# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 04:57:59 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(diethylsulfamoyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)[S](=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc2sc3CCCc3c2C#N
#
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
 2LG  2LG  2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(diethylsulfamoyl)benzamide  ligand  48  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2LG
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
 2LG  C4    C   CH2   0  -0.495   5.6747   2.3126   0.5434
 2LG  C6    C   CH2   0  -0.478   6.5752   0.2389  -0.5088
 2LG  C7    C   CR5   0   0.113   2.6901  -0.0036   0.1291
 2LG  C8    C   CSP   0  -0.011   2.4056   2.2185   1.1228
 2LG  C13   C   CR6   0   0.023  -0.6296  -1.6302  -0.1559
 2LG  C15   C   CR16  0  -0.303  -1.4179  -0.5781  -0.6042
 2LG  C17   C   CR6   0  -0.150  -2.7995  -0.6689  -0.5554
 2LG  C21   C   CR16  0  -0.251  -3.4125  -1.8184  -0.0796
 2LG  C26   C   CH2   0  -0.315  -3.1586   2.6925   0.6489
 2LG  C28   C   CH3   0  -0.655  -2.0435   2.2371   1.5753
 2LG  C1    C   CR55  0   0.217   4.6162   1.2732   0.3579
 2LG  C2    C   CR55  0  -0.238   5.1151   0.1532  -0.2068
 2LG  C3    C   CR5   0  -0.022   3.2083   1.2016   0.5604
 2LG  S5    S   S2    0   0.294   3.9105  -1.0336  -0.5247
 2LG  C9    C   CH2   0  -0.466   6.9691   1.4989   0.3029
 2LG  N10   N   NH1   0  -0.712   1.3674  -0.3667   0.2194
 2LG  N11   N   NS    0  -0.241   1.7318   3.0377   1.5783
 2LG  C12   C   C     0   0.539   0.8516  -1.5219  -0.2809
 2LG  O14   O   O     0  -0.414   1.5464  -2.3653  -0.8060
 2LG  C16   C   CR6   0  -0.076  -1.2521  -2.7767   0.3363
 2LG  C18   C   CR16  0  -0.179  -2.6340  -2.8692   0.3767
 2LG  CL19  CL  CL    0  -0.083  -0.3245  -4.0898   0.9477
 2LG  S20   S   S     0   1.388  -3.7820   0.7200  -1.0836
 2LG  N22   N   N     0  -0.565  -4.0728   1.6304   0.2322
 2LG  O23   O   OS    0  -0.644  -5.0507   0.1741  -1.5359
 2LG  O24   O   OS    0  -0.646  -2.9555   1.4996  -1.9902
 2LG  C25   C   CH2   0  -0.311  -5.1087   1.2183   1.1818
 2LG  C27   C   CH3   0  -0.640  -6.3999   1.9925   0.9905
 2LG  H41   H   HCH2  0   0.256   5.6586   2.7780   1.5301
 2LG  H42   H   HCH2  0   0.255   5.5552   3.1147  -0.1901
 2LG  H61   H   HCH2  0   0.259   7.1400  -0.6415  -0.1999
 2LG  H62   H   HCH2  0   0.257   6.7447   0.3728  -1.5807
 2LG  H15   H   HCR6  0   0.319  -0.9447   0.3007  -1.0240
 2LG  H21   H   HCR6  0   0.301  -4.4889  -1.9183  -0.0636
 2LG  H261  H   HCH2  0   0.263  -3.7760   3.4374   1.1536
 2LG  H262  H   HCH2  0   0.271  -2.7527   3.1860  -0.2312
 2LG  H281  H   HCH3  0   0.247  -1.4906   3.1027   1.9389
 2LG  H282  H   HCH3  0   0.237  -2.4292   1.6983   2.4415
 2LG  H283  H   HCH3  0   0.211  -1.3327   1.5883   1.0651
 2LG  H91   H   HCH2  0   0.249   7.3784   1.1872   1.2644
 2LG  H92   H   HCH2  0   0.247   7.7349   2.0851  -0.2028
 2LG  H10   H   HNH1  0   0.435   0.7631   0.2410   0.7560
