# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 01:09:12 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-(methylsulfonyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](C)(=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
 LNZ  LNZ  5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-(methylsulfonyl)benzamide  ligand  42  25  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LNZ
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
 LNZ  C1   C  CR16  0  -0.359  -0.8677  -0.1908  -0.1373
 LNZ  C2   C  CR6   0  -0.070  -2.0713  -0.8832  -0.0697
 LNZ  C3   C  CR6   0   0.114  -2.0732  -2.2600   0.1971
 LNZ  C11  C  CR5   0  -0.190   1.5974  -0.0270  -0.0591
 LNZ  C15  C  CR5   0  -0.419   3.9313   0.8052  -0.3178
 LNZ  C16  C  CR15  0  -0.180   3.0063   1.8176  -0.2886
 LNZ  C17  C  CR15  0  -0.244   1.6900   1.3437  -0.1418
 LNZ  C18  C  CSP   0   0.271   5.3304   0.9012  -0.4490
 LNZ  C21  C  CH3   0  -0.794  -6.0798   1.4692   0.6356
 LNZ  C23  C  CSP   0  -0.047   6.5295   0.9693  -0.5608
 LNZ  C24  C  CH2   0  -0.339   7.9748   1.0515  -0.7190
 LNZ  C4   C  CR16  0  -0.433  -0.8489  -2.8819   0.3973
 LNZ  C5   C  CR6   0   0.398   0.3541  -2.1868   0.3167
 LNZ  C6   C  CR6   0   0.059   0.3659  -0.8069   0.0434
 LNZ  C7   C  C     0   0.534  -3.3352  -0.1574  -0.3446
 LNZ  C8   C  CH3   0  -0.729  -3.3239  -3.0830   0.2956
 LNZ  O9   O  O2    0  -0.470   1.5458  -2.7605   0.4871
 LNZ  C10  C  CH3   0  -0.440   1.6381  -4.1550   0.7295
 LNZ  O12  O  O     0  -0.427  -4.2444  -0.6070  -1.0068
 LNZ  N13  N  NC1   0  -0.821  -3.4072   1.0963   0.2209
 LNZ  S14  S  S2    0   0.263   3.1719  -0.7349  -0.1488
 LNZ  S19  S  S     0   1.359  -4.6393   2.1967  -0.0929
 LNZ  O20  O  OS    0  -0.641  -4.8223   2.2948  -1.5268
 LNZ  O22  O  OS    0  -0.654  -4.2638   3.3769   0.6641
 LNZ  O25  O  OH1   0  -0.664   8.5825   1.0881   0.5520
 LNZ  H1   H  HCR6  0   0.273  -0.8880   0.8623  -0.3851
 LNZ  H2   H  HCR5  0   0.271   3.2682   2.8627  -0.3665
 LNZ  H3   H  HCR5  0   0.271   0.8385   2.0066  -0.0941
 LNZ  H4   H  HCH3  0   0.303  -5.8915   1.2925   1.6916
 LNZ  H5   H  HCH3  0   0.315  -6.8915   2.1853   0.5134
 LNZ  H6   H  HCH3  0   0.300  -6.3202   0.5426   0.1228
 LNZ  H7   H  HCH2  0   0.240   8.3080   0.1888  -1.3095
 LNZ  H8   H  HCH2  0   0.239   8.2083   1.9441  -1.3130
 LNZ  H9   H  HCR6  0   0.289  -0.8448  -3.9401   0.6221
 LNZ  H10  H  HCH3  0   0.260  -3.7565  -3.2655  -0.6877
 LNZ  H11  H  HCH3  0   0.251  -3.1037  -4.0490   0.7466
 LNZ  H12  H  HCH3  0   0.249  -4.0893  -2.5986   0.9010
