# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 23:43:54 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: N-(4-methylbenzyl)thiophene-2,5-disulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(CN[S](=O)(=O)c2sc(cc2)[S](N)(=O)=O)cc1
#
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
 AL5  AL5  N-(4-methylbenzyl)thiophene-2,5-disulfonamide  ligand  35  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AL5
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
 AL5  C3    C  CR5   0  -0.434   0.2171  -0.3456  -2.9076
 AL5  C9    C  CH2   0  -0.358  -0.0945   0.7804   1.8739
 AL5  C10   C  CR6   0   0.062   0.5274   0.4446   3.1994
 AL5  C11   C  CR16  0  -0.280   1.6980  -0.3001   3.2639
 AL5  C12   C  CR16  0  -0.286   2.2590  -0.6335   4.4901
 AL5  C13   C  CR6   0   0.089   1.6634  -0.2344   5.6827
 AL5  C14   C  CR16  0  -0.285   0.4848   0.5092   5.6104
 AL5  C15   C  CR16  0  -0.261  -0.0761   0.8446   4.3890
 AL5  C16   C  CH3   0  -0.720   2.2816  -0.5689   7.0085
 AL5  O2A   O  OS    0  -0.653   1.9672   1.2890  -3.9316
 AL5  O1A   O  OS    0  -0.632   2.0216  -1.1427  -4.5600
 AL5  N21   N  NC2   0  -0.880   0.1649   0.4488  -5.4106
 AL5  S1    S  S     0   1.371   1.2663   0.0594  -4.2550
 AL5  C4    C  CR15  0  -0.132  -0.1473  -1.6028  -2.5223
 AL5  C5    C  CR15  0  -0.137  -1.0207  -1.5739  -1.4122
 AL5  C6    C  CR5   0  -0.430  -1.2755  -0.2960  -1.0077
 AL5  S2    S  S2    0   0.391  -0.4761   0.8886  -1.9478
 AL5  S7    S  S     0   1.390  -2.2415   0.1965   0.3796
 AL5  O3B   O  OS    0  -0.632  -3.3512  -0.7278   0.4855
 AL5  O4B   O  OS    0  -0.648  -2.4493   1.6235   0.2165
 AL5  N8    N  NC1   0  -0.716  -1.3137  -0.0166   1.7089
 AL5  H91   H  HCH2  0   0.283  -0.3691   1.8342   1.8380
 AL5  H92   H  HCH2  0   0.260   0.6258   0.5943   1.0706
 AL5  H11   H  HCR6  0   0.253   2.1795  -0.6248   2.3488
 AL5  H12   H  HCR6  0   0.249   3.1712  -1.2180   4.5149
 AL5  H14   H  HCR6  0   0.250  -0.0014   0.8285   6.5247
 AL5  H15   H  HCR6  0   0.253  -0.9919   1.4235   4.3608
 AL5  H161  H  HCH3  0   0.250   2.9497   0.2291   7.3393
 AL5  H162  H  HCH3  0   0.244   1.5248  -0.6972   7.7821
 AL5  H163  H  HCH3  0   0.244   2.8714  -1.4836   6.9570
 AL5  HNL1  H  HNC2  0   0.428   0.5607   1.0528  -6.1251
 AL5  HNL2  H  HNC2  0   0.422  -0.2807  -0.3606  -5.8297
 AL5  H4    H  HCR5  0   0.310   0.1850  -2.5081  -3.0084
 AL5  H5    H  HCR5  0   0.311  -1.4312  -2.4553  -0.9414
 AL5  HN8   H  HNC1  0   0.423  -1.2117  -0.9967   1.9534

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
 AL5  C3   S1    single    1.755  0.020  1.755
 AL5  C3   C4    aromatic  1.364  0.020  1.364
 AL5  C3   S2    aromatic  1.710  0.020  1.710
 AL5  C9   C10   single    1.502  0.020  1.502
 AL5  C9   N8    single    1.466  0.020  1.466
 AL5  C9   H91   single    0.970  0.020  1.090
 AL5  C9   H92   single    0.970  0.020  1.090
 AL5  C10  C11   aromatic  1.389  0.020  1.389
 AL5  C10  C15   aromatic  1.393  0.020  1.393