 2LG  H18   H   HCR6  0   0.305  -3.1063  -3.7625   0.7601
 2LG  H251  H   HCH2  0   0.257  -5.2980   0.1473   1.1042
 2LG  H252  H   HCH2  0   0.259  -4.7126   1.3733   2.1870
 2LG  H271  H   HCH3  0   0.230  -6.2353   3.0668   1.0825
 2LG  H272  H   HCH3  0   0.232  -6.8283   1.7947   0.0093
 2LG  H273  H   HCH3  0   0.234  -7.1284   1.7013   1.7474

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
 2LG  C4   C1    single    1.495  0.020  1.495
 2LG  C4   C9    single    1.548  0.020  1.548
 2LG  C4   H41   single    0.970  0.020  1.090
 2LG  C4   H42   single    0.970  0.020  1.090
 2LG  C6   C2    single    1.493  0.020  1.493
 2LG  C6   C9    single    1.550  0.020  1.550
 2LG  C6   H61   single    0.970  0.020  1.090
 2LG  C6   H62   single    0.970  0.020  1.090
 2LG  C7   C3    aromatic  1.381  0.020  1.381
 2LG  C7   S5    aromatic  1.726  0.020  1.726
 2LG  C7   N10   single    1.375  0.020  1.375
 2LG  C8   C3    single    1.412  0.020  1.412
 2LG  C8   N11   triple    1.154  0.020  1.154
 2LG  C13  C15   aromatic  1.389  0.020  1.389
 2LG  C13  C12   single    1.490  0.020  1.490
 2LG  C13  C16   aromatic  1.394  0.020  1.394
 2LG  C15  C17   aromatic  1.385  0.020  1.385
 2LG  C15  H15   single    0.930  0.020  1.080
 2LG  C17  C21   aromatic  1.387  0.020  1.387
 2LG  C17  S20   single    1.781  0.020  1.781
 2LG  C21  C18   aromatic  1.385  0.020  1.385
 2LG  C21  H21   single    0.930  0.020  1.080
 2LG  C26  C28   single    1.520  0.020  1.520
 2LG  C26  N22   single    1.462  0.020  1.462
 2LG  C26  H261  single    0.970  0.020  1.090
 2LG  C26  H262  single    0.970  0.020  1.090
 2LG  C28  H281  single    0.970  0.020  1.090
 2LG  C28  H282  single    0.970  0.020  1.090
 2LG  C28  H283  single    0.970  0.020  1.090
 2LG  C1   C2    aromatic  1.350  0.020  1.350
 2LG  C1   C3    aromatic  1.424  0.020  1.424
 2LG  C2   S5    aromatic  1.721  0.020  1.721
 2LG  C9   H91   single    0.970  0.020  1.090
 2LG  C9   H92   single    0.970  0.020  1.090
 2LG  N10  C12   single    1.360  0.020  1.360
 2LG  N10  H10   single    0.860  0.020  1.020
 2LG  C12  O14   double    1.212  0.020  1.212
 2LG  C16  C18   aromatic  1.386  0.020  1.386
 2LG  C16  CL19  single    1.720  0.020  1.720
 2LG  C18  H18   single    0.930  0.020  1.080
 2LG  S20  N22   single    1.626  0.020  1.626
 2LG  S20  O23   double    1.453  0.020  1.453
 2LG  S20  O24   double    1.454  0.020  1.454
 2LG  N22  C25   single    1.465  0.020  1.465
 2LG  C25  C27   single    1.518  0.020  1.518
 2LG  C25  H251  single    0.970  0.020  1.090
 2LG  C25  H252  single    0.970  0.020  1.090
 2LG  C27  H271  single    0.970  0.020  1.090
 2LG  C27  H272  single    0.970  0.020  1.090
 2LG  C27  H273  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
 2LG  H42   C4   H41   106.98  3.000
 2LG  H42   C4   C9    111.89  3.000
 2LG  H41   C4   C9    112.15  3.000
 2LG  H42   C4   C1    110.45  3.000
 2LG  H41   C4   C1    113.48  3.000
 2LG  C9    C4   C1    101.97  3.000
 2LG  H62   C6   H61   107.23  3.000
