# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 10:52:03 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  45  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  -0.474  -0.8092   1.6882   1.0319
 HST  N2    N  N     0  -0.067  -1.6587   2.3235   1.8435
 HST  N3    N  N     0  -0.281  -2.6446   1.5462   2.0568
 HST  CB1   C  CR5   0   0.229  -1.2469   0.4660   0.7068
 HST  CB2   C  CR5   0  -0.031  -2.4529   0.3866   1.3862
 HST  CB3   C  C     0   0.504  -3.3633  -0.7473   1.3766
 HST  O1    O  O     0  -0.441  -3.1385  -1.7501   0.7377
 HST  O2    O  OH1   0  -0.591  -4.4387  -0.5579   2.1229
 HST  S     S  S2    0   0.130  -0.5100  -0.7091  -0.3197
 HST  C1    C  CH3   0  -0.663   4.2643  -0.5875   4.7945
 HST  C2    C  CH2   0  -0.419   3.0829  -0.1322   3.9494
 HST  C3    C  CH2   0  -0.403   3.2329  -0.5037   2.4794
 HST  C4    C  CH2   0  -0.435   2.0615  -0.0387   1.6228
 HST  C5    C  CH2   0  -0.374   2.2176  -0.4437   0.1643
 HST  C6    C  CH1   0  -0.420   1.1157   0.0208  -0.7816
 HST  C7    C  CH2   0  -0.414   1.3923  -0.4049  -2.2236
 HST  C8    C  CH2   0  -0.412   0.5058   0.2612  -3.2666
 HST  C9    C  CH2   0  -0.408   0.8680  -0.1598  -4.6857
 HST  C10   C  CH2   0  -0.421   0.0211   0.5261  -5.7504
 HST  C11   C  CH3   0  -0.662   0.3908   0.0944  -7.1630
 HST  HN1   H  HNR5  0   0.443   0.0382   2.1570   0.7473
 HST  HO2   H  HOH1  0   0.490  -5.0091  -1.3404   2.0842
 HST  H11   H  HCH3  0   0.227   4.1373  -0.3147   5.8427
 HST  H12   H  HCH3  0   0.216   4.3876  -1.6712   4.7474
 HST  H13   H  HCH3  0   0.216   5.1954  -0.1361   4.4457
 HST  H21   H  HCH2  0   0.212   2.1605  -0.5716   4.3411
 HST  H22   H  HCH2  0   0.212   2.9633   0.9523   4.0389
 HST  H31   H  HCH2  0   0.212   4.1619  -0.0740   2.0891
 HST  H32   H  HCH2  0   0.212   3.3401  -1.5902   2.3891
 HST  H41   H  HCH2  0   0.222   1.1353  -0.4546   2.0322
 HST  H42   H  HCH2  0   0.212   1.9783   1.0514   1.6996
 HST  H51   H  HCH2  0   0.241   3.1564  -0.0308  -0.2192
 HST  H52   H  HCH2  0   0.232   2.3086  -1.5322   0.0914
 HST  H6    H  HCH1  0   0.279   1.0289   1.1108  -0.7622
 HST  H71   H  HCH2  0   0.250   2.4371  -0.1542  -2.4304
 HST  H72   H  HCH2  0   0.237   1.3251  -1.4954  -2.3066
 HST  H81   H  HCH2  0   0.221  -0.5447   0.0247  -3.0754
 HST  H82   H  HCH2  0   0.216   0.5979   1.3486  -3.1717
 HST  H91   H  HCH2  0   0.210   1.9260   0.0562  -4.8696
 HST  H92   H  HCH2  0   0.211   0.7585  -1.2459  -4.7796
 HST  H101  H  HCH2  0   0.212  -1.0365   0.3127  -5.5677
 HST  H102  H  HCH2  0   0.212   0.1321   1.6108  -5.6563
 HST  H111  H  HCH3  0   0.226  -0.2211   0.5994  -7.9112
 HST  H112  H  HCH3  0   0.216   1.4357   0.3199  -7.3827
 HST  H113  H  HCH3  0   0.216   0.2520  -0.9804  -7.2945

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  1.336  0.020  1.336
 HST  N1   CB1   aromatic  1.338  0.020  1.338
 HST  N1   HN1   single    0.860  0.020  1.020
 HST  N2   N3    aromatic  1.273  0.020  1.273
 HST  N3   CB2   aromatic  1.353  0.020  1.353
 HST  CB1  CB2   aromatic  1.386  0.020  1.386
 HST  CB1  S     single    1.726  0.020  1.726
 HST  CB2  CB3   single    1.454  0.020  1.454
 HST  CB3  O1    double    1.210  0.020  1.210
 HST  CB3  O2    single    1.323  0.020  1.323
 HST  O2   HO2   single    0.850  0.020  0.980
 HST  S    C6    single    1.841  0.020  1.841
 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    1.525  0.020  1.525
 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   129.07  3.000
 HST  HN1   N1   N2    118.97  3.000
 HST  CB1   N1   N2    111.96  3.000
 HST  N3    N2   N1    107.69  3.000
 HST  CB2   N3   N2    109.29  3.000