 LNZ  H13  H  HCH3  0   0.241   1.1372  -4.4338   1.6584
 LNZ  H14  H  HCH3  0   0.241   1.2184  -4.7336  -0.0958
 LNZ  H15  H  HCH3  0   0.269   2.6978  -4.3767   0.8173
 LNZ  H16  H  HNC1  0   0.448  -2.7373   1.3839   0.9239
 LNZ  H17  H  HOH1  0   0.463   9.5348   1.1231   0.4154

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
 LNZ  O25  C24  single    1.409  0.020  1.409
 LNZ  C24  C23  single    1.456  0.020  1.456
 LNZ  C23  C18  triple    1.206  0.020  1.206
 LNZ  C18  C15  single    1.408  0.020  1.408
 LNZ  C15  C16  aromatic  1.372  0.020  1.372
 LNZ  C15  S14  aromatic  1.726  0.020  1.726
 LNZ  C16  C17  aromatic  1.407  0.020  1.407
 LNZ  C17  C11  aromatic  1.376  0.020  1.376
 LNZ  S14  C11  aromatic  1.729  0.020  1.729
 LNZ  C11  C6   single    1.461  0.020  1.461
 LNZ  C6   C1   aromatic  1.391  0.020  1.391
 LNZ  C6   C5   aromatic  1.407  0.020  1.407
 LNZ  O9   C5   single    1.334  0.020  1.334
 LNZ  O9   C10  single    1.418  0.020  1.418
 LNZ  C1   C2   aromatic  1.390  0.020  1.390
 LNZ  C5   C4   aromatic  1.392  0.020  1.392
 LNZ  C2   C7   single    1.483  0.020  1.483
 LNZ  C2   C3   aromatic  1.402  0.020  1.402
 LNZ  C4   C3   aromatic  1.388  0.020  1.388
 LNZ  O20  S19  double    1.449  0.020  1.449
 LNZ  N13  C7   single    1.377  0.020  1.377
 LNZ  N13  S19  single    1.681  0.020  1.681
 LNZ  C7   O12  double    1.211  0.020  1.211
 LNZ  O22  S19  double    1.452  0.020  1.452
 LNZ  C3   C8   single    1.500  0.020  1.500
 LNZ  S19  C21  single    1.771  0.020  1.771
 LNZ  C1   H1   single    0.930  0.020  1.080
 LNZ  C16  H2   single    0.930  0.020  1.080
 LNZ  C17  H3   single    0.930  0.020  1.080
 LNZ  C21  H4   single    0.970  0.020  1.090
 LNZ  C21  H5   single    0.970  0.020  1.090
 LNZ  C21  H6   single    0.970  0.020  1.090
 LNZ  C24  H7   single    0.970  0.020  1.090
 LNZ  C24  H8   single    0.970  0.020  1.090
 LNZ  C4   H9   single    0.930  0.020  1.080
 LNZ  C8   H10  single    0.970  0.020  1.090
 LNZ  C8   H11  single    0.970  0.020  1.090
 LNZ  C8   H12  single    0.970  0.020  1.090
 LNZ  C10  H13  single    0.970  0.020  1.090
 LNZ  C10  H14  single    0.970  0.020  1.090
 LNZ  C10  H15  single    0.970  0.020  1.090
 LNZ  N13  H16  single    0.860  0.020  1.020
 LNZ  O25  H17  single    0.850  0.020  0.980

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
 LNZ  H1   C1   C6   118.53  3.000
 LNZ  H1   C1   C2   118.67  3.000
 LNZ  C6   C1   C2   122.75  3.000
 LNZ  C7   C2   C3   120.97  3.000
 LNZ  C3   C2   C1   119.96  3.000
 LNZ  C7   C2   C1   119.01  3.000
 LNZ  C8   C3   C4   118.69  3.000