 2LG  H62   C6   C9    112.00  3.000
 2LG  H61   C6   C9    112.10  3.000
 2LG  H62   C6   C2    110.91  3.000
 2LG  H61   C6   C2    113.75  3.000
 2LG  C9    C6   C2    100.91  3.000
 2LG  N10   C7   S5    123.22  3.000
 2LG  N10   C7   C3    124.82  3.000
 2LG  S5    C7   C3    111.95  3.000
 2LG  N11   C8   C3    180.00  3.000
 2LG  C16   C13  C12   122.21  3.000
 2LG  C16   C13  C15   118.91  3.000
 2LG  C12   C13  C15   118.81  3.000
 2LG  H15   C15  C17   120.18  3.000
 2LG  H15   C15  C13   119.46  3.000
 2LG  C17   C15  C13   120.32  3.000
 2LG  S20   C17  C21   120.28  3.000
 2LG  S20   C17  C15   119.24  3.000
 2LG  C21   C17  C15   120.48  3.000
 2LG  H21   C21  C18   118.99  3.000
 2LG  H21   C21  C17   121.45  3.000
 2LG  C18   C21  C17   119.56  3.000
 2LG  H262  C26  H261  106.01  3.000
 2LG  H262  C26  N22   109.42  3.000
 2LG  H261  C26  N22   105.90  3.000
 2LG  H262  C26  C28   110.82  3.000
 2LG  H261  C26  C28   109.74  3.000
 2LG  N22   C26  C28   114.51  3.000
 2LG  H283  C28  H282  107.97  3.000
 2LG  H283  C28  H281  107.36  3.000
 2LG  H282  C28  H281  107.87  3.000
 2LG  H283  C28  C26   111.83  3.000
 2LG  H282  C28  C26   111.89  3.000
 2LG  H281  C28  C26   109.74  3.000
 2LG  C3    C1   C2    112.52  3.000
 2LG  C3    C1   C4    135.83  3.000
 2LG  C2    C1   C4    111.54  3.000
 2LG  S5    C2   C1    113.01  3.000
 2LG  S5    C2   C6    133.37  3.000
 2LG  C1    C2   C6    113.47  3.000
 2LG  C1    C3   C8    125.61  3.000
 2LG  C1    C3   C7    111.74  3.000
 2LG  C8    C3   C7    122.65  3.000
 2LG  C2    S5   C7     90.77  3.000
 2LG  H92   C9   H91   107.42  3.000
 2LG  H92   C9   C6    111.91  3.000
 2LG  H91   C9   C6    108.96  3.000
 2LG  H92   C9   C4    112.17  3.000
 2LG  H91   C9   C4    109.10  3.000
 2LG  C6    C9   C4    107.23  3.000
 2LG  H10   N10  C12   118.61  3.000
 2LG  H10   N10  C7    116.82  3.000
 2LG  C12   N10  C7    124.40  3.000
 2LG  O14   C12  N10   122.19  3.000
 2LG  O14   C12  C13   123.74  3.000
 2LG  N10   C12  C13   114.06  3.000
 2LG  CL19  C16  C18   118.46  3.000
 2LG  CL19  C16  C13   120.82  3.000
 2LG  C18   C16  C13   120.70  3.000
 2LG  H18   C18  C16   120.09  3.000
 2LG  H18   C18  C21   119.89  3.000
 2LG  C16   C18  C21   120.02  3.000
 2LG  O24   S20  O23   120.25  3.000
 2LG  O24   S20  N22   107.82  3.000
 2LG  O23   S20  N22   107.82  3.000
 2LG  O24   S20  C17   106.83  3.000
 2LG  O23   S20  C17   106.31  3.000
 2LG  N22   S20  C17   107.17  3.000
 2LG  C25   N22  S20   119.57  3.000
 2LG  C25   N22  C26   117.51  3.000
 2LG  S20   N22  C26   121.70  3.000
 2LG  H252  C25  H251  105.55  3.000
 2LG  H252  C25  C27   110.63  3.000
 2LG  H251  C25  C27   110.15  3.000
 2LG  H252  C25  N22   107.48  3.000
 2LG  H251  C25  N22   110.67  3.000
 2LG  C27   C25  N22   112.12  3.000
 2LG  H273  C27  H272  108.31  3.000
 2LG  H273  C27  H271  107.78  3.000
 2LG  H272  C27  H271  108.32  3.000
 2LG  H273  C27  C25   110.16  3.000
 2LG  H272  C27  C25   110.84  3.000
 2LG  H271  C27  C25   111.31  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
