# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 06:39:15 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC#CCOc1ccc(cc1)[S](=O)(=O)CCCS
#
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
 440  440  3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol  ligand  34  18  .  2021-08-04  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_440
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
 440  C     C  CR16  0  -0.366  -1.9003  -0.1020   1.0541
 440  C1    C  CR16  0  -0.212  -0.5516  -0.4116   1.1243
 440  C2    C  CR16  0  -0.216  -0.5287  -0.8957  -1.2402
 440  C3    C  CR16  0  -0.331  -1.8706  -0.5906  -1.3138
 440  C4    C  CR6   0   0.411  -2.5668  -0.1904  -0.1682
 440  O     O  O2    0  -0.460  -3.8669   0.0829  -0.3406
 440  C5    C  CH2   0  -0.396  -4.6286   0.5030   0.7848
 440  C6    C  CH3   0  -0.820  -8.4982   1.1901  -0.4140
 440  C7    C  CSP   0   0.002  -7.1281   0.9395   0.0014
 440  C8    C  CSP   0   0.131  -5.9936   0.7357   0.3426
 440  C9    C  CR6   0  -0.202   0.1302  -0.8042  -0.0170
 440  O1    O  OS    0  -0.672   2.1592  -1.6133   1.4421
 440  O2    O  OS    0  -0.671   2.2067  -2.0494  -1.0330
 440  S     S  S     0   1.210   1.8521  -1.1712   0.0816
 440  C10   C  CH2   0  -0.600   2.6505   0.4132  -0.1752
 440  C11   C  CH2   0  -0.432   4.1632   0.2824  -0.0573
 440  C12   C  CH2   0  -0.551   4.8165   1.6371  -0.2887
 440  S1    S  S2    0  -0.248   6.6217   1.4517  -0.1111
 440  H'    H  HCR6  0   0.301  -2.4063   0.1985   1.9602
 440  H1    H  HCR6  0   0.289  -0.0465  -0.3443   2.0787
 440  H2    H  HCR6  0   0.286  -0.0048  -1.2075  -2.1336
 440  H3    H  HCR6  0   0.281  -2.3937  -0.6625  -2.2585
 440  H51   H  HCH2  0   0.271  -4.6129  -0.2612   1.5689
 440  H52   H  HCH2  0   0.271  -4.2116   1.4216   1.2111
 440  H61   H  HCH3  0   0.273  -9.0850   1.5856   0.4155
 440  H62   H  HCH3  0   0.271  -8.5347   1.9163  -1.2258
 440  H63   H  HCH3  0   0.271  -8.9798   0.2743  -0.7562
 440  H101  H  HCH2  0   0.304   2.3488   0.7660  -1.1630
 440  H102  H  HCH2  0   0.303   2.2461   1.0967   0.5738
 440  H111  H  HCH2  0   0.264   4.4263  -0.0888   0.9345
 440  H112  H  HCH2  0   0.263   4.5353  -0.4360  -0.7901
 440  H121  H  HCH2  0   0.274   4.5863   2.0068  -1.2879
 440  H122  H  HCH2  0   0.274   4.4542   2.3645   0.4377
 440  H1A   H  HSH1  0   0.227   6.9515   2.7277  -0.3364

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
 440  O2   S     double    1.463  0.020  1.463
 440  C6   C7    single    1.453  0.020  1.453
 440  O1   S     double    1.463  0.020  1.463
 440  S    C9    single    1.763  0.020  1.763
 440  S    C10   single    1.793  0.020  1.793
 440  C2   C3    aromatic  1.378  0.020  1.378
 440  C2   C9    aromatic  1.392  0.020  1.392
 440  C3   C4    aromatic  1.399  0.020  1.399
 440  C9   C1    aromatic  1.386  0.020  1.386
 440  C7   C8    triple    1.202  0.020  1.202
 440  C12  S1    single    1.823  0.020  1.823
 440  C12  C11   single    1.522  0.020  1.522
 440  C10  C11   single    1.523  0.020  1.523
 440  C8   C5    single    1.454  0.020  1.454
 440  C4   O     single    1.340  0.020  1.340
 440  C4   C     aromatic  1.395  0.020  1.395
 440  C1   C     aromatic  1.385  0.020  1.385
 440  O    C5    single    1.422  0.020  1.422
 440  C    H'    single    0.930  0.020  1.080
 440  C1   H1    single    0.930  0.020  1.080
 440  C2   H2    single    0.930  0.020  1.080
 440  C3   H3    single    0.930  0.020  1.080
 440  C5   H51   single    0.970  0.020  1.090
 440  C5   H52   single    0.970  0.020  1.090
 440  C6   H61   single    0.970  0.020  1.090
 440  C6   H62   single    0.970  0.020  1.090
 440  C6   H63   single    0.970  0.020  1.090
 440  C10  H101  single    0.970  0.020  1.090
 440  C10  H102  single    0.970  0.020  1.090
 440  C11  H111  single    0.970  0.020  1.090