 AL5  C11  C12   aromatic  1.389  0.020  1.389
 AL5  C11  H11   single    0.930  0.020  1.080
 AL5  C12  C13   aromatic  1.392  0.020  1.392
 AL5  C12  H12   single    0.930  0.020  1.080
 AL5  C13  C14   aromatic  1.395  0.020  1.395
 AL5  C13  C16   single    1.501  0.020  1.501
 AL5  C14  C15   aromatic  1.385  0.020  1.385
 AL5  C14  H14   single    0.930  0.020  1.080
 AL5  C15  H15   single    0.930  0.020  1.080
 AL5  C16  H161  single    0.970  0.020  1.090
 AL5  C16  H162  single    0.970  0.020  1.090
 AL5  C16  H163  single    0.970  0.020  1.090
 AL5  O2A  S1    double    1.452  0.020  1.452
 AL5  O1A  S1    double    1.452  0.020  1.452
 AL5  N21  S1    single    1.643  0.020  1.643
 AL5  N21  HNL1  single    0.890  0.020  1.040
 AL5  N21  HNL2  single    0.890  0.020  1.040
 AL5  C4   C5    aromatic  1.413  0.020  1.413
 AL5  C4   H4    single    0.930  0.020  1.080
 AL5  C5   C6    aromatic  1.364  0.020  1.364
 AL5  C5   H5    single    0.930  0.020  1.080
 AL5  C6   S2    aromatic  1.711  0.020  1.711
 AL5  C6   S7    single    1.761  0.020  1.761
 AL5  S7   O3B   double    1.448  0.020  1.448
 AL5  S7   O4B   double    1.451  0.020  1.451
 AL5  S7   N8    single    1.635  0.020  1.635
 AL5  N8   HN8   single    0.890  0.020  1.040

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
 AL5  S2    C3   C4    113.46  3.000
 AL5  S2    C3   S1    120.44  3.000
 AL5  C4    C3   S1    126.09  3.000
 AL5  H92   C9   H91   107.82  3.000
 AL5  H92   C9   N8    111.85  3.000
 AL5  H91   C9   N8    108.21  3.000
 AL5  H92   C9   C10   109.70  3.000
 AL5  H91   C9   C10   110.46  3.000
 AL5  N8    C9   C10   108.79  3.000
 AL5  C15   C10  C11   118.66  3.000
 AL5  C15   C10  C9    120.67  3.000
 AL5  C11   C10  C9    120.65  3.000
 AL5  H11   C11  C12   119.60  3.000
 AL5  H11   C11  C10   119.73  3.000
 AL5  C12   C11  C10   120.67  3.000
 AL5  H12   C12  C13   119.69  3.000
 AL5  H12   C12  C11   119.32  3.000
 AL5  C13   C12  C11   120.99  3.000
 AL5  C16   C13  C14   120.83  3.000
 AL5  C16   C13  C12   121.13  3.000
 AL5  C14   C13  C12   118.03  3.000
 AL5  H14   C14  C15   119.40  3.000
 AL5  H14   C14  C13   119.49  3.000
 AL5  C15   C14  C13   121.11  3.000
 AL5  H15   C15  C14   119.63  3.000
 AL5  H15   C15  C10   119.83  3.000
 AL5  C14   C15  C10   120.54  3.000
 AL5  H163  C16  H162  108.10  3.000
 AL5  H163  C16  H161  107.26  3.000
 AL5  H162  C16  H161  107.21  3.000
 AL5  H163  C16  C13   111.61  3.000
 AL5  H162  C16  C13   111.55  3.000
 AL5  H161  C16  C13   110.90  3.000
 AL5  HNL2  N21  HNL1  110.78  3.000
 AL5  HNL2  N21  S1    113.32  3.000
 AL5  HNL1  N21  S1    111.99  3.000
 AL5  N21   S1   O1A   113.40  3.000
 AL5  N21   S1   O2A   106.23  3.000
 AL5  O1A   S1   O2A   119.79  3.000
 AL5  N21   S1   C3    101.18  3.000
 AL5  O1A   S1   C3    106.33  3.000
 AL5  O2A   S1   C3    108.24  3.000
 AL5  H4    C4   C5    124.13  3.000
 AL5  H4    C4   C3    124.27  3.000