 2LG  CONST_01  C2    C1   C3   C7      0.00   0.0  0
 2LG  CONST_02  C1    C2   S5   C7      0.00   0.0  0
 2LG  CONST_03  C21   C17  C15  C13     0.00   0.0  0
 2LG  CONST_04  C21   C18  C16  C13     0.00   0.0  0
 2LG  CONST_05  C18   C16  C13  C15     0.00   0.0  0
 2LG  CONST_06  C18   C21  C17  C15     0.00   0.0  0
 2LG  CONST_07  C16   C13  C15  C17     0.00   0.0  0
 2LG  CONST_08  C16   C18  C21  C17     0.00   0.0  0
 2LG  CONST_09  S5    C7   C3   C1      0.00   0.0  0
 2LG  CONST_10  C3    C7   S5   C2      0.00   0.0  0
 2LG  CONST_11  S5    C2   C1   C3      0.00   0.0  0
 2LG  CONST_12  C8    C3   C1   C4      0.00   0.0  0
 2LG  CONST_13  S5    C7   C3   C8    180.00   0.0  0
 2LG  CONST_14  C2    C1   C3   C8    180.00   0.0  0
 2LG  CONST_15  S20   C17  C15  C13   180.00   0.0  0
 2LG  CONST_16  CL19  C16  C13  C15   180.00   0.0  0
 2LG  CONST_17  C12   C13  C15  C17   180.00   0.0  0
 2LG  CONST_18  CL19  C16  C18  C21   180.00   0.0  0
 2LG  CONST_19  N10   C7   C3   C1    180.00   0.0  0
 2LG  CONST_20  N10   C7   S5   C2    180.00   0.0  0
 2LG  CONST_21  C18   C16  C13  C12   180.00   0.0  0
 2LG  CONST_22  S20   C17  C21  C18   180.00   0.0  0
 2LG  CONST_23  H18   C18  C16  C13   180.00   0.0  0
 2LG  CONST_24  H21   C21  C17  C15   180.00   0.0  0
 2LG  CONST_25  H15   C15  C17  C21   180.00   0.0  0
 2LG  CONST_26  C13   C12  N10  C7    180.00   0.0  0
 2LG  CONST_27  C12   N10  C7   C3    180.00   0.0  0
 2LG  CONST_28  C12   N10  C7   S5      0.00   0.0  0
 2LG  CONST_29  H10   N10  C7   C3      0.00   0.0  0
 2LG  CONST_30  O14   C12  N10  C7      0.00   0.0  0
 2LG  Var_01    C2    C6   C9   C4    -21.10  30.0  1
 2LG  Var_02    C1    C4   C9   C6     21.11  30.0  1
 2LG  Var_03    C9    C6   C2   C1     13.68  30.0  1
 2LG  Var_04    C9    C4   C1   C2    -13.07  30.0  1
 2LG  Var_05    N10   C12  C13  C15    50.80  30.0  2
 2LG  Var_06    N22   S20  C17  C15   -91.78  30.0  2
 2LG  Var_07    C26   N22  S20  C17    88.72  30.0  3
 2LG  Var_08    C27   C25  N22  C26    91.63  30.0  3
 2LG  Var_09    S20   N22  C26  C28   -88.25  30.0  3
 2LG  Var_10    H281  C28  C26  N22  -172.68  30.0  3
 2LG  Var_11    H271  C27  C25  N22   -57.31  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
 2LG  plan-1  C13   0.020
 2LG  plan-1  C15   0.020
 2LG  plan-1  C17   0.020
 2LG  plan-1  C21   0.020
 2LG  plan-1  C12   0.020
 2LG  plan-1  C16   0.020
 2LG  plan-1  C18   0.020
 2LG  plan-1  CL19  0.020
 2LG  plan-1  S20   0.020
 2LG  plan-1  H15   0.020
 2LG  plan-1  H21   0.020
 2LG  plan-1  H18   0.020
 2LG  plan-2  C4    0.020
 2LG  plan-2  C6    0.020
 2LG  plan-2  C7    0.020
 2LG  plan-2  C8    0.020
 2LG  plan-2  C1    0.020
 2LG  plan-2  C2    0.020
 2LG  plan-2  C3    0.020
 2LG  plan-2  S5    0.020
 2LG  plan-2  N10   0.020
 2LG  plan-2  N11   0.020
 2LG  plan-3  C7    0.020
 2LG  plan-3  C13   0.020
 2LG  plan-3  N10   0.020
 2LG  plan-3  C12   0.020
 2LG  plan-3  O14   0.020
 2LG  plan-3  H10   0.020

