# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 08:59:08 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 5-[(1-pentylhexyl)sulfanyl]-1H-1,2,3-triazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC(CCCCC)Sc1[nH]nnc1C(O)=O
#
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
 HST  HST  '5-[(1-pentylhexyl)sulfanyl]-1H-1,2,3-triazole-4-carboxylic acid'  ligand  44  20  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HST
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
 HST  N1    N  NR15   0  -0.473  -0.8153   1.6876   1.0465
 HST  N2    N  N      0  -0.101  -1.6712   2.3298   1.8400
 HST  N3    N  N      0  -0.302  -2.6780   1.5577   2.0196
 HST  CB1   C  CR5    0   0.199  -1.2739   0.4740   0.7043
 HST  CB2   C  CR5    0  -0.093  -2.4967   0.3991   1.3471
 HST  CB3   C  C      0   0.382  -3.4566  -0.7462   1.3029
 HST  O1    O  O      0  -0.590  -3.0836  -1.6975   0.5849
 HST  O2    O  OC    -1  -0.598  -4.5048  -0.6481   1.9618
 HST  S     S  S2     0   0.104  -0.5235  -0.7097  -0.3156
 HST  C1    C  CH3    0  -0.663   4.2595  -0.6070   4.7923
 HST  C2    C  CH2    0  -0.419   3.0834  -0.1336   3.9498
 HST  C3    C  CH2    0  -0.403   3.2256  -0.5038   2.4787
 HST  C4    C  CH2    0  -0.432   2.0572  -0.0262   1.6251
 HST  C5    C  CH2    0  -0.373   2.2073  -0.4242   0.1640
 HST  C6    C  CH1    0  -0.416   1.0948   0.0368  -0.7728
 HST  C7    C  CH2    0  -0.409   1.3794  -0.3735  -2.2182
 HST  C8    C  CH2    0  -0.410   0.4897   0.2953  -3.2567
 HST  C9    C  CH2    0  -0.408   0.8407  -0.1244  -4.6789
 HST  C10   C  CH2    0  -0.421  -0.0138   0.5623  -5.7370
 HST  C11   C  CH3    0  -0.662   0.3437   0.1310  -7.1528
 HST  HN1   H  HNR5   0   0.430   0.0495   2.1391   0.7911
 HST  H11   H  HCH3   0   0.226   4.1389  -0.3331   5.8410
 HST  H12   H  HCH3   0   0.216   4.3663  -1.6924   4.7445
 HST  H13   H  HCH3   0   0.216   5.1964  -0.1698   4.4422
 HST  H21   H  HCH2   0   0.212   2.1556  -0.5614   4.3420
 HST  H22   H  HCH2   0   0.211   2.9787   0.9519   4.0420
 HST  H31   H  HCH2   0   0.210   4.1584  -0.0831   2.0873
 HST  H32   H  HCH2   0   0.210   3.3220  -1.5913   2.3864
 HST  H41   H  HCH2   0   0.221   1.1273  -0.4364   2.0314
 HST  H42   H  HCH2   0   0.209   1.9814   1.0641   1.7072
 HST  H51   H  HCH2   0   0.233   3.1456  -0.0097  -0.2204
 HST  H52   H  HCH2   0   0.225   2.3006  -1.5127   0.0885
 HST  H6    H  HCH1   0   0.267   1.0067   1.1270  -0.7462
 HST  H71   H  HCH2   0   0.242   2.4232  -0.1171  -2.4252
 HST  H72   H  HCH2   0   0.230   1.3156  -1.4637  -2.3104
 HST  H81   H  HCH2   0   0.219  -0.5597   0.0602  -3.0577
 HST  H82   H  HCH2   0   0.213   0.5842   1.3826  -3.1612
 HST  H91   H  HCH2   0   0.208   1.8974   0.0914  -4.8715
 HST  H92   H  HCH2   0   0.209   0.7306  -1.2105  -4.7730
 HST  H101  H  HCH2   0   0.212  -1.0701   0.3494  -5.5458
 HST  H102  H  HCH2   0   0.211   0.0984   1.6470  -5.6434
 HST  H111  H  HCH3   0   0.226  -0.2737   0.6372  -7.8957
 HST  H112  H  HCH3   0   0.216   1.3871   0.3552  -7.3814
 HST  H113  H  HCH3   0   0.216   0.2022  -0.9435  -7.2838

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
 HST  N1   N2    aromatic  1.332  0.020  1.332
 HST  N1   CB1   aromatic  1.342  0.020  1.342
 HST  N1   HN1   single    0.860  0.020  1.020
