# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 17:30:50 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 2,4-dichloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(morpholin-4-ylsulfonyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cc(Cl)c(cc1C(=O)Nc2sc3CCCCc3c2C#N)[S](=O)(=O)N4CCOCC4
#
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
 1LG  1LG  2,4-dichloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(morpholin-4-ylsulfonyl)benzamide  ligand  50  31  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1LG
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
 1LG  C4    C   CH2   0  -0.499  -5.8858   2.5373   0.5048
 1LG  C5    C   CR5   0   0.121  -3.1368  -0.0292   0.1924
 1LG  C6    C   CSP   0  -0.006  -2.8135   2.3085   0.8328
 1LG  C8    C   CH2   0  -0.478  -7.0410  -0.1390  -0.3332
 1LG  C13   C   C     0   0.542  -1.3339  -1.6167  -0.0550
 1LG  C17   C   CR6   0  -0.091   0.7572  -2.8353   0.6556
 1LG  C22   C   CR6   0  -0.042   2.9213  -1.9835   0.0829
 1LG  C28   C   CH2   0  -0.305   5.5633   1.0576   0.0418
 1LG  C1    C   CR5   0   0.239  -5.0592   1.3079   0.2947
 1LG  C2    C   CR5   0  -0.010  -3.6379   1.2248   0.4567
 1LG  C3    C   CR5   0  -0.288  -5.5907   0.1191  -0.0810
 1LG  S7    S   S2    0   0.289  -4.3885  -1.1166  -0.2541
 1LG  C9    C   CH2   0  -0.448  -7.2795   2.3619  -0.0957
 1LG  N10   N   NH1   0  -0.711  -1.8126  -0.3879   0.2775
 1LG  N11   N   NS    0  -0.244  -2.1259   3.1859   1.1329
 1LG  C12   C   CH2   0  -0.451  -7.8715   1.0010   0.2566
 1LG  C14   C   CR6   0   0.046   0.1474  -1.7455   0.0390
 1LG  O15   O   O     0  -0.414  -2.0601  -2.5170  -0.4182
 1LG  C16   C   CR16  0  -0.315   0.9528  -0.7827  -0.5547
 1LG  C18   C   CR6   0  -0.103   2.3344  -0.8880  -0.5427
 1LG  C19   C   CR16  0  -0.126   2.1366  -2.9523   0.6843
 1LG  S21   S   S     0   1.406   3.2896   0.4084  -1.3226
 1LG  N23   N   N     0  -0.600   4.1146   1.1064  -0.1144
 1LG  O24   O   OS    0  -0.635   4.2376  -0.1839  -2.2459
 1LG  O25   O   OS    0  -0.637   2.2998   1.3457  -1.8273
 1LG  CL26  CL  CL    0  -0.057   4.6240  -2.1765   0.1494
 1LG  C27   C   CH2   0  -0.313   3.4031   1.7620   0.9769
 1LG  C29   C   CH2   0  -0.175   4.0152   3.1326   1.2053
 1LG  C30   C   CH2   0  -0.179   6.0611   2.4677   0.3032
 1LG  O31   O   O2    0  -0.481   5.4064   3.0490   1.4090
 1LG  H41   H   HCH2  0   0.254  -5.3904   3.4053   0.0622
 1LG  H42   H   HCH2  0   0.253  -5.9603   2.7439   1.5771
 1LG  H81   H   HCH2  0   0.255  -7.2236  -0.2229  -1.4090
 1LG  H82   H   HCH2  0   0.259  -7.3460  -1.0919   0.1051
 1LG  H281  H   HCH2  0   0.246   5.8247   0.4046   0.8792
 1LG  H282  H   HCH2  0   0.281   6.0338   0.6629  -0.8552
 1LG  H91   H   HCH2  0   0.230  -7.2219   2.4622  -1.1835
 1LG  H92   H   HCH2  0   0.244  -7.9311   3.1616   0.2593
 1LG  H10   H   HNH1  0   0.437  -1.1802   0.2853   0.6894
 1LG  H121  H   HCH2  0   0.246  -8.8975   0.9256  -0.1067
 1LG  H122  H   HCH2  0   0.231  -7.9135   0.8927   1.3444
 1LG  H16   H   HCR6  0   0.315   0.4938   0.0562  -1.0602
 1LG  H19   H   HCR6  0   0.323   2.6010  -3.7944   1.1775
 1LG  H271  H   HCH2  0   0.273   2.3466   1.8804   0.7389
