# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 03:41:27 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 3-(2-methyl-1,2,3,4-tetrazol-5-yl)-5-thiophen-3-yl-pyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nnc(n1)c2cc(cnc2N)c3cscc3
#
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
 9XZ  9XZ  3-(2-methyl-1,2,3,4-tetrazol-5-yl)-5-thiophen-3-yl-pyridin-2-amine  ligand  28  18  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9XZ
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
 9XZ  C1    C  CR15  0  -0.236  -3.8807  -0.7943  -0.1617
 9XZ  C2    C  CR16  0  -0.259  -0.1589   0.0857   0.0134
 9XZ  C3    C  CR16  0  -0.119  -1.1423  -2.0535   0.0310
 9XZ  C4    C  CR15  0  -0.463  -4.9870  -0.0074  -0.1187
 9XZ  C5    C  CR15  0  -0.596  -2.9122   1.2685   0.2113
 9XZ  C6    C  CR5   0   0.188  -2.6622  -0.0655   0.0281
 9XZ  C7    C  CR6   0   0.037  -1.3268  -0.6724   0.0228
 9XZ  C8    C  CR6   0  -0.088   1.0917  -0.5072   0.0156
 9XZ  C9    C  CR6   0   0.448   1.1514  -1.9264   0.0237
 9XZ  C10   C  CR5   0   0.421   2.2774   0.3346   0.0013
 9XZ  N12   N  N     0  -0.448   0.0321  -2.6554   0.0300
 9XZ  N13   N  N     0  -0.347   2.2423   1.6810   0.0040
 9XZ  N14   N  N     0  -0.333   3.5271  -0.0972  -0.0188
 9XZ  N15   N  N     0  -0.054   3.4699   2.0805  -0.0152
 9XZ  N16   N  NR5   0  -0.066   4.2133   1.0168  -0.0289
 9XZ  N17   N  NH2   0  -0.846   2.3078  -2.6091   0.0357
 9XZ  S18   S  S2    0   0.231  -4.5821   1.6333   0.1526
 9XZ  H1    H  HCR5  0   0.265  -3.9374  -1.8598  -0.3306
 9XZ  H4    H  HCR5  0   0.298  -6.0162  -0.3086  -0.2361
 9XZ  H2    H  HCR6  0   0.262  -0.2139   1.1668  -0.0033
 9XZ  H3    H  HCR6  0   0.260  -1.9974  -2.7205   0.0432
 9XZ  H5    H  HCR5  0   0.291  -2.2026   2.0624   0.3874
 9XZ  H171  H  HNH2  0   0.418   3.1994  -2.1484  -0.0278
 9XZ  H172  H  HNH2  0   0.395   2.2749  -3.6124  -0.0138
 9XZ  H111  H  HCH3  0   0.281   6.0251   0.5193  -0.9157
 9XZ  H112  H  HCH3  0   0.280   5.9674   2.0930  -0.0918
 9XZ  H113  H  HCH3  0   0.281   6.0449   0.5944   0.8610
 9XZ  C11   C  CH3   0  -0.501   5.6581   1.0545  -0.0444

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
 9XZ  C1   C4    aromatic  1.358  0.020  1.358
 9XZ  C1   C6    aromatic  1.432  0.020  1.432
 9XZ  C2   C7    aromatic  1.392  0.020  1.392
 9XZ  C2   C8    aromatic  1.384  0.020  1.384
 9XZ  C3   C7    aromatic  1.393  0.020  1.393
 9XZ  C3   N12   aromatic  1.320  0.020  1.320
 9XZ  C4   S18   aromatic  1.712  0.020  1.712
 9XZ  C5   C6    aromatic  1.370  0.020  1.370
 9XZ  C5   S18   aromatic  1.710  0.020  1.710
 9XZ  C6   C7    single    1.467  0.020  1.467
 9XZ  C8   C9    aromatic  1.420  0.020  1.420
 9XZ  C8   C10   single    1.454  0.020  1.454
 9XZ  C9   N12   aromatic  1.336  0.020  1.336
 9XZ  C9   N17   single    1.343  0.020  1.343
 9XZ  C10  N13   aromatic  1.347  0.020  1.347