 HST  N2   N3    aromatic  1.281  0.020  1.281
 HST  N3   CB2   aromatic  1.352  0.020  1.352
 HST  CB1  CB2   aromatic  1.383  0.020  1.383
 HST  CB1  S     single    1.733  0.020  1.733
 HST  CB2  CB3   single    1.495  0.020  1.495
 HST  CB3  O1    deloc     1.249  0.020  1.249
 HST  CB3  O2    deloc     1.242  0.020  1.242
 HST  S    C6    single    1.840  0.020  1.840
 HST  C1   C2    single    1.522  0.020  1.522
 HST  C1   H11   single    0.970  0.020  1.090
 HST  C1   H12   single    0.970  0.020  1.090
 HST  C1   H13   single    0.970  0.020  1.090
 HST  C2   C3    single    1.524  0.020  1.524
 HST  C2   H21   single    0.970  0.020  1.090
 HST  C2   H22   single    0.970  0.020  1.090
 HST  C3   C4    single    1.524  0.020  1.524
 HST  C3   H31   single    0.970  0.020  1.090
 HST  C3   H32   single    0.970  0.020  1.090
 HST  C4   C5    single    1.522  0.020  1.522
 HST  C4   H41   single    0.970  0.020  1.090
 HST  C4   H42   single    0.970  0.020  1.090
 HST  C5   C6    single    1.526  0.020  1.526
 HST  C5   H51   single    0.970  0.020  1.090
 HST  C5   H52   single    0.970  0.020  1.090
 HST  C6   C7    single    1.529  0.020  1.529
 HST  C6   H6    single    0.970  0.020  1.090
 HST  C7   C8    single    1.522  0.020  1.522
 HST  C7   H71   single    0.970  0.020  1.090
 HST  C7   H72   single    0.970  0.020  1.090
 HST  C8   C9    single    1.524  0.020  1.524
 HST  C8   H81   single    0.970  0.020  1.090
 HST  C8   H82   single    0.970  0.020  1.090
 HST  C9   C10   single    1.524  0.020  1.524
 HST  C9   H91   single    0.970  0.020  1.090
 HST  C9   H92   single    0.970  0.020  1.090
 HST  C10  C11   single    1.523  0.020  1.523
 HST  C10  H101  single    0.970  0.020  1.090
 HST  C10  H102  single    0.970  0.020  1.090
 HST  C11  H111  single    0.970  0.020  1.090
 HST  C11  H112  single    0.970  0.020  1.090
 HST  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
 HST  HN1   N1   CB1   129.31  3.000
 HST  HN1   N1   N2    119.08  3.000
 HST  CB1   N1   N2    111.62  3.000
 HST  N3    N2   N1    107.33  3.000
 HST  CB2   N3   N2    109.96  3.000
 HST  S     CB1  CB2   128.25  3.000
 HST  S     CB1  N1    128.30  3.000
 HST  CB2   CB1  N1    103.45  3.000
 HST  CB3   CB2  CB1   126.53  3.000
 HST  CB3   CB2  N3    125.81  3.000
 HST  CB1   CB2  N3    107.65  3.000
 HST  O2    CB3  O1    128.12  3.000
 HST  O2    CB3  CB2   117.75  3.000
 HST  O1    CB3  CB2   114.13  3.000
 HST  C6    S    CB1   104.47  3.000
 HST  H13   C1   H12   107.47  3.000
 HST  H13   C1   H11   107.62  3.000
 HST  H12   C1   H11   107.62  3.000
 HST  H13   C1   C2    111.16  3.000
 HST  H12   C1   C2    111.13  3.000
 HST  H11   C1   C2    111.64  3.000
 HST  H22   C2   H21   106.05  3.000
 HST  H22   C2   C3    109.35  3.000
 HST  H21   C2   C3    109.28  3.000
 HST  H22   C2   C1    109.62  3.000
 HST  H21   C2   C1    109.58  3.000
 HST  C3    C2   C1    112.75  3.000
 HST  H32   C3   H31   106.03  3.000
 HST  H32   C3   C4    109.35  3.000
 HST  H31   C3   C4    109.42  3.000
 HST  H32   C3   C2    109.31  3.000
 HST  H31   C3   C2    109.33  3.000
 HST  C4    C3   C2    113.15  3.000
 HST  H42   C4   H41   106.63  3.000
 HST  H42   C4   C5    109.81  3.000