 1LG  H272  H   HCH2  0   0.260   3.4747   1.1476   1.8799
 1LG  H291  H   HCH2  0   0.252   3.5786   3.5850   2.0963
 1LG  H292  H   HCH2  0   0.214   3.7845   3.7764   0.3456
 1LG  H301  H   HCH2  0   0.251   7.1272   2.4408   0.5319
 1LG  H302  H   HCH2  0   0.214   5.9197   3.0798  -0.5980
 1LG  CL20  CL  CL    0  -0.069  -0.1687  -4.0418   1.4511

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
 1LG  C4   C1    single    1.496  0.020  1.496
 1LG  C4   C9    single    1.528  0.020  1.528
 1LG  C4   H41   single    0.970  0.020  1.090
 1LG  C4   H42   single    0.970  0.020  1.090
 1LG  C5   C2    aromatic  1.376  0.020  1.376
 1LG  C5   S7    aromatic  1.717  0.020  1.717
 1LG  C5   N10   single    1.375  0.020  1.375
 1LG  C6   C2    single    1.413  0.020  1.413
 1LG  C6   N11   triple    1.154  0.020  1.154
 1LG  C8   C3    single    1.495  0.020  1.495
 1LG  C8   C12   single    1.529  0.020  1.529
 1LG  C8   H81   single    0.970  0.020  1.090
 1LG  C8   H82   single    0.970  0.020  1.090
 1LG  C13  N10   single    1.360  0.020  1.360
 1LG  C13  C14   single    1.490  0.020  1.490
 1LG  C13  O15   double    1.212  0.020  1.212
 1LG  C17  C14   aromatic  1.393  0.020  1.393
 1LG  C17  C19   aromatic  1.385  0.020  1.385
 1LG  C17  CL20  single    1.716  0.020  1.716
 1LG  C22  C18   aromatic  1.391  0.020  1.391
 1LG  C22  C19   aromatic  1.384  0.020  1.384
 1LG  C22  CL26  single    1.715  0.020  1.715
 1LG  C28  N23   single    1.458  0.020  1.458
 1LG  C28  C30   single    1.518  0.020  1.518
 1LG  C28  H281  single    0.970  0.020  1.090
 1LG  C28  H282  single    0.970  0.020  1.090
 1LG  C1   C2    aromatic  1.433  0.020  1.433
 1LG  C1   C3    aromatic  1.355  0.020  1.355
 1LG  C3   S7    aromatic  1.733  0.020  1.733
 1LG  C9   C12   single    1.525  0.020  1.525
 1LG  C9   H91   single    0.970  0.020  1.090
 1LG  C9   H92   single    0.970  0.020  1.090
 1LG  N10  H10   single    0.860  0.020  1.020
 1LG  C12  H121  single    0.970  0.020  1.090
 1LG  C12  H122  single    0.970  0.020  1.090
 1LG  C14  C16   aromatic  1.389  0.020  1.389
 1LG  C16  C18   aromatic  1.386  0.020  1.386
 1LG  C16  H16   single    0.930  0.020  1.080
 1LG  C18  S21   single    1.789  0.020  1.789
 1LG  C19  H19   single    0.930  0.020  1.080
 1LG  S21  N23   single    1.621  0.020  1.621
 1LG  S21  O24   double    1.450  0.020  1.450
 1LG  S21  O25   double    1.454  0.020  1.454
 1LG  N23  C27   single    1.458  0.020  1.458
 1LG  C27  C29   single    1.518  0.020  1.518
 1LG  C27  H271  single    0.970  0.020  1.090
 1LG  C27  H272  single    0.970  0.020  1.090
 1LG  C29  O31   single    1.409  0.020  1.409
 1LG  C29  H291  single    0.970  0.020  1.090
 1LG  C29  H292  single    0.970  0.020  1.090
 1LG  C30  O31   single    1.410  0.020  1.410
 1LG  C30  H301  single    0.970  0.020  1.090
 1LG  C30  H302  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
 1LG  H42   C4   H41   106.12  3.000
 1LG  H42   C4   C9    110.16  3.000
 1LG  H41   C4   C9    110.22  3.000
 1LG  H42   C4   C1    109.28  3.000
 1LG  H41   C4   C1    110.20  3.000
 1LG  C9    C4   C1    110.76  3.000
 1LG  N10   C5   S7    123.58  3.000
