# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 06:21:22 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 5-chloro-N-(2-{[1-(1-methylethyl)piperidin-4-yl]sulfamoyl}ethyl)thiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N1CCC(CC1)N[S](=O)(=O)CCNC(=O)c2sc(Cl)cc2
#
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
 A7I  A7I  5-chloro-N-(2-{[1-(1-methylethyl)piperidin-4-yl]sulfamoyl}ethyl)thiophene-2-carboxamide  ligand  48  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_A7I
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
 A7I  C15   C   CH2   0  -0.452   3.4353  -0.7494   1.0635
 A7I  C16   C   CH2   0  -0.286   4.1000  -1.8774   0.2892
 A7I  N17   N   NT    0  -0.419   5.4155  -1.5015  -0.2073
 A7I  C20   C   CH1   0  -0.044   6.1022  -2.6232  -0.8585
 A7I  C22   C   CH3   0  -0.687   7.4948  -2.2223  -1.3416
 A7I  C21   C   CH3   0  -0.686   6.2497  -3.8159   0.0857
 A7I  C18   C   CH2   0  -0.293   5.2890  -0.3470  -1.0859
 A7I  C19   C   CH2   0  -0.411   4.6760   0.8470  -0.3716
 A7I  C14   C   CH1   0  -0.073   3.3164   0.5041   0.2134
 A7I  N13   N   NC1   0  -0.744   2.7967   1.6138   1.0156
 A7I  S12   S   S     0   1.350   1.5860   2.5725   0.5056
 A7I  O23   O   OS    0  -0.675   1.5049   3.6903   1.4358
 A7I  O24   O   OS    0  -0.670   1.7965   2.8347  -0.9121
 A7I  C10   C   CH2   0  -0.618   0.0688   1.6325   0.6611
 A7I  C9    C   CH2   0  -0.294  -1.1466   2.4888   0.3018
 A7I  N8    N   NH1   0  -0.660  -2.3751   1.7426   0.4155
 A7I  C7    C   C     0   0.561  -2.7977   0.9106  -0.5555
 A7I  O25   O   O     0  -0.472  -2.1733   0.7240  -1.5890
 A7I  C3    C   CR5   0  -0.316  -4.0861   0.2230  -0.3279
 A7I  C2    C   CR15  0  -0.181  -4.5467  -0.8294  -1.0662
 A7I  C1    C   CR15  0  -0.123  -5.8146  -1.2966  -0.6490
 A7I  C5    C   CR5   0  -0.241  -6.2916  -0.5733   0.4012
 A7I  CL6   CL  CL    0  -0.060  -7.7802  -0.7882   1.2016
 A7I  S4    S   S2    0   0.301  -5.2222   0.6734   0.8918
 A7I  H151  H   HCH2  0   0.249   2.4502  -1.0781   1.4028
 A7I  H152  H   HCH2  0   0.230   4.0304  -0.5273   1.9553
 A7I  H161  H   HCH2  0   0.248   4.1881  -2.7274   0.9631
 A7I  H162  H   HCH2  0   0.189   3.4374  -2.1971  -0.5356
 A7I  H14   H   HCH1  0   0.249   2.6191   0.3004  -0.6063
 A7I  H20   H   HCH1  0   0.186   5.5219  -2.9571  -1.7383
 A7I  H181  H   HCH2  0   0.247   6.2711  -0.0457  -1.4448
 A7I  H182  H   HCH2  0   0.187   4.6889  -0.5916  -1.9815
 A7I  H221  H   HCH3  0   0.221   8.0753  -1.7923  -0.5225
 A7I  H222  H   HCH3  0   0.233   8.0256  -3.1036  -1.7016
 A7I  H223  H   HCH3  0   0.236   7.4828  -1.5082  -2.1631
 A7I  H211  H   HCH3  0   0.221   6.7338  -3.5110   1.0159
 A7I  H212  H   HCH3  0   0.235   5.3031  -4.2928   0.3348
 A7I  H213  H   HCH3  0   0.233   6.8727  -4.5787  -0.3813