 HST  H41   C4   C5    110.01  3.000
 HST  H42   C4   C3    108.83  3.000
 HST  H41   C4   C3    109.03  3.000
 HST  C5    C4   C3    112.35  3.000
 HST  H52   C5   H51   106.20  3.000
 HST  H52   C5   C6    108.67  3.000
 HST  H51   C5   C6    107.15  3.000
 HST  H52   C5   C4    109.54  3.000
 HST  H51   C5   C4    108.81  3.000
 HST  C6    C5   C4    116.02  3.000
 HST  H6    C6   C7    107.78  3.000
 HST  H6    C6   C5    110.17  3.000
 HST  C7    C6   C5    111.32  3.000
 HST  H6    C6   S     109.11  3.000
 HST  C7    C6   S     106.84  3.000
 HST  C5    C6   S     111.48  3.000
 HST  H72   C7   H71   105.83  3.000
 HST  H72   C7   C8    110.22  3.000
 HST  H71   C7   C8    108.99  3.000
 HST  H72   C7   C6    109.61  3.000
 HST  H71   C7   C6    107.06  3.000
 HST  C8    C7   C6    114.71  3.000
 HST  H82   C8   H81   106.28  3.000
 HST  H82   C8   C9    109.56  3.000
 HST  H81   C8   C9    109.37  3.000
 HST  H82   C8   C7    109.03  3.000
 HST  H81   C8   C7    110.02  3.000
 HST  C9    C8   C7    112.40  3.000
 HST  H92   C9   H91   106.08  3.000
 HST  H92   C9   C10   109.31  3.000
 HST  H91   C9   C10   109.28  3.000
 HST  H92   C9   C8    109.27  3.000
 HST  H91   C9   C8    109.39  3.000
 HST  C10   C9   C8    113.26  3.000
 HST  H102  C10  H101  106.07  3.000
 HST  H102  C10  C11   109.65  3.000
 HST  H101  C10  C11   109.51  3.000
 HST  H102  C10  C9    109.25  3.000
 HST  H101  C10  C9    109.41  3.000
 HST  C11   C10  C9    112.73  3.000
 HST  H113  C11  H112  107.51  3.000
 HST  H113  C11  H111  107.57  3.000
 HST  H112  C11  H111  107.65  3.000
 HST  H113  C11  C10   111.10  3.000
 HST  H112  C11  C10   111.16  3.000
 HST  H111  C11  C10   111.66  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
 HST  CONST_01  CB2   N3   N2   N1      0.00   0.0  0
 HST  CONST_02  N3    CB2  CB1  N1      0.00   0.0  0
 HST  CONST_03  CB2   CB1  N1   N2      0.00   0.0  0
 HST  CONST_04  CB1   CB2  N3   N2      0.00   0.0  0
 HST  CONST_05  CB1   N1   N2   N3      0.00   0.0  0
 HST  CONST_06  CB3   CB2  CB1  N1    180.00   0.0  0
 HST  CONST_07  S     CB1  N1   N2    180.00   0.0  0
 HST  CONST_08  CB3   CB2  N3   N2    180.00   0.0  0
 HST  CONST_09  S     CB1  CB2  N3    180.00   0.0  0
 HST  CONST_10  HN1   N1   N2   N3    180.00   0.0  0
 HST  Var_01    O1    CB3  CB2  N3    178.23  30.0  2
 HST  Var_02    C5    C6   S    CB1    94.40  30.0  3
 HST  Var_03    C4    C5   C6   S     -62.99  30.0  3
 HST  Var_04    C8    C7   C6   S      70.69  30.0  3
 HST  Var_05    C4    C3   C2   C1   -179.63  30.0  3
 HST  Var_06    C5    C4   C3   C2   -179.11  30.0  3
 HST  Var_07    C6    C5   C4   C3   -178.83  30.0  3
 HST  Var_08    C9    C8   C7   C6    178.58  30.0  3
 HST  Var_09    C10   C9   C8   C7   -178.46  30.0  3
 HST  Var_10    C11   C10  C9   C8   -179.80  30.0  3
 HST  Var_11    H11   C1   C2   C3   -179.98  30.0  3
 HST  Var_12    H111  C11  C10  C9   -179.64  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
 HST  plan-1  N1   0.020
 HST  plan-1  N2   0.020
 HST  plan-1  N3   0.020
 HST  plan-1  CB1  0.020
 HST  plan-1  CB2  0.020
 HST  plan-1  CB3  0.020
 HST  plan-1  S    0.020
 HST  plan-1  HN1  0.020
 HST  plan-2  CB2  0.020
 HST  plan-2  CB3  0.020
 HST  plan-2  O1   0.020
 HST  plan-2  O2   0.020