 1LG  N10   C5   C2    125.22  3.000
 1LG  S7    C5   C2    111.20  3.000
 1LG  N11   C6   C2    180.00  3.000
 1LG  H82   C8   H81   106.31  3.000
 1LG  H82   C8   C12   110.12  3.000
 1LG  H81   C8   C12   110.23  3.000
 1LG  H82   C8   C3    110.72  3.000
 1LG  H81   C8   C3    109.94  3.000
 1LG  C12   C8   C3    109.47  3.000
 1LG  O15   C13  C14   123.38  3.000
 1LG  O15   C13  N10   122.24  3.000
 1LG  C14   C13  N10   114.37  3.000
 1LG  CL20  C17  C19   117.93  3.000
 1LG  CL20  C17  C14   121.27  3.000
 1LG  C19   C17  C14   120.76  3.000
 1LG  CL26  C22  C19   117.85  3.000
 1LG  CL26  C22  C18   121.66  3.000
 1LG  C19   C22  C18   120.49  3.000
 1LG  H282  C28  H281  108.16  3.000
 1LG  H282  C28  C30   109.72  3.000
 1LG  H281  C28  C30   110.14  3.000
 1LG  H282  C28  N23   110.72  3.000
 1LG  H281  C28  N23   109.85  3.000
 1LG  C30   C28  N23   108.25  3.000
 1LG  C3    C1   C2    111.68  3.000
 1LG  C3    C1   C4    122.89  3.000
 1LG  C2    C1   C4    125.43  3.000
 1LG  C1    C2   C6    124.36  3.000
 1LG  C1    C2   C5    113.10  3.000
 1LG  C6    C2   C5    122.53  3.000
 1LG  S7    C3   C1    112.40  3.000
 1LG  S7    C3   C8    122.23  3.000
 1LG  C1    C3   C8    125.36  3.000
 1LG  C3    S7   C5     91.62  3.000
 1LG  H92   C9   H91   106.73  3.000
 1LG  H92   C9   C12   110.31  3.000
 1LG  H91   C9   C12   109.39  3.000
 1LG  H92   C9   C4    109.44  3.000
 1LG  H91   C9   C4    109.40  3.000
 1LG  C12   C9   C4    111.46  3.000
 1LG  H10   N10  C13   118.75  3.000
 1LG  H10   N10  C5    117.00  3.000
 1LG  C13   N10  C5    124.03  3.000
 1LG  H122  C12  H121  106.75  3.000
 1LG  H122  C12  C9    109.45  3.000
 1LG  H121  C12  C9    110.47  3.000
 1LG  H122  C12  C8    109.31  3.000
 1LG  H121  C12  C8    109.32  3.000
 1LG  C9    C12  C8    111.43  3.000
 1LG  C16   C14  C17   118.55  3.000
 1LG  C16   C14  C13   119.32  3.000
 1LG  C17   C14  C13   122.07  3.000
 1LG  H16   C16  C18   119.08  3.000
 1LG  H16   C16  C14   119.44  3.000
 1LG  C18   C16  C14   121.46  3.000
 1LG  S21   C18  C16   118.26  3.000
 1LG  S21   C18  C22   122.77  3.000
 1LG  C16   C18  C22   118.96  3.000
 1LG  H19   C19  C22   120.01  3.000
 1LG  H19   C19  C17   120.22  3.000
 1LG  C22   C19  C17   119.77  3.000
 1LG  O25   S21  O24   119.18  3.000
 1LG  O25   S21  N23   109.13  3.000
 1LG  O24   S21  N23   108.53  3.000
 1LG  O25   S21  C18   104.77  3.000
 1LG  O24   S21  C18   109.31  3.000
 1LG  N23   S21  C18   105.00  3.000
 1LG  C27   N23  S21   120.20  3.000
 1LG  C27   N23  C28   114.81  3.000
 1LG  S21   N23  C28   124.83  3.000
 1LG  H272  C27  H271  107.74  3.000
 1LG  H272  C27  C29   110.87  3.000
 1LG  H271  C27  C29   109.01  3.000
 1LG  H272  C27  N23   109.46  3.000
 1LG  H271  C27  N23   111.00  3.000
 1LG  C29   C27  N23   108.76  3.000
 1LG  H292  C29  H291  108.19  3.000
 1LG  H292  C29  O31   110.82  3.000
 1LG  H291  C29  O31   107.57  3.000
 1LG  H292  C29  C27   109.07  3.000
 1LG  H291  C29  C27   109.63  3.000
 1LG  O31   C29  C27   111.49  3.000
 1LG  H302  C30  H301  108.16  3.000
 1LG  H302  C30  O31   110.72  3.000
 1LG  H301  C30  O31   107.43  3.000
 1LG  H302  C30  C28   109.52  3.000
 1LG  H301  C30  C28   109.50  3.000
