# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 05:48:32 2021
#   Inital geometry file: a 99 line input string
#   Ligand name: ~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c2cc(Cl)ccc2sc1[S](=O)(=O)Nc3cccc(CN)c3
#
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
 LTK  LTK  ~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide  ligand  38  23  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LTK
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
 LTK  C13  C   CR16  0  -0.241  -30.3776   8.0129  -11.6256
 LTK  C15  C   CR6   0   0.080  -29.9167  10.3778  -11.8321
 LTK  C17  C   CH2   0  -0.333  -28.9303  11.4981  -12.0495
 LTK  C01  C   CR16  0  -0.278  -33.1259   6.3272  -15.7480
 LTK  C02  C   CR6   0  -0.032  -33.6006   5.0805  -16.0844
 LTK  C03  C   CR16  0  -0.218  -34.7598   4.5467  -15.5080
 LTK  C04  C   CR16  0  -0.276  -35.4640   5.2740  -14.5727
 LTK  C05  C   CR56  0  -0.206  -34.9918   6.5359  -14.2191
 LTK  C06  C   CR56  0   0.182  -33.8321   7.0725  -14.7968
 LTK  C07  C   CR5   0   0.276  -33.5090   8.3858  -14.3005
 LTK  C08  C   CR5   0  -0.563  -34.4436   8.7803  -13.3948
 LTK  C11  C   CR6   0   0.261  -32.1432   9.6030  -11.3354
 LTK  C12  C   CR16  0  -0.279  -31.7129   8.2818  -11.3691
 LTK  C14  C   CR16  0  -0.298  -29.4907   9.0525  -11.8670
 LTK  C16  C   CR16  0  -0.281  -31.2536  10.6452  -11.5586
 LTK  N10  N   NC1   0  -0.789  -33.5126   9.9000  -11.0846
 LTK  N18  N   NH2   0  -0.793  -29.5512  12.6706  -12.6366
 LTK  O19  O   OS    0  -0.624  -33.9039  11.3275  -13.1142
 LTK  O20  O   OS    0  -0.646  -35.8374  10.3006  -11.8616
 LTK  S09  S   S     0   1.357  -34.4877  10.2181  -12.3900
 LTK  S21  S   S2    0   0.289  -35.7072   7.6248  -13.0870
 LTK  H1   H   HCR6  0   0.261  -30.0318   6.9879  -11.6564
 LTK  H2   H   HCH2  0   0.245  -28.5205  11.7892  -11.0777
 LTK  H3   H   HCH2  0   0.217  -28.0806  11.1066  -12.6248
 LTK  H4   H   HCH3  0   0.267  -32.3719   9.2948  -15.8499
 LTK  H5   H   HCH3  0   0.271  -32.1375  10.0617  -14.2804
 LTK  H6   H   HCH3  0   0.259  -31.4121   8.4958  -14.6136
 LTK  H7   H   HCR6  0   0.286  -32.2299   6.7209  -16.2096
 LTK  H8   H   HCR6  0   0.291  -35.1024   3.5622  -15.7949
 LTK  H10  H   HCR6  0   0.286  -36.3596   4.8645  -14.1254
 LTK  H11  H   HCR6  0   0.266  -32.4175   7.4748  -11.2076
 LTK  H12  H   HCR6  0   0.252  -28.4533   8.8300  -12.0874
 LTK  H13  H   HCR6  0   0.258  -31.5986  11.6693  -11.5230
 LTK  H14  H   HNC1  0   0.421  -33.9683   9.2576  -10.4426
 LTK  H15  H   HNH2  0   0.356  -28.8843  13.4308  -12.6514
 LTK  H16  H   HNH2  0   0.344  -29.7874  12.4846  -13.6032
 LTK  CL1  CL  CL    0  -0.118  -32.7461   4.1325  -17.2552
 LTK  C22  C   CH3   0  -0.749  -32.2978   9.1113  -14.7765

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
 LTK  C13  C12  aromatic  1.386  0.020  1.386
 LTK  C13  C14  aromatic  1.388  0.020  1.388
 LTK  C15  C17  single    1.508  0.020  1.508
 LTK  C15  C14  aromatic  1.392  0.020  1.392
 LTK  C15  C16  aromatic  1.391  0.020  1.391
 LTK  C17  N18  single    1.451  0.020  1.451
 LTK  C22  C07  single    1.490  0.020  1.490
 LTK  C01  C02  aromatic  1.376  0.020  1.376
 LTK  C01  C06  aromatic  1.400  0.020  1.400
 LTK  C02  C03  aromatic  1.400  0.020  1.400
 LTK  C02  CL1  single    1.732  0.020  1.732
 LTK  C03  C04  aromatic  1.378  0.020  1.378
 LTK  C04  C05  aromatic  1.393  0.020  1.393