 9XZ  C10  N14   aromatic  1.322  0.020  1.322
 9XZ  C11  N16   single    1.445  0.020  1.445
 9XZ  N13  N15   aromatic  1.291  0.020  1.291
 9XZ  N14  N16   aromatic  1.308  0.020  1.308
 9XZ  N15  N16   aromatic  1.298  0.020  1.298
 9XZ  C1   H1    single    0.930  0.020  1.080
 9XZ  C4   H4    single    0.930  0.020  1.080
 9XZ  C2   H2    single    0.930  0.020  1.080
 9XZ  C3   H3    single    0.930  0.020  1.080
 9XZ  C5   H5    single    0.930  0.020  1.080
 9XZ  N17  H171  single    0.860  0.020  1.020
 9XZ  N17  H172  single    0.860  0.020  1.020
 9XZ  C11  H111  single    0.970  0.020  1.090
 9XZ  C11  H112  single    0.970  0.020  1.090
 9XZ  C11  H113  single    0.970  0.020  1.090

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
 9XZ  H1    C1   C6    124.56  3.000
 9XZ  H1    C1   C4    122.24  3.000
 9XZ  C6    C1   C4    113.20  3.000
 9XZ  H2    C2   C8    118.27  3.000
 9XZ  H2    C2   C7    120.08  3.000
 9XZ  C8    C2   C7    121.65  3.000
 9XZ  H3    C3   N12   114.91  3.000
 9XZ  H3    C3   C7    120.34  3.000
 9XZ  N12   C3   C7    124.74  3.000
 9XZ  H4    C4   S18   120.70  3.000
 9XZ  H4    C4   C1    127.73  3.000
 9XZ  S18   C4   C1    111.57  3.000
 9XZ  H5    C5   S18   119.39  3.000
 9XZ  H5    C5   C6    128.19  3.000
 9XZ  S18   C5   C6    112.42  3.000
 9XZ  C7    C6   C5    124.73  3.000
 9XZ  C7    C6   C1    124.29  3.000
 9XZ  C5    C6   C1    110.98  3.000
 9XZ  C6    C7   C3    122.05  3.000
 9XZ  C6    C7   C2    122.57  3.000
 9XZ  C3    C7   C2    115.38  3.000
 9XZ  C10   C8   C9    122.97  3.000
 9XZ  C10   C8   C2    119.26  3.000
 9XZ  C9    C8   C2    117.77  3.000
 9XZ  N17   C9   N12   116.36  3.000
 9XZ  N17   C9   C8    122.97  3.000
 9XZ  N12   C9   C8    120.67  3.000
 9XZ  N14   C10  N13   110.56  3.000
 9XZ  N14   C10  C8    125.57  3.000
 9XZ  N13   C10  C8    123.87  3.000
 9XZ  C9    N12  C3    119.79  3.000
 9XZ  N15   N13  C10   106.52  3.000
 9XZ  N16   N14  C10   102.57  3.000
 9XZ  N16   N15  N13   106.93  3.000
 9XZ  N15   N16  N14   113.41  3.000
 9XZ  N15   N16  C11   123.46  3.000
 9XZ  N14   N16  C11   123.13  3.000
 9XZ  H172  N17  H171  118.90  3.000
 9XZ  H172  N17  C9    118.61  3.000
 9XZ  H171  N17  C9    122.00  3.000
 9XZ  C5    S18  C4     91.83  3.000
 9XZ  H113  C11  H112  109.89  3.000
 9XZ  H113  C11  H111  109.83  3.000
 9XZ  H112  C11  H111  109.89  3.000
 9XZ  H113  C11  N16   109.63  3.000
 9XZ  H112  C11  N16   108.10  3.000
 9XZ  H111  C11  N16   109.48  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
 9XZ  CONST_01  C5    S18  C4   C1     0.00   0.0  0
 9XZ  CONST_02  S18   C5   C6   C1     0.00   0.0  0
 9XZ  CONST_03  C2    C7   C6   C1   180.00   0.0  0
 9XZ  CONST_04  C3    C7   C6   C1     0.00   0.0  0
 9XZ  CONST_05  N12   C3   C7   C2     0.00   0.0  0
 9XZ  CONST_06  C5    C6   C7   C2     0.00   0.0  0