 A7I  H191  H   HCH2  0   0.223   5.3379   1.1681   0.4382
 A7I  H192  H   HCH2  0   0.241   4.5852   1.6807  -1.0705
 A7I  H13   H   HNC1  0   0.419   2.8650   1.5270   2.0226
 A7I  H101  H   HCH2  0   0.301   0.1517   0.7688  -0.0002
 A7I  H102  H   HCH2  0   0.301   0.0134   1.2833   1.6928
 A7I  H91C  H   HCH2  0   0.283  -1.2157   3.3396   0.9767
 A7I  H92C  H   HCH2  0   0.269  -1.0537   2.8764  -0.7118
 A7I  H8    H   HNH1  0   0.412  -2.8261   1.7469   1.3166
 A7I  H2    H   HCR5  0   0.284  -3.9877  -1.2626  -1.8827
 A7I  H1    H   HCR5  0   0.295  -6.3459  -2.1197  -1.1025

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
 A7I  C15  C16   single    1.521  0.020  1.521
 A7I  C15  C14   single    1.519  0.020  1.519
 A7I  C16  N17   single    1.455  0.020  1.455
 A7I  N17  C20   single    1.468  0.020  1.468
 A7I  N17  C18   single    1.456  0.020  1.456
 A7I  C20  C22   single    1.528  0.020  1.528
 A7I  C20  C21   single    1.528  0.020  1.528
 A7I  C18  C19   single    1.520  0.020  1.520
 A7I  C19  C14   single    1.519  0.020  1.519
 A7I  C14  N13   single    1.465  0.020  1.465
 A7I  N13  S12   single    1.626  0.020  1.626
 A7I  S12  O23   double    1.456  0.020  1.456
 A7I  S12  O24   double    1.457  0.020  1.457
 A7I  S12  C10   single    1.792  0.020  1.792
 A7I  C10  C9    single    1.530  0.020  1.530
 A7I  C9   N8    single    1.442  0.020  1.442
 A7I  N8   C7    single    1.347  0.020  1.347
 A7I  C7   O25   double    1.222  0.020  1.222
 A7I  C7   C3    single    1.478  0.020  1.478
 A7I  C3   C2    aromatic  1.366  0.020  1.366
 A7I  C3   S4    aromatic  1.727  0.020  1.727
 A7I  C2   C1    aromatic  1.414  0.020  1.414
 A7I  C1   C5    aromatic  1.361  0.020  1.361
 A7I  C5   CL6   single    1.704  0.020  1.704
 A7I  C5   S4    aromatic  1.714  0.020  1.714
 A7I  C15  H151  single    0.970  0.020  1.090
 A7I  C15  H152  single    0.970  0.020  1.090
 A7I  C16  H161  single    0.970  0.020  1.090
 A7I  C16  H162  single    0.970  0.020  1.090
 A7I  C14  H14   single    0.970  0.020  1.090
 A7I  C20  H20   single    0.970  0.020  1.090
 A7I  C18  H181  single    0.970  0.020  1.090
 A7I  C18  H182  single    0.970  0.020  1.090
 A7I  C22  H221  single    0.970  0.020  1.090
 A7I  C22  H222  single    0.970  0.020  1.090
 A7I  C22  H223  single    0.970  0.020  1.090
 A7I  C21  H211  single    0.970  0.020  1.090
 A7I  C21  H212  single    0.970  0.020  1.090
 A7I  C21  H213  single    0.970  0.020  1.090
 A7I  C19  H191  single    0.970  0.020  1.090
 A7I  C19  H192  single    0.970  0.020  1.090
 A7I  N13  H13   single    0.890  0.020  1.040
 A7I  C10  H101  single    0.970  0.020  1.090
 A7I  C10  H102  single    0.970  0.020  1.090
 A7I  C9   H91C  single    0.970  0.020  1.090