 LTK  C05  C06  aromatic  1.402  0.020  1.402
 LTK  C05  S21  aromatic  1.726  0.020  1.726
 LTK  C06  C07  aromatic  1.441  0.020  1.441
 LTK  C07  C08  aromatic  1.360  0.020  1.360
 LTK  C08  S09  single    1.755  0.020  1.755
 LTK  C08  S21  aromatic  1.740  0.020  1.740
 LTK  C11  C12  aromatic  1.390  0.020  1.390
 LTK  C11  C16  aromatic  1.388  0.020  1.388
 LTK  C11  N10  single    1.424  0.020  1.424
 LTK  N10  S09  single    1.660  0.020  1.660
 LTK  O19  S09  double    1.448  0.020  1.448
 LTK  O20  S09  double    1.452  0.020  1.452
 LTK  C13  H1   single    0.930  0.020  1.080
 LTK  C17  H2   single    0.970  0.020  1.090
 LTK  C17  H3   single    0.970  0.020  1.090
 LTK  C22  H4   single    0.970  0.020  1.090
 LTK  C22  H5   single    0.970  0.020  1.090
 LTK  C22  H6   single    0.970  0.020  1.090
 LTK  C01  H7   single    0.930  0.020  1.080
 LTK  C03  H8   single    0.930  0.020  1.080
 LTK  C04  H10  single    0.930  0.020  1.080
 LTK  C12  H11  single    0.930  0.020  1.080
 LTK  C14  H12  single    0.930  0.020  1.080
 LTK  C16  H13  single    0.930  0.020  1.080
 LTK  N10  H14  single    0.890  0.020  1.040
 LTK  N18  H15  single    0.890  0.020  1.040
 LTK  N18  H16  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
 LTK  H1   C13  C14  120.03  3.000
 LTK  H1   C13  C12  119.79  3.000
 LTK  C14  C13  C12  120.17  3.000
 LTK  C16  C15  C14  118.82  3.000
 LTK  C16  C15  C17  120.95  3.000
 LTK  C14  C15  C17  120.21  3.000
 LTK  H3   C17  H2   105.68  3.000
 LTK  H3   C17  N18  114.03  3.000
 LTK  H2   C17  N18  107.74  3.000
 LTK  H3   C17  C15  108.46  3.000
 LTK  H2   C17  C15  108.33  3.000
 LTK  N18  C17  C15  112.25  3.000
 LTK  H7   C01  C06  120.93  3.000
 LTK  H7   C01  C02  120.74  3.000
 LTK  C06  C01  C02  118.33  3.000
 LTK  CL1  C02  C03  118.56  3.000
 LTK  CL1  C02  C01  119.41  3.000
 LTK  C03  C02  C01  122.03  3.000
 LTK  H8   C03  C04  119.91  3.000
 LTK  H8   C03  C02  120.02  3.000
 LTK  C04  C03  C02  120.08  3.000
 LTK  H10  C04  C05  121.25  3.000
 LTK  H10  C04  C03  120.26  3.000
 LTK  C05  C04  C03  118.49  3.000
 LTK  S21  C05  C06  111.81  3.000
 LTK  S21  C05  C04  126.69  3.000
 LTK  C06  C05  C04  121.50  3.000
 LTK  C07  C06  C05  113.10  3.000
 LTK  C07  C06  C01  127.33  3.000
 LTK  C05  C06  C01  119.57  3.000
 LTK  C08  C07  C06  109.86  3.000
 LTK  C08  C07  C22  129.07  3.000
 LTK  C06  C07  C22  121.07  3.000
 LTK  S21  C08  S09  115.13  3.000
 LTK  S21  C08  C07  115.11  3.000
 LTK  S09  C08  C07  129.52  3.000
 LTK  N10  C11  C16  119.22  3.000
 LTK  N10  C11  C12  120.02  3.000
 LTK  C16  C11  C12  120.75  3.000
 LTK  H11  C12  C11  120.21  3.000
 LTK  H11  C12  C13  120.64  3.000
 LTK  C11  C12  C13  119.15  3.000
 LTK  H12  C14  C15  119.56  3.000
 LTK  H12  C14  C13  119.56  3.000
 LTK  C15  C14  C13  120.88  3.000
 LTK  H13  C16  C11  120.08  3.000
 LTK  H13  C16  C15  119.69  3.000
 LTK  C11  C16  C15  120.22  3.000
 LTK  H14  N10  S09  110.77  3.000
 LTK  H14  N10  C11  114.26  3.000
 LTK  S09  N10  C11  117.80  3.000
 LTK  H16  N18  H15  106.15  3.000
 LTK  H16  N18  C17  109.74  3.000
 LTK  H15  N18  C17  109.34  3.000
 LTK  O20  S09  O19  120.89  3.000
 LTK  O20  S09  N10  105.70  3.000
 LTK  O19  S09  N10  107.66  3.000
 LTK  O20  S09  C08  106.16  3.000
 LTK  O19  S09  C08  109.35  3.000
 LTK  N10  S09  C08  106.17  3.000
 LTK  C08  S21  C05   90.11  3.000
 LTK  H6   C22  H5   107.84  3.000
