# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 11:53:26 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: N-[2-(4-sulfamoylphenyl)ethyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCCc1ccc(cc1)[S](N)(=O)=O
#
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
 M25  M25  N-[2-(4-sulfamoylphenyl)ethyl]acetamide  ligand  30  16  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_M25
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
 M25  C1    C  CR6   0  -0.224   1.7235  -1.0736   2.5964
 M25  C2    C  CR16  0  -0.218   0.7609  -0.3831   1.8770
 M25  C3    C  CR16  0  -0.297   0.8486  -0.3529   0.4927
 M25  C4    C  CR6   0   0.142   1.8861  -0.9957  -0.1761
 M25  C5    C  CR16  0  -0.289   2.8444  -1.6785   0.5747
 M25  C6    C  CR16  0  -0.204   2.7719  -1.7227   1.9546
 M25  S     S  S     0   1.360   1.6386  -1.1274   4.3604
 M25  O1    O  OS    0  -0.668   2.9846  -1.1009   4.9152
 M25  O2    O  OS    0  -0.653   0.6922  -0.1094   4.7983
 M25  N1    N  NC2   0  -0.887   1.0826  -2.6653   4.6044
 M25  C7    C  CH2   0  -0.527   1.9476  -1.0073  -1.6743
 M25  C8    C  CH2   0  -0.298   1.3051  -2.2710  -2.2598
 M25  N2    N  NH1   0  -0.618  -0.0824  -2.4289  -1.8940
 M25  C9    C  C     0   0.520  -1.0818  -1.7636  -2.4980
 M25  C10   C  CH3   0  -0.775  -2.4600  -2.0056  -1.9350
 M25  O3    O  O     0  -0.506  -0.8957  -1.0133  -3.4476
 M25  H2    H  HCR6  0   0.281  -0.0505   0.1267   2.3778
 M25  H3    H  HCR6  0   0.261   0.1005   0.1893  -0.0715
 M25  H5    H  HCR6  0   0.265   3.6633  -2.1780   0.0718
 M25  H6    H  HCR6  0   0.282   3.5284  -2.2527   2.5180
 M25  HN11  H  HNC2  0   0.418   1.2295  -2.9625   5.5651
 M25  HN12  H  HNC2  0   0.415   0.1033  -2.7676   4.3571
 M25  H71   H  HCH2  0   0.262   2.9868  -0.9712  -2.0084
 M25  H72   H  HCH2  0   0.260   1.4471  -0.1279  -2.0820
 M25  H81   H  HCH2  0   0.258   1.3953  -2.2487  -3.3458
 M25  H82   H  HCH2  0   0.259   1.8400  -3.1546  -1.9115
 M25  HN2   H  HNH1  0   0.402  -0.2957  -3.0013  -1.0948
 M25  H101  H  HCH3  0   0.265  -2.8812  -1.0594  -1.5952
 M25  H102  H  HCH3  0   0.266  -3.1110  -2.3849  -2.7226
 M25  H103  H  HCH3  0   0.248  -2.4767  -2.7073  -1.1035

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
 M25  C1   S     single    1.767  0.020  1.767
 M25  C1   C6    aromatic  1.390  0.020  1.390
 M25  C1   C2    aromatic  1.386  0.020  1.386
 M25  C2   C3    aromatic  1.387  0.020  1.387
 M25  C2   H2    single    0.930  0.020  1.080
 M25  C3   C4    aromatic  1.392  0.020  1.392
 M25  C3   H3    single    0.930  0.020  1.080
 M25  C4   C5    aromatic  1.396  0.020  1.396
 M25  C4   C7    single    1.499  0.020  1.499
 M25  C5   C6    aromatic  1.383  0.020  1.383
 M25  C5   H5    single    0.930  0.020  1.080
 M25  C6   H6    single    0.930  0.020  1.080
 M25  S    O1    double    1.456  0.020  1.456
 M25  S    O2    double    1.457  0.020  1.457
 M25  S    N1    single    1.653  0.020  1.653
 M25  N1   HN11  single    0.890  0.020  1.040
 M25  N1   HN12  single    0.890  0.020  1.040
 M25  C7   C8    single    1.534  0.020  1.534
 M25  C7   H71   single    0.970  0.020  1.090
 M25  C7   H72   single    0.970  0.020  1.090
 M25  C8   N2    single    1.444  0.020  1.444
 M25  C8   H81   single    0.970  0.020  1.090
 M25  C8   H82   single    0.970  0.020  1.090
 M25  N2   C9    single    1.344  0.020  1.344
 M25  N2   HN2   single    0.860  0.020  1.020
 M25  C9   O3    double    1.224  0.020  1.224
 M25  C9   C10   single    1.508  0.020  1.508
 M25  C10  H101  single    0.970  0.020  1.090
 M25  C10  H102  single    0.970  0.020  1.090
 M25  C10  H103  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