 1LG  O31   C30  C28   111.44  3.000
 1LG  C30   O31  C29   111.69  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
 1LG  CONST_01  C3    C1   C2   C5     0.00   0.0  0
 1LG  CONST_02  C1    C3   S7   C5     0.00   0.0  0
 1LG  CONST_03  C18   C16  C14  C17    0.00   0.0  0
 1LG  CONST_04  C18   C22  C19  C17    0.00   0.0  0
 1LG  CONST_05  C14   C16  C18  C22    0.00   0.0  0
 1LG  CONST_06  C14   C17  C19  C22    0.00   0.0  0
 1LG  CONST_07  S7    C5   C2   C1     0.00   0.0  0
 1LG  CONST_08  C3    S7   C5   C2     0.00   0.0  0
 1LG  CONST_09  S7    C3   C1   C2     0.00   0.0  0
 1LG  CONST_10  C19   C17  C14  C16    0.00   0.0  0
 1LG  CONST_11  C19   C22  C18  C16    0.00   0.0  0
 1LG  CONST_12  C6    C2   C1   C4     0.00   0.0  0
 1LG  CONST_13  S7    C5   C2   C6   180.00   0.0  0
 1LG  CONST_14  C3    C1   C2   C6   180.00   0.0  0
 1LG  CONST_15  C19   C17  C14  C13  180.00   0.0  0
 1LG  CONST_16  C18   C16  C14  C13  180.00   0.0  0
 1LG  CONST_17  CL26  C22  C19  C17  180.00   0.0  0
 1LG  CONST_18  CL20  C17  C19  C22  180.00   0.0  0
 1LG  CONST_19  N10   C5   C2   C1   180.00   0.0  0
 1LG  CONST_20  N10   C5   S7   C3   180.00   0.0  0
 1LG  CONST_21  S21   C18  C16  C14  180.00   0.0  0
 1LG  CONST_22  CL20  C17  C14  C16  180.00   0.0  0
 1LG  CONST_23  CL26  C22  C18  C16  180.00   0.0  0
 1LG  CONST_24  S21   C18  C22  C19  180.00   0.0  0
 1LG  CONST_25  H16   C16  C14  C17  180.00   0.0  0
 1LG  CONST_26  H19   C19  C17  C14  180.00   0.0  0
 1LG  CONST_27  C14   C13  N10  C5   180.00   0.0  0
 1LG  CONST_28  C2    C5   N10  C13  180.00   0.0  0
 1LG  CONST_29  S7    C5   N10  C13    0.00   0.0  0
 1LG  CONST_30  H10   N10  C5   C2     0.00   0.0  0
 1LG  CONST_31  O15   C13  N10  C5     0.00   0.0  0
 1LG  Var_01    C8    C12  C9   C4   -63.10  30.0  1
 1LG  Var_02    C29   C27  N23  C28   52.65  30.0  1
 1LG  Var_03    C12   C9   C4   C1    44.95  30.0  1
 1LG  Var_04    C12   C8   C3   C1   -15.49  30.0  1
 1LG  Var_05    C9    C4   C1   C2   165.38  30.0  1
 1LG  Var_06    C9    C12  C8   C3    45.65  30.0  1
 1LG  Var_07    O31   C30  C28  N23   55.12  30.0  1
 1LG  Var_08    O31   C29  C27  N23  -53.98  30.0  1
 1LG  Var_09    C30   C28  N23  C27  -53.08  30.0  1
 1LG  Var_10    N23   S21  C18  C22  -64.40  30.0  2
 1LG  Var_11    C18   S21  N23  C28  113.15  30.0  2
 1LG  Var_12    N10   C13  C14  C17  133.75  30.0  2

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
 1LG  plan-1  C13   0.020
 1LG  plan-1  C17   0.020
 1LG  plan-1  C22   0.020
 1LG  plan-1  C14   0.020
 1LG  plan-1  C16   0.020
 1LG  plan-1  C18   0.020
 1LG  plan-1  C19   0.020
 1LG  plan-1  S21   0.020
 1LG  plan-1  CL26  0.020
 1LG  plan-1  H16   0.020
 1LG  plan-1  H19   0.020
 1LG  plan-1  CL20  0.020
 1LG  plan-2  C4    0.020
 1LG  plan-2  C5    0.020
 1LG  plan-2  C6    0.020
 1LG  plan-2  C8    0.020
 1LG  plan-2  C1    0.020
 1LG  plan-2  C2    0.020
 1LG  plan-2  C3    0.020
 1LG  plan-2  S7    0.020
 1LG  plan-2  N10   0.020
 1LG  plan-2  N11   0.020
 1LG  plan-3  C5    0.020
 1LG  plan-3  C13   0.020
 1LG  plan-3  N10   0.020
 1LG  plan-3  C14   0.020
 1LG  plan-3  O15   0.020
 1LG  plan-3  H10   0.020