 LNZ  C8   C3   C2   123.51  3.000
 LNZ  C4   C3   C2   117.79  3.000
 LNZ  S14  C11  C6   123.55  3.000
 LNZ  C6   C11  C17  126.33  3.000
 LNZ  S14  C11  C17  110.09  3.000
 LNZ  S14  C15  C18  120.47  3.000
 LNZ  S14  C15  C16  111.09  3.000
 LNZ  C18  C15  C16  128.43  3.000
 LNZ  H2   C16  C17  124.08  3.000
 LNZ  H2   C16  C15  123.30  3.000
 LNZ  C17  C16  C15  112.62  3.000
 LNZ  H3   C17  C16  122.38  3.000
 LNZ  H3   C17  C11  123.75  3.000
 LNZ  C16  C17  C11  113.87  3.000
 LNZ  C23  C18  C15  180.00  3.000
 LNZ  H6   C21  H5   110.06  3.000
 LNZ  H6   C21  H4   111.00  3.000
 LNZ  H5   C21  H4   110.18  3.000
 LNZ  H6   C21  S19  109.65  3.000
 LNZ  H5   C21  S19  106.85  3.000
 LNZ  H4   C21  S19  108.99  3.000
 LNZ  C24  C23  C18  180.00  3.000
 LNZ  H8   C24  H7   106.48  3.000
 LNZ  H8   C24  O25  112.04  3.000
 LNZ  H7   C24  O25  112.01  3.000
 LNZ  H8   C24  C23  108.41  3.000
 LNZ  H7   C24  C23  108.39  3.000
 LNZ  O25  C24  C23  109.36  3.000
 LNZ  H9   C4   C5   119.83  3.000
 LNZ  H9   C4   C3   118.14  3.000
 LNZ  C5   C4   C3   122.03  3.000
 LNZ  O9   C5   C6   116.06  3.000
 LNZ  O9   C5   C4   123.38  3.000
 LNZ  C6   C5   C4   120.56  3.000
 LNZ  C5   C6   C11  122.97  3.000
 LNZ  C5   C6   C1   116.90  3.000
 LNZ  C11  C6   C1   120.13  3.000
 LNZ  N13  C7   O12  121.53  3.000
 LNZ  O12  C7   C2   124.01  3.000
 LNZ  N13  C7   C2   114.45  3.000
 LNZ  H12  C8   H11  107.84  3.000
 LNZ  H12  C8   H10  107.28  3.000
 LNZ  H11  C8   H10  107.79  3.000
 LNZ  H12  C8   C3   112.23  3.000
 LNZ  H11  C8   C3   110.20  3.000
 LNZ  H10  C8   C3   111.32  3.000
 LNZ  C10  O9   C5   120.19  3.000
 LNZ  H15  C10  H14  109.15  3.000
 LNZ  H15  C10  H13  109.07  3.000
 LNZ  H14  C10  H13  109.36  3.000
 LNZ  H15  C10  O9   106.14  3.000
 LNZ  H14  C10  O9   111.53  3.000
 LNZ  H13  C10  O9   111.51  3.000
 LNZ  H16  N13  S19  115.37  3.000
 LNZ  H16  N13  C7   120.59  3.000
 LNZ  S19  N13  C7   123.88  3.000
 LNZ  C15  S14  C11   92.32  3.000
 LNZ  O22  S19  O20  119.59  3.000
 LNZ  O22  S19  N13  104.19  3.000
 LNZ  O20  S19  N13  108.75  3.000
 LNZ  O22  S19  C21  109.27  3.000
 LNZ  N13  S19  C21  104.51  3.000
 LNZ  O20  S19  C21  109.41  3.000
 LNZ  H17  O25  C24  107.43  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
 LNZ  CONST_01  C17  C11  C6   C1     0.00   0.0  0
 LNZ  CONST_02  S14  C11  C6   C1   180.00   0.0  0
 LNZ  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 LNZ  CONST_04  C4   C3   C2   C1     0.00   0.0  0
 LNZ  CONST_05  C11  C6   C1   C2   180.00   0.0  0
 LNZ  CONST_06  C5   C6   C1   C2     0.00   0.0  0
