T07  C4    C   CH2   0  -0.623   0.3933   0.3094   0.8823
 T07  N4    N   N     0  -0.339   3.3224   0.1040   1.0961
 T07  C5    C   CR16  0  -0.146  -3.0817  -0.7646  -0.2580
 T07  C6    C   CR16  0  -0.309  -1.8098   1.4861   0.7372
 T07  C7    C   CR16  0  -0.184  -3.1606   1.5457   0.4391
 T07  C8    C   CR5   0   0.584   5.0687   0.1103  -0.1716
 T07  C9    C   CR5   0   0.292   2.9260   0.3230  -0.1162
 T07  HN1   H   HNR5  0   0.433   3.9802   0.4501  -1.9672
 T07  HN3   H   HNH2  0   0.397   6.5700   0.5809  -1.4321
 T07  HN3A  H   HNH2  0   0.394   7.0433  -0.0030   0.0556
 T07  H4    H   HCH2  0   0.305   0.7128  -0.6382   1.3132
 T07  H4A   H   HCH2  0   0.313   0.6389   1.1074   1.5804
 T07  H5    H   HCR6  0   0.305  -3.5743  -1.6453  -0.6453
 T07  H6    H   HCR6  0   0.280  -1.3181   2.3681   1.1269
 T07  H7    H   HCR6  0   0.289  -3.7151   2.4604   0.5945
 T07  N3    N   NH2   0  -0.847   6.3342  -0.0242  -0.6605
 T07  CL1   CL  CL    0  -0.105  -0.8666  -2.2661  -0.2164

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
 T07  S    C4    single    1.824  0.020  1.824
 T07  S    C9    single    1.741  0.020  1.741
 T07  C1   CL2   single    1.728  0.020  1.728
 T07  C1   C5    aromatic  1.385  0.020  1.385
 T07  C1   C7    aromatic  1.385  0.020  1.385
 T07  N1   C8    aromatic  1.358  0.020  1.358
 T07  N1   C9    aromatic  1.361  0.020  1.361
 T07  CL1  C2    single    1.729  0.020  1.729
 T07  C2   C3    aromatic  1.394  0.020  1.394
 T07  C2   C5    aromatic  1.386  0.020  1.386
 T07  N2   N4    aromatic  1.373  0.020  1.373
 T07  N2   C8    aromatic  1.304  0.020  1.304
 T07  C3   C4    single    1.496  0.020  1.496
 T07  C3   C6    aromatic  1.392  0.020  1.392
 T07  N3   C8    single    1.363  0.020  1.363
 T07  N4   C9    aromatic  1.294  0.020  1.294
 T07  C6   C7    aromatic  1.385  0.020  1.385
 T07  N1   HN1   single    0.860  0.020  1.020
 T07  N3   HN3   single    0.890  0.020  1.040
 T07  N3   HN3A  single    0.890  0.020  1.040
 T07  C4   H4    single    0.970  0.020  1.090
 T07  C4   H4A   single    0.970  0.020  1.090
 T07  C5   H5    single    0.930  0.020  1.080
 T07  C6   H6    single    0.930  0.020  1.080
 T07  C7   H7    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
 T07  C9    S   C4    99.54  3.000
 T07  C7    C1  C5   121.27  3.000
 T07  C7    C1  CL2  119.69  3.000
 T07  C5    C1  CL2  119.04  3.000
 T07  HN1   N1  C9   127.84  3.000
 T07  HN1   N1  C8   127.33  3.000
 T07  C9    N1  C8   104.78  3.000
 T07  C5    C2  C3   121.98  3.000
 T07  C5    C2  CL1  118.01  3.000
 T07  C3    C2  CL1  120.01  3.000
 T07  C8    N2  N4   107.40  3.000
 T07  C6    C3  C4   120.06  3.000
 T07  C6    C3  C2   117.46  3.000
 T07  C4    C3  C2   122.47  3.000
 T07  H4A   C4  H4   108.54  3.000
 T07  H4A   C4  C3   110.67  3.000
 T07  H4    C4  C3   112.38  3.000
 T07  H4A   C4  S    109.14  3.000