 9XZ  CONST_07  N12   C9   C8   C2     0.00   0.0  0
 9XZ  CONST_08  N13   C10  C8   C2     0.00   0.0  0
 9XZ  CONST_09  N14   C10  C8   C2   180.00   0.0  0
 9XZ  CONST_10  C8    C2   C7   C3     0.00   0.0  0
 9XZ  CONST_11  C5    C6   C7   C3   180.00   0.0  0
 9XZ  CONST_12  C8    C9   N12  C3     0.00   0.0  0
 9XZ  CONST_13  C5    C6   C1   C4     0.00   0.0  0
 9XZ  CONST_14  C7    C6   C1   C4   180.00   0.0  0
 9XZ  CONST_15  C6    C5   S18  C4     0.00   0.0  0
 9XZ  CONST_16  S18   C4   C1   C6     0.00   0.0  0
 9XZ  CONST_17  C8    C2   C7   C6   180.00   0.0  0
 9XZ  CONST_18  N12   C3   C7   C6   180.00   0.0  0
 9XZ  CONST_19  C9    C8   C2   C7     0.00   0.0  0
 9XZ  CONST_20  C10   C8   C2   C7   180.00   0.0  0
 9XZ  CONST_21  C9    N12  C3   C7     0.00   0.0  0
 9XZ  CONST_22  S18   C5   C6   C7   180.00   0.0  0
 9XZ  CONST_23  N15   N13  C10  C8   180.00   0.0  0
 9XZ  CONST_24  N16   N14  C10  C8   180.00   0.0  0
 9XZ  CONST_25  N13   C10  C8   C9   180.00   0.0  0
 9XZ  CONST_26  N14   C10  C8   C9     0.00   0.0  0
 9XZ  CONST_27  N12   C9   C8   C10  180.00   0.0  0
 9XZ  CONST_28  N16   N15  N13  C10    0.00   0.0  0
 9XZ  CONST_29  N15   N16  N14  C10    0.00   0.0  0
 9XZ  CONST_30  N16   N14  C10  N13    0.00   0.0  0
 9XZ  CONST_31  N14   N16  N15  N13    0.00   0.0  0
 9XZ  CONST_32  N15   N13  C10  N14    0.00   0.0  0
 9XZ  CONST_33  N17   C9   C8   C2   180.00   0.0  0
 9XZ  CONST_34  N17   C9   N12  C3   180.00   0.0  0
 9XZ  CONST_35  N17   C9   C8   C10    0.00   0.0  0
 9XZ  CONST_36  C11   N16  N14  C10  180.00   0.0  0
 9XZ  CONST_37  N13   N15  N16  C11  180.00   0.0  0
 9XZ  CONST_38  H5    C5   C6   C1   180.00   0.0  0
 9XZ  CONST_39  H3    C3   C7   C2   180.00   0.0  0
 9XZ  CONST_40  H2    C2   C7   C3   180.00   0.0  0
 9XZ  CONST_41  H1    C1   C6   C5   180.00   0.0  0
 9XZ  CONST_42  H4    C4   S18  C5   180.00   0.0  0
 9XZ  CONST_43  H171  N17  C9   C8     0.00   0.0  0
 9XZ  CONST_44  H172  N17  C9   C8   180.00   0.0  0
 9XZ  Var_01    H111  C11  N16  N14   58.01  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
 9XZ  plan-1  C1    0.020
 9XZ  plan-1  C4    0.020
 9XZ  plan-1  C5    0.020
 9XZ  plan-1  C6    0.020
 9XZ  plan-1  C7    0.020
 9XZ  plan-1  S18   0.020
 9XZ  plan-1  H1    0.020
 9XZ  plan-1  H4    0.020
 9XZ  plan-1  H5    0.020
 9XZ  plan-2  C8    0.020
 9XZ  plan-2  C10   0.020
 9XZ  plan-2  N13   0.020
 9XZ  plan-2  N14   0.020
 9XZ  plan-2  N15   0.020
 9XZ  plan-2  N16   0.020
 9XZ  plan-2  C11   0.020
 9XZ  plan-3  C2    0.020
 9XZ  plan-3  C3    0.020
 9XZ  plan-3  C6    0.020
 9XZ  plan-3  C7    0.020
 9XZ  plan-3  C8    0.020
 9XZ  plan-3  C9    0.020
 9XZ  plan-3  C10   0.020
 9XZ  plan-3  N12   0.020
 9XZ  plan-3  N17   0.020
 9XZ  plan-3  H2    0.020
 9XZ  plan-3  H3    0.020
 9XZ  plan-4  C9    0.020
 9XZ  plan-4  N17   0.020
 9XZ  plan-4  H171  0.020
 9XZ  plan-4  H172  0.020