 HST  S     CB1  CB2   128.61  3.000
 HST  S     CB1  N1    128.81  3.000
 HST  CB2   CB1  N1    102.58  3.000
 HST  CB3   CB2  CB1   125.87  3.000
 HST  CB3   CB2  N3    125.65  3.000
 HST  CB1   CB2  N3    108.48  3.000
 HST  O2    CB3  O1    124.59  3.000
 HST  O2    CB3  CB2   113.18  3.000
 HST  O1    CB3  CB2   122.23  3.000
 HST  HO2   O2   CB3   109.90  3.000
 HST  C6    S    CB1   104.86  3.000
 HST  H13   C1   H12   107.47  3.000
 HST  H13   C1   H11   107.63  3.000
 HST  H12   C1   H11   107.63  3.000
 HST  H13   C1   C2    111.15  3.000
 HST  H12   C1   C2    111.14  3.000
 HST  H11   C1   C2    111.62  3.000
 HST  H22   C2   H21   106.05  3.000
 HST  H22   C2   C3    109.34  3.000
 HST  H21   C2   C3    109.29  3.000
 HST  H22   C2   C1    109.62  3.000
 HST  H21   C2   C1    109.59  3.000
 HST  C3    C2   C1    112.73  3.000
 HST  H32   C3   H31   106.06  3.000
 HST  H32   C3   C4    109.36  3.000
 HST  H31   C3   C4    109.38  3.000
 HST  H32   C3   C2    109.33  3.000
 HST  H31   C3   C2    109.36  3.000
 HST  C4    C3   C2    113.10  3.000
 HST  H42   C4   H41   106.70  3.000
 HST  H42   C4   C5    109.86  3.000
 HST  H41   C4   C5    110.12  3.000
 HST  H42   C4   C3    108.82  3.000
 HST  H41   C4   C3    108.92  3.000
 HST  C5    C4   C3    112.26  3.000
 HST  H52   C5   H51   106.28  3.000
 HST  H52   C5   C6    108.77  3.000
 HST  H51   C5   C6    106.71  3.000
 HST  H52   C5   C4    109.70  3.000
 HST  H51   C5   C4    108.86  3.000
 HST  C6    C5   C4    116.07  3.000
 HST  H6    C6   C7    107.98  3.000
 HST  H6    C6   C5    110.49  3.000
 HST  C7    C6   C5    111.69  3.000
 HST  H6    C6   S     108.70  3.000
 HST  C7    C6   S     106.62  3.000
 HST  C5    C6   S     111.21  3.000
 HST  H72   C7   H71   105.80  3.000
 HST  H72   C7   C8    110.36  3.000
 HST  H71   C7   C8    109.04  3.000
 HST  H72   C7   C6    109.72  3.000
 HST  H71   C7   C6    106.69  3.000
 HST  C8    C7   C6    114.77  3.000
 HST  H82   C8   H81   106.28  3.000
 HST  H82   C8   C9    109.57  3.000
 HST  H81   C8   C9    109.35  3.000
 HST  H82   C8   C7    109.04  3.000
 HST  H81   C8   C7    110.18  3.000
 HST  C9    C8   C7    112.25  3.000
 HST  H92   C9   H91   106.11  3.000
 HST  H92   C9   C10   109.32  3.000
 HST  H91   C9   C10   109.31  3.000
 HST  H92   C9   C8    109.27  3.000
 HST  H91   C9   C8    109.36  3.000
 HST  C10   C9   C8    113.22  3.000
 HST  H102  C10  H101  106.08  3.000
 HST  H102  C10  C11   109.64  3.000
 HST  H101  C10  C11   109.52  3.000
 HST  H102  C10  C9    109.25  3.000
 HST  H101  C10  C9    109.43  3.000
 HST  C11   C10  C9    112.69  3.000
 HST  H113  C11  H112  107.52  3.000
 HST  H113  C11  H111  107.58  3.000
 HST  H112  C11  H111  107.66  3.000
 HST  H113  C11  C10   111.10  3.000
 HST  H112  C11  C10   111.14  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  CONST_11  HO2   O2   CB3  CB2   180.00   0.0  0
 HST  Var_01    O1    CB3  CB2  N3    178.92  30.0  2
 HST  Var_02    C5    C6   S    CB1    93.45  30.0  3
 HST  Var_03    C4    C5   C6   S     -62.67  30.0  2
 HST  Var_04    C8    C7   C6   S      70.62  30.0  3
 HST  Var_05    C4    C3   C2   C1   -179.38  30.0  3
 HST  Var_06    C5    C4   C3   C2   -178.85  30.0  3
 HST  Var_07    C6    C5   C4   C3   -177.93  30.0  3
 HST  Var_08    C9    C8   C7   C6    177.63  30.0  3
 HST  Var_09    C10   C9   C8   C7   -178.28  30.0  3
 HST  Var_10    C11   C10  C9   C8   -179.86  30.0  3
 HST  Var_11    H11   C1   C2   C3   -179.86  30.0  3
 HST  Var_12    H111  C11  C10  C9   -179.66  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
 HST  plan-2  HO2  0.020