 A7I  C9   H92C  single    0.970  0.020  1.090
 A7I  N8   H8    single    0.860  0.020  1.020
 A7I  C2   H2    single    0.930  0.020  1.080
 A7I  C1   H1    single    0.930  0.020  1.080

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
 A7I  H152  C15  H151  107.34  3.000
 A7I  H152  C15  C14   109.32  3.000
 A7I  H151  C15  C14   110.57  3.000
 A7I  H152  C15  C16   109.12  3.000
 A7I  H151  C15  C16   109.21  3.000
 A7I  C14   C15  C16   111.18  3.000
 A7I  H162  C16  H161  106.55  3.000
 A7I  H162  C16  N17   111.22  3.000
 A7I  H161  C16  N17   109.86  3.000
 A7I  H162  C16  C15   109.41  3.000
 A7I  H161  C16  C15   107.42  3.000
 A7I  N17   C16  C15   112.15  3.000
 A7I  C18   N17  C20   112.26  3.000
 A7I  C18   N17  C16   109.40  3.000
 A7I  C20   N17  C16   112.14  3.000
 A7I  H20   C20  C21   107.85  3.000
 A7I  H20   C20  C22   107.83  3.000
 A7I  C21   C20  C22   108.19  3.000
 A7I  H20   C20  N17   109.78  3.000
 A7I  C21   C20  N17   111.56  3.000
 A7I  C22   C20  N17   111.49  3.000
 A7I  H223  C22  H222  106.65  3.000
 A7I  H223  C22  H221  108.27  3.000
 A7I  H222  C22  H221  107.89  3.000
 A7I  H223  C22  C20   113.62  3.000
 A7I  H222  C22  C20   109.65  3.000
 A7I  H221  C22  C20   110.53  3.000
 A7I  H213  C21  H212  106.77  3.000
 A7I  H213  C21  H211  107.87  3.000
 A7I  H212  C21  H211  108.23  3.000
 A7I  H213  C21  C20   109.67  3.000
 A7I  H212  C21  C20   113.53  3.000
 A7I  H211  C21  C20   110.56  3.000
 A7I  H182  C18  H181  106.50  3.000
 A7I  H182  C18  C19   109.60  3.000
 A7I  H181  C18  C19   107.54  3.000
 A7I  H182  C18  N17   111.14  3.000
 A7I  H181  C18  N17   109.89  3.000
 A7I  C19   C18  N17   111.97  3.000
 A7I  H192  C19  H191  107.46  3.000
 A7I  H192  C19  C14   110.15  3.000
 A7I  H191  C19  C14   108.82  3.000
 A7I  H192  C19  C18   109.42  3.000
 A7I  H191  C19  C18   109.53  3.000
 A7I  C14   C19  C18   111.38  3.000
 A7I  H14   C14  N13   108.96  3.000
 A7I  H14   C14  C19   108.88  3.000
 A7I  N13   C14  C19   110.94  3.000
 A7I  H14   C14  C15   108.37  3.000
 A7I  N13   C14  C15   110.27  3.000
 A7I  C19   C14  C15   109.37  3.000
 A7I  H13   N13  S12   114.35  3.000
 A7I  H13   N13  C14   117.11  3.000
 A7I  S12   N13  C14   122.62  3.000
 A7I  C10   S12  O24   107.53  3.000
 A7I  C10   S12  O23   107.47  3.000
 A7I  O24   S12  O23   119.43  3.000
 A7I  C10   S12  N13   107.10  3.000
 A7I  O24   S12  N13   107.68  3.000
 A7I  O23   S12  N13   107.07  3.000
 A7I  H102  C10  H101  108.89  3.000
 A7I  H102  C10  C9    111.16  3.000
 A7I  H101  C10  C9    111.18  3.000
 A7I  H102  C10  S12   107.05  3.000
 A7I  H101  C10  S12   107.37  3.000
 A7I  C9    C10  S12   111.03  3.000
 A7I  H92C  C9   H91C  107.72  3.000
 A7I  H92C  C9   N8    109.28  3.000
 A7I  H91C  C9   N8    107.56  3.000
