# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 14:13:41 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: 5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1cccc(c1)c2sc(N)nn2
#
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
 T2H  T2H  "5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-amine"
  ligand  26  15  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T2H
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
 T2H  C10  C  CR5   0   0.022  -0.3435  -11.0949  8.0963
 T2H  N12  N  N     0  -0.300  -0.9703  -12.9679  9.1088
 T2H  C13  C  CR5   0   0.304  -2.1310  -12.3811  9.0221
 T2H  C01  C  CH3   0  -0.679  -1.0003   -5.3670  4.7756
 T2H  C02  C  CH2   0  -0.193  -0.8453   -6.6577  5.5429
 T2H  C04  C  CR6   0   0.422   0.9363   -8.0631  6.2798
 T2H  C05  C  CR16  0  -0.350   2.3133   -8.2880  6.3392
 T2H  C06  C  CR16  0  -0.219   2.7987   -9.4215  6.9658
 T2H  C07  C  CR16  0  -0.318   1.9387  -10.3453  7.5405
 T2H  C08  C  CR6   0   0.145   0.5644  -10.1254  7.4856
 T2H  C09  C  CR16  0  -0.477   0.0646   -8.9848  6.8527
 T2H  N11  N  N     0  -0.261   0.0234  -12.2293  8.5855
 T2H  N15  N  NH2   0  -0.822  -3.2745  -12.8844  9.5177
 T2H  S14  S  S2    0   0.154  -2.0610  -10.8246  8.2590
 T2H  H1   H  HCH3  0   0.237  -2.0592   -5.1277  4.6835
 T2H  H2   H  HCH3  0   0.235  -0.5127   -4.5372  5.2871
 T2H  H3   H  HCH3  0   0.235  -0.5864   -5.4485  3.7706
 T2H  H4   H  HCH2  0   0.226  -1.2938   -6.5671  6.5382
 T2H  H5   H  HCH2  0   0.225  -1.3580   -7.4737  5.0219
 T2H  H6   H  HCR6  0   0.265   2.9906   -7.5710  5.8928
 T2H  H7   H  HCR6  0   0.262   3.8673   -9.5869  7.0089
 T2H  H8   H  HCR6  0   0.255   2.3306  -11.2244  8.0322
 T2H  H9   H  HCR6  0   0.277  -1.0043   -8.8207  6.8046
 T2H  H10  H  HNH2  0   0.415  -4.1580  -12.5380  9.1835
 T2H  H11  H  HNH2  0   0.407  -3.2650  -13.8577  9.7791
 T2H  O03  O  O2    0  -0.468   0.5433   -6.9411  5.6545

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
 T2H  C01  C02  single    1.510  0.020  1.510
 T2H  C02  O03  single    1.422  0.020  1.422
 T2H  O03  C04  single    1.343  0.020  1.343
 T2H  C05  C04  aromatic  1.396  0.020  1.396
 T2H  C05  C06  aromatic  1.383  0.020  1.383
 T2H  C04  C09  aromatic  1.392  0.020  1.392
 T2H  C06  C07  aromatic  1.387  0.020  1.387
 T2H  C09  C08  aromatic  1.397  0.020  1.397
 T2H  C07  C08  aromatic  1.393  0.020  1.393
 T2H  C08  C10  single    1.462  0.020  1.462
 T2H  C10  N11  aromatic  1.289  0.020  1.289
 T2H  C10  S14  aromatic  1.746  0.020  1.746
 T2H  N11  N12  aromatic  1.344  0.020  1.344
 T2H  S14  C13  aromatic  1.735  0.020  1.735
 T2H  N12  C13  aromatic  1.303  0.020  1.303
 T2H  C13  N15  single    1.344  0.020  1.344
 T2H  C01  H1   single    0.970  0.020  1.090
 T2H  C01  H2   single    0.970  0.020  1.090
 T2H  C01  H3   single    0.970  0.020  1.090
 T2H  C02  H4   single    0.970  0.020  1.090
 T2H  C02  H5   single    0.970  0.020  1.090
 T2H  C05  H6   single    0.930  0.020  1.080
 T2H  C06  H7   single    0.930  0.020  1.080
 T2H  C07  H8   single    0.930  0.020  1.080
 T2H  C09  H9   single    0.930  0.020  1.080
 T2H  N15  H10  single    0.890  0.020  1.040
 T2H  N15  H11  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
 T2H  S14  C10  N11  112.39  3.000
 T2H  S14  C10  C08  123.17  3.000
 T2H  N11  C10  C08  124.44  3.000
 T2H  N11  N12  C13  112.65  3.000
 T2H  S14  C13  N15  122.17  3.000
 T2H  N15  C13  N12  124.37  3.000
 T2H  S14  C13  N12  113.40  3.000
 T2H  H3   C01  H2   108.65  3.000
 T2H  H3   C01  H1   107.91  3.000
 T2H  H2   C01  H1   107.89  3.000
 T2H  H3   C01  C02  111.45  3.000
 T2H  H2   C01  C02  111.50  3.000
 T2H  H1   C01  C02  109.30  3.000
 T2H  H5   C02  H4   107.59  3.000
 T2H  H5   C02  O03  110.24  3.000
 T2H  H4   C02  O03  110.19  3.000
 T2H  H5   C02  C01  110.31  3.000