 LTK  H6   C22  H4   107.27  3.000
 LTK  H5   C22  H4   108.22  3.000
 LTK  H6   C22  C07  109.74  3.000
 LTK  H5   C22  C07  113.63  3.000
 LTK  H4   C22  C07  109.93  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
 LTK  CONST_01  C16  C11  C12  C13    0.00   0.0  0
 LTK  CONST_02  C16  C15  C14  C13    0.00   0.0  0
 LTK  CONST_03  C12  C13  C14  C15    0.00   0.0  0
 LTK  CONST_04  C12  C11  C16  C15    0.00   0.0  0
 LTK  CONST_05  C04  C03  C02  C01    0.00   0.0  0
 LTK  CONST_06  C04  C05  C06  C01    0.00   0.0  0
 LTK  CONST_07  S21  C05  C06  C01  180.00   0.0  0
 LTK  CONST_08  C08  C07  C06  C01  180.00   0.0  0
 LTK  CONST_09  C05  C06  C01  C02    0.00   0.0  0
 LTK  CONST_10  C07  C06  C01  C02  180.00   0.0  0
 LTK  CONST_11  C05  C04  C03  C02    0.00   0.0  0
 LTK  CONST_12  C06  C01  C02  C03    0.00   0.0  0
 LTK  CONST_13  C06  C05  C04  C03    0.00   0.0  0
 LTK  CONST_14  S21  C05  C04  C03  180.00   0.0  0
 LTK  CONST_15  C07  C06  C05  C04  180.00   0.0  0
 LTK  CONST_16  C08  S21  C05  C04  180.00   0.0  0
 LTK  CONST_17  C08  C07  C06  C05    0.00   0.0  0
 LTK  CONST_18  C07  C08  S21  C05    0.00   0.0  0
 LTK  CONST_19  C08  S21  C05  C06    0.00   0.0  0
 LTK  CONST_20  S21  C08  C07  C06    0.00   0.0  0
 LTK  CONST_21  S21  C05  C06  C07    0.00   0.0  0
 LTK  CONST_22  C14  C13  C12  C11    0.00   0.0  0
 LTK  CONST_23  C14  C15  C16  C11    0.00   0.0  0
 LTK  CONST_24  N10  C11  C12  C13  180.00   0.0  0
 LTK  CONST_25  C17  C15  C14  C13  180.00   0.0  0
 LTK  CONST_26  N10  C11  C16  C15  180.00   0.0  0
 LTK  CONST_27  C11  C16  C15  C17  180.00   0.0  0
 LTK  CONST_28  C01  C06  C07  C22    0.00   0.0  0
 LTK  CONST_29  C05  C06  C07  C22  180.00   0.0  0
 LTK  CONST_30  S21  C08  C07  C22  180.00   0.0  0
 LTK  CONST_31  CL1  C02  C03  C04  180.00   0.0  0
 LTK  CONST_32  S09  C08  S21  C05  180.00   0.0  0
 LTK  CONST_33  CL1  C02  C01  C06  180.00   0.0  0
 LTK  CONST_34  S09  C08  C07  C06  180.00   0.0  0
 LTK  CONST_35  H1   C13  C14  C15  180.00   0.0  0
 LTK  CONST_36  H8   C03  C02  C01  180.00   0.0  0
 LTK  CONST_37  H10  C04  C03  C02  180.00   0.0  0
 LTK  CONST_38  H7   C01  C02  C03  180.00   0.0  0
 LTK  CONST_39  H12  C14  C13  C12  180.00   0.0  0
 LTK  CONST_40  H13  C16  C11  C12  180.00   0.0  0
 LTK  CONST_41  H11  C12  C13  C14  180.00   0.0  0
 LTK  Var_01    N10  S09  C08  C07  -81.25  30.0  2
 LTK  Var_02    C11  N10  S09  C08   59.91  30.0  1
 LTK  Var_03    N18  C17  C15  C14  150.97  30.0  2
 LTK  Var_04    H4   C22  C07  C06   62.12  30.0  2
 LTK  Var_05    H15  N18  C17  C15  172.66  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
 LTK  plan-1  C13  0.020
 LTK  plan-1  C15  0.020
 LTK  plan-1  C17  0.020
 LTK  plan-1  C11  0.020
 LTK  plan-1  C12  0.020
 LTK  plan-1  C14  0.020
 LTK  plan-1  C16  0.020
 LTK  plan-1  N10  0.020
 LTK  plan-1  H1   0.020
 LTK  plan-1  H11  0.020
 LTK  plan-1  H12  0.020
 LTK  plan-1  H13  0.020
 LTK  plan-2  C01  0.020
 LTK  plan-2  C02  0.020
 LTK  plan-2  C03  0.020
 LTK  plan-2  C04  0.020
 LTK  plan-2  C05  0.020
 LTK  plan-2  C06  0.020
 LTK  plan-2  C07  0.020
 LTK  plan-2  C08  0.020
 LTK  plan-2  S09  0.020
 LTK  plan-2  S21  0.020
 LTK  plan-2  H7   0.020
 LTK  plan-2  H8   0.020
 LTK  plan-2  H10  0.020
 LTK  plan-2  CL1  0.020
 LTK  plan-2  C22  0.020
 LTK  plan-3  C11  0.020
 LTK  plan-3  N10  0.020
 LTK  plan-3  S09  0.020
 LTK  plan-3  H14  0.020