 A7I  H92C  C9   C10   110.49  3.000
 A7I  H91C  C9   C10   110.03  3.000
 A7I  N8    C9   C10   111.65  3.000
 A7I  H8    N8   C7    120.46  3.000
 A7I  H8    N8   C9    116.72  3.000
 A7I  C7    N8   C9    122.02  3.000
 A7I  C3    C7   O25   120.31  3.000
 A7I  C3    C7   N8    116.74  3.000
 A7I  O25   C7   N8    122.95  3.000
 A7I  S4    C3   C2    111.16  3.000
 A7I  S4    C3   C7    124.12  3.000
 A7I  C2    C3   C7    124.70  3.000
 A7I  H2    C2   C1    123.68  3.000
 A7I  H2    C2   C3    122.90  3.000
 A7I  C1    C2   C3    113.42  3.000
 A7I  H1    C1   C5    123.83  3.000
 A7I  H1    C1   C2    124.69  3.000
 A7I  C5    C1   C2    111.48  3.000
 A7I  S4    C5   CL6   120.16  3.000
 A7I  S4    C5   C1    112.87  3.000
 A7I  CL6   C5   C1    126.97  3.000
 A7I  C5    S4   C3     91.06  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
 A7I  CONST_01  C5    C1   C2   C3      0.00   0.0  0
 A7I  CONST_02  C1    C5   S4   C3      0.00   0.0  0
 A7I  CONST_03  C5    S4   C3   C2      0.00   0.0  0
 A7I  CONST_04  S4    C5   C1   C2      0.00   0.0  0
 A7I  CONST_05  S4    C3   C2   C1      0.00   0.0  0
 A7I  CONST_06  C1    C2   C3   C7    180.00   0.0  0
 A7I  CONST_07  C5    S4   C3   C7    180.00   0.0  0
 A7I  CONST_08  CL6   C5   S4   C3    180.00   0.0  0
 A7I  CONST_09  CL6   C5   C1   C2    180.00   0.0  0
 A7I  CONST_10  H1    C1   C2   C3    180.00   0.0  0
 A7I  CONST_11  H2    C2   C1   C5    180.00   0.0  0
 A7I  CONST_12  C3    C7   N8   C9    180.00   0.0  0
 A7I  CONST_13  H8    N8   C7   C3      0.00   0.0  0
 A7I  CONST_14  O25   C7   N8   C9      0.00   0.0  0
 A7I  Var_01    C18   N17  C16  C15   -59.46  30.0  1
 A7I  Var_02    C19   C18  N17  C16    59.34  30.0  1
 A7I  Var_03    C14   C15  C16  N17    57.07  30.0  1
 A7I  Var_04    C14   C19  C18  N17   -57.03  30.0  1
 A7I  Var_05    C22   C20  N17  C16  -178.53  30.0  3
 A7I  Var_06    C2    C3   C7   N8   -167.09  30.0  2
 A7I  Var_07    O23   S12  N13  C14  -169.95  30.0  3
 A7I  Var_08    H221  C22  C20  N17    53.89  30.0  3
 A7I  Var_09    H211  C21  C20  N17   -53.91  30.0  3
 A7I  Var_10    C9    C10  S12  N13   175.76  30.0  3
 A7I  Var_11    N8    C9   C10  S12   179.69  30.0  3
 A7I  Var_12    C7    N8   C9   C10   -81.04  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 A7I  chir_01  C14  C15  C19  N13  positiv

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
 A7I  plan-1  C7   0.020
 A7I  plan-1  C3   0.020
 A7I  plan-1  C2   0.020
 A7I  plan-1  C1   0.020
 A7I  plan-1  C5   0.020
 A7I  plan-1  CL6  0.020
 A7I  plan-1  S4   0.020
 A7I  plan-1  H2   0.020
 A7I  plan-1  H1   0.020
 A7I  plan-2  C9   0.020
 A7I  plan-2  N8   0.020
 A7I  plan-2  C7   0.020
 A7I  plan-2  O25  0.020
 A7I  plan-2  C3   0.020
 A7I  plan-2  H8   0.020