 T2H  H4   C02  C01  110.43  3.000
 T2H  O03  C02  C01  108.10  3.000
 T2H  O03  C04  C09  124.15  3.000
 T2H  C09  C04  C05  119.56  3.000
 T2H  O03  C04  C05  116.28  3.000
 T2H  H6   C05  C06  120.66  3.000
 T2H  H6   C05  C04  119.52  3.000
 T2H  C06  C05  C04  119.82  3.000
 T2H  H7   C06  C07  119.60  3.000
 T2H  H7   C06  C05  119.34  3.000
 T2H  C07  C06  C05  121.06  3.000
 T2H  H8   C07  C08  120.27  3.000
 T2H  H8   C07  C06  120.36  3.000
 T2H  C08  C07  C06  119.36  3.000
 T2H  C09  C08  C07  119.99  3.000
 T2H  C07  C08  C10  119.44  3.000
 T2H  C09  C08  C10  120.57  3.000
 T2H  H9   C09  C08  119.82  3.000
 T2H  H9   C09  C04  119.99  3.000
 T2H  C08  C09  C04  120.20  3.000
 T2H  N12  N11  C10  114.89  3.000
 T2H  H11  N15  H10  115.27  3.000
 T2H  H11  N15  C13  116.69  3.000
 T2H  H10  N15  C13  119.72  3.000
 T2H  C13  S14  C10   86.66  3.000
 T2H  C04  O03  C02  119.26  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
 T2H  CONST_01  C04  C09  C08  C10   180.00   0.0  0
 T2H  CONST_02  C06  C07  C08  C10   180.00   0.0  0
 T2H  CONST_03  C13  N12  N11  C10     0.00   0.0  0
 T2H  CONST_04  N12  C13  S14  C10     0.00   0.0  0
 T2H  CONST_05  C08  C10  N11  N12   180.00   0.0  0
 T2H  CONST_06  S14  C10  N11  N12     0.00   0.0  0
 T2H  CONST_07  C08  C10  S14  C13   180.00   0.0  0
 T2H  CONST_08  N11  C10  S14  C13     0.00   0.0  0
 T2H  CONST_09  C07  C06  C05  C04     0.00   0.0  0
 T2H  CONST_10  C07  C08  C09  C04     0.00   0.0  0
 T2H  CONST_11  C08  C09  C04  C05     0.00   0.0  0
 T2H  CONST_12  C08  C07  C06  C05     0.00   0.0  0
 T2H  CONST_13  C09  C04  C05  C06     0.00   0.0  0
 T2H  CONST_14  C09  C08  C07  C06     0.00   0.0  0
 T2H  CONST_15  N11  C10  C08  C07     0.00   0.0  0
 T2H  CONST_16  S14  C10  C08  C07   180.00   0.0  0
 T2H  CONST_17  N11  C10  C08  C09   180.00   0.0  0
 T2H  CONST_18  S14  C10  C08  C09     0.00   0.0  0
 T2H  CONST_19  S14  C13  N12  N11     0.00   0.0  0
 T2H  CONST_20  N15  C13  S14  C10   180.00   0.0  0
 T2H  CONST_21  O03  C04  C05  C06   180.00   0.0  0
 T2H  CONST_22  O03  C04  C09  C08   180.00   0.0  0
 T2H  CONST_23  N15  C13  N12  N11   180.00   0.0  0
 T2H  CONST_24  H9   C09  C08  C10     0.00   0.0  0
 T2H  CONST_25  H8   C07  C08  C10     0.00   0.0  0
 T2H  CONST_26  H7   C06  C05  C04   180.00   0.0  0
 T2H  CONST_27  H9   C09  C04  C05   180.00   0.0  0
 T2H  CONST_28  H8   C07  C06  C05   180.00   0.0  0
 T2H  CONST_29  H6   C05  C06  C07   180.00   0.0  0
 T2H  CONST_30  H9   C09  C08  C07   180.00   0.0  0
 T2H  CONST_31  H7   C06  C07  C08   180.00   0.0  0
 T2H  CONST_32  H6   C05  C04  C09   180.00   0.0  0
 T2H  CONST_33  H8   C07  C08  C09   180.00   0.0  0
 T2H  CONST_35  H11  N15  C13  N12     0.00   0.0  0
 T2H  CONST_37  H11  N15  C13  S14   180.00   0.0  0
 T2H  Var_01    C05  C04  O03  C02   179.24  30.0  2
 T2H  Var_02    C09  C04  O03  C02    -0.70  30.0  2
 T2H  Var_03    C04  O03  C02  C01  -178.71  30.0  3
 T2H  Var_04    H4   C02  O03  C04    60.53  30.0  1
 T2H  Var_05    H5   C02  O03  C04   -58.07  30.0  1
 T2H  Var_06    H1   C01  C02  O03  -179.67  30.0  3
 T2H  Var_07    H2   C01  C02  O03   -60.47  30.0  3
 T2H  Var_08    H3   C01  C02  O03    61.14  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
 T2H  plan-1  C10  0.020
 T2H  plan-1  N12  0.020
 T2H  plan-1  C13  0.020
 T2H  plan-1  C08  0.020
 T2H  plan-1  N11  0.020
 T2H  plan-1  N15  0.020
 T2H  plan-1  S14  0.020
 T2H  plan-2  C10  0.020
 T2H  plan-2  C04  0.020
 T2H  plan-2  C05  0.020
 T2H  plan-2  C06  0.020
 T2H  plan-2  C07  0.020
 T2H  plan-2  C08  0.020
 T2H  plan-2  C09  0.020
 T2H  plan-2  H6   0.020
 T2H  plan-2  H7   0.020
 T2H  plan-2  H8   0.020
 T2H  plan-2  H9   0.020
 T2H  plan-2  O03  0.020
 T2H  plan-3  C13  0.020
 T2H  plan-3  N15  0.020
 T2H  plan-3  H10  0.020
 T2H  plan-3  H11  0.020