 M25  S     C1   C6    118.88  3.000
 M25  C6    C1   C2    121.12  3.000
 M25  S     C1   C2    120.00  3.000
 M25  H2    C2   C3    119.96  3.000
 M25  H2    C2   C1    121.04  3.000
 M25  C3    C2   C1    119.00  3.000
 M25  H3    C3   C4    119.74  3.000
 M25  H3    C3   C2    119.16  3.000
 M25  C4    C3   C2    121.10  3.000
 M25  C7    C4   C5    120.36  3.000
 M25  C7    C4   C3    120.95  3.000
 M25  C5    C4   C3    118.64  3.000
 M25  H5    C5   C6    119.23  3.000
 M25  H5    C5   C4    119.67  3.000
 M25  C6    C5   C4    121.10  3.000
 M25  H6    C6   C5    119.92  3.000
 M25  H6    C6   C1    121.04  3.000
 M25  C5    C6   C1    119.04  3.000
 M25  N1    S    O2    112.77  3.000
 M25  N1    S    O1    105.76  3.000
 M25  O2    S    O1    118.23  3.000
 M25  N1    S    C1    101.06  3.000
 M25  O2    S    C1    108.06  3.000
 M25  O1    S    C1    109.60  3.000
 M25  HN12  N1   HN11  109.89  3.000
 M25  HN12  N1   S     112.47  3.000
 M25  HN11  N1   S     111.28  3.000
 M25  H72   C7   H71   107.19  3.000
 M25  H72   C7   C8    109.22  3.000
 M25  H71   C7   C8    108.00  3.000
 M25  H72   C7   C4    110.39  3.000
 M25  H71   C7   C4    110.15  3.000
 M25  C8    C7   C4    111.75  3.000
 M25  H82   C8   H81   107.11  3.000
 M25  H82   C8   N2    107.58  3.000
 M25  H81   C8   N2    109.53  3.000
 M25  H82   C8   C7    109.90  3.000
 M25  H81   C8   C7    109.20  3.000
 M25  N2    C8   C7    113.33  3.000
 M25  HN2   N2   C9    118.75  3.000
 M25  HN2   N2   C8    117.86  3.000
 M25  C9    N2   C8    123.15  3.000
 M25  O3    C9   C10   121.78  3.000
 M25  C10   C9   N2    115.61  3.000
 M25  O3    C9   N2    122.60  3.000
 M25  H103  C10  H102  108.58  3.000
 M25  H103  C10  H101  108.40  3.000
 M25  H102  C10  H101  107.25  3.000
 M25  H103  C10  C9    113.75  3.000
 M25  H102  C10  C9    109.38  3.000
 M25  H101  C10  C9    109.28  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
 M25  CONST_01  C4    C5   C6  C1      0.00   0.0  0
 M25  CONST_02  C4    C3   C2  C1      0.00   0.0  0
 M25  CONST_03  C5    C6   C1  C2      0.00   0.0  0
 M25  CONST_04  C5    C4   C3  C2      0.00   0.0  0
 M25  CONST_05  C6    C1   C2  C3      0.00   0.0  0
 M25  CONST_06  C6    C5   C4  C3      0.00   0.0  0
 M25  CONST_07  C7    C4   C3  C2    180.00   0.0  0
 M25  CONST_08  S     C1   C2  C3    180.00   0.0  0
 M25  CONST_09  S     C1   C6  C5    180.00   0.0  0
 M25  CONST_10  C7    C4   C5  C6    180.00   0.0  0
 M25  CONST_11  H5    C5   C6  C1    180.00   0.0  0
 M25  CONST_12  H3    C3   C2  C1    180.00   0.0  0
 M25  CONST_13  H6    C6   C1  C2    180.00   0.0  0
 M25  CONST_14  H2    C2   C3  C4    180.00   0.0  0
 M25  CONST_15  O3    C9   N2  C8      0.00   0.0  0
 M25  CONST_16  C10   C9   N2  C8    180.00   0.0  0
 M25  CONST_17  HN2   N2   C9  C10     0.00   0.0  0
 M25  Var_01    O1    S    C1  C2   -144.35  30.0  2
 M25  Var_02    C8    C7   C4  C3    -94.40  30.0  2
 M25  Var_03    N2    C8   C7  C4     59.06  30.0  3
 M25  Var_04    HN11  N1   S   C1    163.34  30.0  3
 M25  Var_05    C9    N2   C8  C7     79.41  30.0  3
 M25  Var_06    H101  C10  C9  N2    120.68  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
 M25  plan-1  C1   0.020
 M25  plan-1  C2   0.020
 M25  plan-1  C3   0.020
 M25  plan-1  C4   0.020
 M25  plan-1  C5   0.020
 M25  plan-1  C6   0.020
 M25  plan-1  S    0.020
 M25  plan-1  C7   0.020
 M25  plan-1  H2   0.020
 M25  plan-1  H3   0.020
 M25  plan-1  H5   0.020
 M25  plan-1  H6   0.020
 M25  plan-2  C8   0.020
 M25  plan-2  N2   0.020
 M25  plan-2  C9   0.020
 M25  plan-2  C10  0.020
 M25  plan-2  O3   0.020
 M25  plan-2  HN2  0.020