 440  C11  H112  single    0.970  0.020  1.090
 440  C12  H121  single    0.970  0.020  1.090
 440  C12  H122  single    0.970  0.020  1.090
 440  S1   H1A   single    1.200  0.020  1.300

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
 440  H'    C    C4    121.92  3.000
 440  H'    C    C1    118.40  3.000
 440  C4    C    C1    119.69  3.000
 440  H1    C1   C9    120.95  3.000
 440  H1    C1   C     119.03  3.000
 440  C9    C1   C     120.03  3.000
 440  H2    C2   C9    121.02  3.000
 440  H2    C2   C3    119.43  3.000
 440  C9    C2   C3    119.55  3.000
 440  H3    C3   C4    119.55  3.000
 440  H3    C3   C2    120.17  3.000
 440  C4    C3   C2    120.27  3.000
 440  O     C4   C3    115.84  3.000
 440  O     C4   C     124.30  3.000
 440  C3    C4   C     119.86  3.000
 440  C5    O    C4    118.56  3.000
 440  H52   C5   H51   107.52  3.000
 440  H52   C5   C8    109.98  3.000
 440  H51   C5   C8    110.06  3.000
 440  H52   C5   O     110.60  3.000
 440  H51   C5   O     110.65  3.000
 440  C8    C5   O     108.03  3.000
 440  H63   C6   H62   108.13  3.000
 440  H63   C6   H61   107.81  3.000
 440  H62   C6   H61   107.87  3.000
 440  H63   C6   C7    111.19  3.000
 440  H62   C6   C7    111.06  3.000
 440  H61   C6   C7    110.64  3.000
 440  C8    C7   C6    180.00  3.000
 440  C7    C8   C5    180.00  3.000
 440  S     C9   C2    119.84  3.000
 440  C2    C9   C1    120.61  3.000
 440  S     C9   C1    119.55  3.000
 440  C10   S    O2    108.27  3.000
 440  C10   S    O1    107.86  3.000
 440  O2    S    O1    118.44  3.000
 440  C10   S    C9    104.06  3.000
 440  O1    S    C9    108.66  3.000
 440  O2    S    C9    108.61  3.000
 440  H102  C10  H101  108.43  3.000
 440  H102  C10  C11   111.63  3.000
 440  H101  C10  C11   111.86  3.000
 440  H102  C10  S     106.86  3.000
 440  H101  C10  S     106.99  3.000
 440  C11   C10  S     110.82  3.000
 440  H112  C11  H111  107.70  3.000
 440  H112  C11  C12   109.72  3.000
 440  H111  C11  C12   109.73  3.000
 440  H112  C11  C10   110.07  3.000
 440  H111  C11  C10   109.82  3.000
 440  C12   C11  C10   109.77  3.000
 440  H122  C12  H121  108.32  3.000
 440  H122  C12  S1    109.40  3.000
 440  H121  C12  S1    109.45  3.000
 440  H122  C12  C11   110.49  3.000
 440  H121  C12  C11   110.52  3.000
 440  S1    C12  C11   108.65  3.000
 440  H1A   S1   C12    97.51  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
 440  CONST_01  C2   C3   C4   C       0.00   0.0  0
 440  CONST_02  C2   C9   C1   C       0.00   0.0  0
 440  CONST_03  C3   C2   C9   C1      0.00   0.0  0
 440  CONST_04  C3   C4   C    C1      0.00   0.0  0
 440  CONST_05  C9   C2   C3   C4      0.00   0.0  0
 440  CONST_06  C9   C1   C    C4      0.00   0.0  0
 440  CONST_07  S    C9   C1   C     180.00   0.0  0
 440  CONST_08  O    C4   C    C1    180.00   0.0  0
 440  CONST_09  O    C4   C3   C2    180.00   0.0  0
 440  CONST_10  S    C9   C2   C3    180.00   0.0  0
 440  CONST_11  H3   C3   C4   C     180.00   0.0  0
 440  CONST_12  H2   C2   C9   C1    180.00   0.0  0
 440  CONST_13  H1   C1   C9   C2    180.00   0.0  0
 440  CONST_14  H'   C    C4   C3    180.00   0.0  0
 440  Var_01    O2   S    C9   C1    157.08  30.0  1
 440  Var_02    C8   C5   O    C4    179.95  30.0  3
 440  Var_03    C11  C10  S    C9    177.45  30.0  3
 440  Var_04    C12  C11  C10  S     179.61  30.0  3
 440  Var_05    S1   C12  C11  C10   178.99  30.0  1
 440  Var_06    H61  C6   C7   C8   -107.91  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
 440  plan-1  C   0.020
 440  plan-1  C1  0.020
 440  plan-1  C2  0.020
 440  plan-1  C3  0.020
 440  plan-1  C4  0.020
 440  plan-1  O   0.020
 440  plan-1  C9  0.020
 440  plan-1  S   0.020
 440  plan-1  H'  0.020
 440  plan-1  H1  0.020
 440  plan-1  H2  0.020
 440  plan-1  H3  0.020