 LNZ  CONST_07  C5   C4   C3   C2     0.00   0.0  0
 LNZ  CONST_08  C6   C1   C2   C3     0.00   0.0  0
 LNZ  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 LNZ  CONST_10  C15  C16  C17  C11    0.00   0.0  0
 LNZ  CONST_11  C16  C15  S14  C11    0.00   0.0  0
 LNZ  CONST_12  C4   C5   C6   C11  180.00   0.0  0
 LNZ  CONST_13  C17  C11  S14  C15    0.00   0.0  0
 LNZ  CONST_14  C6   C11  S14  C15  180.00   0.0  0
 LNZ  CONST_15  S14  C11  C17  C16    0.00   0.0  0
 LNZ  CONST_16  C6   C11  C17  C16  180.00   0.0  0
 LNZ  CONST_17  S14  C15  C16  C17    0.00   0.0  0
 LNZ  CONST_18  C5   C6   C11  C17  180.00   0.0  0
 LNZ  CONST_19  S14  C11  C6   C5     0.00   0.0  0
 LNZ  CONST_20  O9   C5   C6   C1   180.00   0.0  0
 LNZ  CONST_21  C8   C3   C2   C1   180.00   0.0  0
 LNZ  CONST_22  O9   C5   C4   C3   180.00   0.0  0
 LNZ  CONST_23  C18  C15  S14  C11  180.00   0.0  0
 LNZ  CONST_24  O9   C5   C6   C11    0.00   0.0  0
 LNZ  CONST_25  C18  C15  C16  C17  180.00   0.0  0
 LNZ  CONST_26  C7   C2   C3   C4   180.00   0.0  0
 LNZ  CONST_27  C8   C3   C4   C5   180.00   0.0  0
 LNZ  CONST_28  C7   C2   C1   C6   180.00   0.0  0
 LNZ  CONST_29  H9   C4   C3   C2   180.00   0.0  0
 LNZ  CONST_30  H1   C1   C2   C3   180.00   0.0  0
 LNZ  CONST_31  H2   C16  C17  C11  180.00   0.0  0
 LNZ  CONST_32  H3   C17  C16  C15  180.00   0.0  0
 LNZ  CONST_33  S19  N13  C7   C2   180.00   0.0  0
 LNZ  CONST_34  H16  N13  C7   C2     0.00   0.0  0
 LNZ  CONST_35  S19  N13  C7   O12    0.00   0.0  0
 LNZ  Var_01    N13  C7   C2   C1   -42.29  30.0  2
 LNZ  Var_02    H10  C8   C3   C2    74.51  30.0  2
 LNZ  Var_03    H13  C10  O9   C5   -62.14  30.0  3
 LNZ  Var_04    O25  C24  C23  C18  179.86  30.0  1
 LNZ  Var_05    C7   N13  S19  C21   67.92  30.0  2
 LNZ  Var_06    H4   C21  S19  N13   57.18  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
 LNZ  plan-1  C11  0.020
 LNZ  plan-1  C15  0.020
 LNZ  plan-1  C16  0.020
 LNZ  plan-1  C17  0.020
 LNZ  plan-1  C18  0.020
 LNZ  plan-1  C23  0.020
 LNZ  plan-1  C6   0.020
 LNZ  plan-1  S14  0.020
 LNZ  plan-1  H2   0.020
 LNZ  plan-1  H3   0.020
 LNZ  plan-2  C1   0.020
 LNZ  plan-2  C2   0.020
 LNZ  plan-2  C3   0.020
 LNZ  plan-2  C11  0.020
 LNZ  plan-2  C4   0.020
 LNZ  plan-2  C5   0.020
 LNZ  plan-2  C6   0.020
 LNZ  plan-2  C7   0.020
 LNZ  plan-2  C8   0.020
 LNZ  plan-2  O9   0.020
 LNZ  plan-2  H1   0.020
 LNZ  plan-2  H9   0.020
 LNZ  plan-3  C2   0.020
 LNZ  plan-3  C7   0.020
 LNZ  plan-3  O12  0.020
 LNZ  plan-3  N13  0.020
 LNZ  plan-3  S19  0.020
 LNZ  plan-3  H16  0.020

