# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 17:51:37 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: N-propyl-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCNC(=O)c1ccc(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
 RYY  RYY  N-propyl-4-sulfamoylbenzamide  ligand  30  16  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RYY
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
 RYY  N     N  NH1   0  -0.650  -3.1503   0.1170  -0.0309
 RYY  S     S  S     0   1.364   3.6112   0.3962  -0.1491
 RYY  C1    C  CR6   0  -0.020  -0.8276  -0.4642   0.2369
 RYY  C2    C  CR16  0  -0.277  -0.3664   0.8460   0.3014
 RYY  C3    C  CR16  0  -0.221   0.9892   1.1220   0.1909
 RYY  C4    C  CR6   0  -0.204   1.8754   0.0729   0.0158
 RYY  C5    C  CR16  0  -0.206   1.4351  -1.2436  -0.0450
 RYY  C6    C  CR16  0  -0.259   0.0839  -1.5067   0.0765
 RYY  C7    C  C     0   0.535  -2.2790  -0.8125   0.3802
 RYY  O7    O  O     0  -0.485  -2.6197  -1.8891   0.8510
 RYY  C1'   C  CH2   0  -0.237  -4.5860  -0.0663   0.0483
 RYY  C16   C  CH3   0  -0.665  -6.8207   1.0733  -0.1280
 RYY  O1S   O  OS    0  -0.663   4.1727  -0.5183  -1.1319
 RYY  C2'   C  CH2   0  -0.472  -5.3111   1.2442  -0.2098
 RYY  O2S   O  OS    0  -0.647   3.7783   1.8282  -0.3520
 RYY  N3S   N  NC2   0  -0.887   4.1681  -0.1142   1.3167
 RYY  HN    H  HNH1  0   0.408  -2.8136   0.9091  -0.5544
 RYY  H2    H  HCR6  0   0.274  -1.0481   1.6711   0.4608
 RYY  H3    H  HCR6  0   0.290   1.3355   2.1446   0.2468
 RYY  H5    H  HCR6  0   0.290   2.1319  -2.0596  -0.1809
 RYY  H6    H  HCR6  0   0.275  -0.2654  -2.5294   0.0374
 RYY  H1'   H  HCH2  0   0.233  -4.9139  -0.8226  -0.6727
 RYY  H1'A  H  HCH2  0   0.238  -4.8404  -0.4437   1.0408
 RYY  H16   H  HCH3  0   0.224  -7.1754   0.3382  -0.8521
 RYY  H16A  H  HCH3  0   0.224  -7.1275   0.7370   0.8632
 RYY  H16B  H  HCH3  0   0.236  -7.3328   2.0130  -0.3331
 RYY  H2'   H  HCH2  0   0.233  -4.9804   1.9912   0.5164
 RYY  H2'A  H  HCH2  0   0.231  -5.0389   1.6250  -1.1987
 RYY  HN3S  H  HNC2  0   0.418   3.9908   0.5506   2.0628
 RYY  HN3A  H  HNC2  0   0.422   5.1540  -0.3553   1.2811

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
 RYY  C1'  N     single    1.449  0.020  1.449
 RYY  N    C7    single    1.339  0.020  1.339
 RYY  N    HN    single    0.860  0.020  1.020
 RYY  C4   S     single    1.773  0.020  1.773
 RYY  N3S  S     single    1.649  0.020  1.649
 RYY  S    O2S   double    1.456  0.020  1.456
 RYY  S    O1S   double    1.455  0.020  1.455
 RYY  C7   C1    single    1.499  0.020  1.499
 RYY  C1   C6    aromatic  1.394  0.020  1.394
 RYY  C1   C2    aromatic  1.391  0.020  1.391
 RYY  C2   C3    aromatic  1.388  0.020  1.388
 RYY  C2   H2    single    0.930  0.020  1.080
 RYY  C3   C4    aromatic  1.384  0.020  1.384
 RYY  C3   H3    single    0.930  0.020  1.080
 RYY  C5   C4    aromatic  1.389  0.020  1.389
 RYY  C6   C5    aromatic  1.382  0.020  1.382
 RYY  C5   H5    single    0.930  0.020  1.080
 RYY  C6   H6    single    0.930  0.020  1.080
 RYY  O7   C7    double    1.223  0.020  1.223
 RYY  C2'  C1'   single    1.520  0.020  1.520
 RYY  C1'  H1'   single    0.970  0.020  1.090
 RYY  C1'  H1'A  single    0.970  0.020  1.090
 RYY  C16  C2'   single    1.521  0.020  1.521
 RYY  C16  H16   single    0.970  0.020  1.090
 RYY  C16  H16A  single    0.970  0.020  1.090
 RYY  C16  H16B  single    0.970  0.020  1.090
 RYY  C2'  H2'   single    0.970  0.020  1.090
 RYY  C2'  H2'A  single    0.970  0.020  1.090
 RYY  N3S  HN3S  single    0.890  0.020  1.040
 RYY  N3S  HN3A  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
 RYY  HN    N    C1'   117.31  3.000