 T07  H4    C4  S    108.79  3.000
 T07  C3    C4  S    107.25  3.000
 T07  C9    N4  N2   107.57  3.000
 T07  H5    C5  C2   120.52  3.000
 T07  H5    C5  C1   120.89  3.000
 T07  C2    C5  C1   118.60  3.000
 T07  H6    C6  C7   119.05  3.000
 T07  H6    C6  C3   119.00  3.000
 T07  C7    C6  C3   121.95  3.000
 T07  H7    C7  C6   120.40  3.000
 T07  H7    C7  C1   120.87  3.000
 T07  C6    C7  C1   118.74  3.000
 T07  N3    C8  N2   126.92  3.000
 T07  N3    C8  N1   122.99  3.000
 T07  N2    C8  N1   109.98  3.000
 T07  N4    C9  N1   110.27  3.000
 T07  N4    C9  S    127.86  3.000
 T07  N1    C9  S    121.87  3.000
 T07  HN3A  N3  HN3  111.50  3.000
 T07  HN3A  N3  C8   113.33  3.000
 T07  HN3   N3  C8   115.61  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
 T07  CONST_01  C3    C2  C5  C1     0.00   0.0  0
 T07  CONST_02  C3    C6  C7  C1     0.00   0.0  0
 T07  CONST_03  N4    N2  C8  N1     0.00   0.0  0
 T07  CONST_04  N2    N4  C9  N1     0.00   0.0  0
 T07  CONST_05  C7    C6  C3  C2     0.00   0.0  0
 T07  CONST_06  C7    C1  C5  C2     0.00   0.0  0
 T07  CONST_07  C9    N1  C8  N2     0.00   0.0  0
 T07  CONST_08  C8    N1  C9  N4     0.00   0.0  0
 T07  CONST_09  C6    C7  C1  C5     0.00   0.0  0
 T07  CONST_10  C6    C3  C2  C5     0.00   0.0  0
 T07  CONST_11  C9    N4  N2  C8     0.00   0.0  0
 T07  CONST_12  C8    N1  C9  S    180.00   0.0  0
 T07  CONST_13  N2    N4  C9  S    180.00   0.0  0
 T07  CONST_14  CL1   C2  C5  C1   180.00   0.0  0
 T07  CONST_15  C6    C3  C2  CL1  180.00   0.0  0
 T07  CONST_16  CL2   C1  C5  C2   180.00   0.0  0
 T07  CONST_17  C6    C7  C1  CL2  180.00   0.0  0
 T07  CONST_18  C9    N1  C8  N3   180.00   0.0  0
 T07  CONST_19  N4    N2  C8  N3   180.00   0.0  0
 T07  CONST_20  C5    C2  C3  C4   180.00   0.0  0
 T07  CONST_21  C7    C6  C3  C4   180.00   0.0  0
 T07  CONST_22  H6    C6  C7  C1   180.00   0.0  0
 T07  CONST_23  HN1   N1  C8  N2   180.00   0.0  0
 T07  CONST_24  H5    C5  C2  C3   180.00   0.0  0
 T07  CONST_25  H7    C7  C6  C3   180.00   0.0  0
 T07  CONST_27  HN3A  N3  C8  N1   180.00   0.0  0
 T07  Var_01    C2    C3  C4  S     81.65  30.0  2
 T07  Var_02    N4    C9  S   C4    -4.44  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
 T07  plan-1  S     0.020
 T07  plan-1  N1    0.020
 T07  plan-1  N2    0.020
 T07  plan-1  N4    0.020
 T07  plan-1  C8    0.020
 T07  plan-1  C9    0.020
 T07  plan-1  HN1   0.020
 T07  plan-1  N3    0.020
 T07  plan-2  C1    0.020
 T07  plan-2  C2    0.020
 T07  plan-2  CL2   0.020
 T07  plan-2  C3    0.020
 T07  plan-2  C4    0.020
 T07  plan-2  C5    0.020
 T07  plan-2  C6    0.020
 T07  plan-2  C7    0.020
 T07  plan-2  H5    0.020
 T07  plan-2  H6    0.020
 T07  plan-2  H7    0.020
 T07  plan-2  CL1   0.020
 T07  plan-3  C8    0.020
 T07  plan-3  HN3   0.020
 T07  plan-3  HN3A  0.020
 T07  plan-3  N3    0.020