 AL5  C5    C4   C3    111.60  3.000
 AL5  H5    C5   C6    124.33  3.000
 AL5  H5    C5   C4    124.10  3.000
 AL5  C6    C5   C4    111.57  3.000
 AL5  S7    C6   S2    119.71  3.000
 AL5  S7    C6   C5    126.73  3.000
 AL5  S2    C6   C5    113.48  3.000
 AL5  C6    S2   C3     89.89  3.000
 AL5  N8    S7   O4B   107.51  3.000
 AL5  N8    S7   O3B   106.99  3.000
 AL5  O4B   S7   O3B   121.74  3.000
 AL5  N8    S7   C6    107.02  3.000
 AL5  O4B   S7   C6    105.37  3.000
 AL5  O3B   S7   C6    107.43  3.000
 AL5  HN8   N8   S7    112.25  3.000
 AL5  HN8   N8   C9    114.47  3.000
 AL5  S7    N8   C9    119.51  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
 AL5  CONST_01  C6    C5   C4   C3      0.00   0.0  0
 AL5  CONST_02  C5    C6   S2   C3      0.00   0.0  0
 AL5  CONST_03  C13   C12  C11  C10     0.00   0.0  0
 AL5  CONST_04  C13   C14  C15  C10     0.00   0.0  0
 AL5  CONST_05  C14   C15  C10  C11     0.00   0.0  0
 AL5  CONST_06  C14   C13  C12  C11     0.00   0.0  0
 AL5  CONST_07  C15   C10  C11  C12     0.00   0.0  0
 AL5  CONST_08  C15   C14  C13  C12     0.00   0.0  0
 AL5  CONST_09  C6    S2   C3   C4      0.00   0.0  0
 AL5  CONST_10  S2    C6   C5   C4      0.00   0.0  0
 AL5  CONST_11  S2    C3   C4   C5      0.00   0.0  0
 AL5  CONST_12  S7    C6   S2   C3    180.00   0.0  0
 AL5  CONST_13  C12   C11  C10  C9    180.00   0.0  0
 AL5  CONST_14  C14   C15  C10  C9    180.00   0.0  0
 AL5  CONST_15  C16   C13  C12  C11   180.00   0.0  0
 AL5  CONST_16  C16   C13  C14  C15   180.00   0.0  0
 AL5  CONST_17  C5    C4   C3   S1    180.00   0.0  0
 AL5  CONST_18  C6    S2   C3   S1    180.00   0.0  0
 AL5  CONST_19  S7    C6   C5   C4    180.00   0.0  0
 AL5  CONST_20  H5    C5   C4   C3    180.00   0.0  0
 AL5  CONST_21  H12   C12  C11  C10   180.00   0.0  0
 AL5  CONST_22  H14   C14  C15  C10   180.00   0.0  0
 AL5  CONST_23  H15   C15  C10  C11   180.00   0.0  0
 AL5  CONST_24  H11   C11  C12  C13   180.00   0.0  0
 AL5  CONST_25  H4    C4   C5   C6    180.00   0.0  0
 AL5  Var_01    N8    C9   C10  C11   107.91  30.0  2
 AL5  Var_02    C4    C3   S1   O2A  -149.61  30.0  1
 AL5  Var_03    O3B   S7   C6   C5    -36.82  30.0  2
 AL5  Var_04    H161  C16  C13  C12    91.64  30.0  2
 AL5  Var_05    C6    S7   N8   C9     64.38  30.0  1
 AL5  Var_06    S7    N8   C9   C10   177.08  30.0  3
 AL5  Var_07    HNL1  N21  S1   C3    157.02  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
 AL5  plan-1  C3   0.020
 AL5  plan-1  S1   0.020
 AL5  plan-1  C4   0.020
 AL5  plan-1  C5   0.020
 AL5  plan-1  C6   0.020
 AL5  plan-1  S2   0.020
 AL5  plan-1  S7   0.020
 AL5  plan-1  H4   0.020
 AL5  plan-1  H5   0.020
 AL5  plan-2  C9   0.020
 AL5  plan-2  C10  0.020
 AL5  plan-2  C11  0.020
 AL5  plan-2  C12  0.020
 AL5  plan-2  C13  0.020
 AL5  plan-2  C14  0.020
 AL5  plan-2  C15  0.020
 AL5  plan-2  C16  0.020
 AL5  plan-2  H11  0.020
 AL5  plan-2  H12  0.020
 AL5  plan-2  H14  0.020
 AL5  plan-2  H15  0.020