 RYY  HN    N    C7    119.20  3.000
 RYY  C1'   N    C7    122.69  3.000
 RYY  N3S   S    O2S   112.93  3.000
 RYY  O2S   S    O1S   118.67  3.000
 RYY  N3S   S    O1S   105.99  3.000
 RYY  O1S   S    C4    109.03  3.000
 RYY  O2S   S    C4    107.74  3.000
 RYY  N3S   S    C4    101.04  3.000
 RYY  C7    C1   C6    118.05  3.000
 RYY  C6    C1   C2    119.54  3.000
 RYY  C7    C1   C2    122.38  3.000
 RYY  H2    C2   C3    118.39  3.000
 RYY  H2    C2   C1    121.08  3.000
 RYY  C3    C2   C1    120.51  3.000
 RYY  H3    C3   C4    121.22  3.000
 RYY  H3    C3   C2    119.79  3.000
 RYY  C4    C3   C2    118.98  3.000
 RYY  C5    C4   C3    121.38  3.000
 RYY  C5    C4   S     118.61  3.000
 RYY  C3    C4   S     120.01  3.000
 RYY  H5    C5   C6    119.82  3.000
 RYY  H5    C5   C4    121.07  3.000
 RYY  C6    C5   C4    119.10  3.000
 RYY  H6    C6   C5    119.52  3.000
 RYY  H6    C6   C1    120.01  3.000
 RYY  C5    C6   C1    120.47  3.000
 RYY  O7    C7   C1    120.71  3.000
 RYY  O7    C7   N     123.22  3.000
 RYY  C1    C7   N     116.07  3.000
 RYY  H1'A  C1'  H1'   106.86  3.000
 RYY  H1'A  C1'  C2'   109.95  3.000
 RYY  H1'   C1'  C2'   109.92  3.000
 RYY  H1'A  C1'  N     108.91  3.000
 RYY  H1'   C1'  N     110.36  3.000
 RYY  C2'   C1'  N     110.75  3.000
 RYY  H16B  C16  H16A  107.74  3.000
 RYY  H16B  C16  H16   107.66  3.000
 RYY  H16A  C16  H16   107.69  3.000
 RYY  H16B  C16  C2'   111.06  3.000
 RYY  H16A  C16  C2'   111.26  3.000
 RYY  H16   C16  C2'   111.26  3.000
 RYY  H2'A  C2'  H2'   106.70  3.000
 RYY  H2'A  C2'  C16   109.55  3.000
 RYY  H2'   C2'  C16   109.95  3.000
 RYY  H2'A  C2'  C1'   109.57  3.000
 RYY  H2'   C2'  C1'   109.39  3.000
 RYY  C16   C2'  C1'   111.56  3.000
 RYY  HN3A  N3S  HN3S  110.54  3.000
 RYY  HN3A  N3S  S     111.73  3.000
 RYY  HN3S  N3S  S     113.06  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
 RYY  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 RYY  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 RYY  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 RYY  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 RYY  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 RYY  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 RYY  CONST_07  C2    C3   C4   S     180.00   0.0  0
 RYY  CONST_08  C6    C5   C4   S     180.00   0.0  0
 RYY  CONST_09  C7    C1   C2   C3    180.00   0.0  0
 RYY  CONST_10  C7    C1   C6   C5    180.00   0.0  0
 RYY  CONST_11  H5    C5   C6   C1    180.00   0.0  0
 RYY  CONST_12  H3    C3   C2   C1    180.00   0.0  0
 RYY  CONST_13  H6    C6   C1   C2    180.00   0.0  0
 RYY  CONST_14  H2    C2   C3   C4    180.00   0.0  0
 RYY  CONST_15  C1'   N    C7   C1    180.00   0.0  0
 RYY  CONST_16  HN    N    C7   C1      0.00   0.0  0
 RYY  CONST_17  C1'   N    C7   O7      0.00   0.0  0
 RYY  Var_01    C6    C1   C7   N    -152.45  30.0  2
 RYY  Var_02    N3S   S    C4   C3    106.59  30.0  2
 RYY  Var_03    HN3S  N3S  S    C4    -77.53  30.0  3
 RYY  Var_04    C16   C2'  C1'  N    -179.87  30.0  1
 RYY  Var_05    C2'   C1'  N    C7    168.08  30.0  1
 RYY  Var_06    H16   C16  C2'  C1'   -59.01  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
 RYY  plan-1  S    0.020
 RYY  plan-1  C1   0.020
 RYY  plan-1  C2   0.020
 RYY  plan-1  C3   0.020
 RYY  plan-1  C4   0.020
 RYY  plan-1  C5   0.020
 RYY  plan-1  C6   0.020
 RYY  plan-1  C7   0.020
 RYY  plan-1  H2   0.020
 RYY  plan-1  H3   0.020
 RYY  plan-1  H5   0.020
 RYY  plan-1  H6   0.020
 RYY  plan-2  N    0.020
 RYY  plan-2  C1   0.020
 RYY  plan-2  C7   0.020
 RYY  plan-2  O7   0.020
 RYY  plan-2  C1'  0.020
 RYY  plan-2  HN   0.020

