# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 23:43:18 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: cyclopropanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)C1CC1
#
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
 0YA  0YA  'cyclopropanesulfonamide  '  ligand  14  7  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0YA
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
 0YA  N28  N  NC2   0  -0.880   1.5487  -0.9570   0.6769
 0YA  S29  S  S     0   1.358   0.6486   0.2122  -0.0518
 0YA  O30  O  OS    0  -0.673   1.2719   1.4821   0.2886
 0YA  O31  O  OS    0  -0.672   0.5235  -0.1714  -1.4507
 0YA  C32  C  CH1   0  -0.463  -0.9527   0.1715   0.6788
 0YA  C33  C  CH2   0  -0.476  -1.9571  -0.8202   0.1844
 0YA  C34  C  CH2   0  -0.469  -2.1229   0.6279  -0.1363
 0YA  H19  H  HNC2  0   0.415   1.7277  -0.7785   1.6588
 0YA  H20  H  HCH1  0   0.329  -0.9216   0.4106   1.7358
 0YA  H21  H  HCH2  0   0.277  -1.6738  -1.4855  -0.6207
 0YA  H22  H  HCH2  0   0.282  -2.5967  -1.2665   0.9335
 0YA  H23  H  HCH2  0   0.282  -2.8765   1.1982   0.3894
 0YA  H24  H  HCH2  0   0.277  -1.9490   0.9436  -1.1565
 0YA  H2   H  HNC2  0   0.413   1.1933  -1.8958   0.5340

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
 0YA  O30  S29  double  1.455  0.020  1.455
 0YA  N28  S29  single  1.646  0.020  1.646
 0YA  S29  O31  double  1.456  0.020  1.456
 0YA  S29  C32  single  1.761  0.020  1.761
 0YA  C32  C34  single  1.497  0.020  1.497
 0YA  C32  C33  single  1.496  0.020  1.496
 0YA  C34  C33  single  1.492  0.020  1.492
 0YA  N28  H19  single  0.890  0.020  1.040
 0YA  C32  H20  single  0.970  0.020  1.090
 0YA  C33  H21  single  0.970  0.020  1.090
 0YA  C33  H22  single  0.970  0.020  1.090
 0YA  C34  H23  single  0.970  0.020  1.090
 0YA  C34  H24  single  0.970  0.020  1.090
 0YA  N28  H2   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
 0YA  H2   N28  H19  111.19  3.000
 0YA  H2   N28  S29  113.81  3.000
 0YA  H19  N28  S29  113.60  3.000
 0YA  C32  S29  O31  108.33  3.000
 0YA  C32  S29  O30  108.23  3.000
 0YA  O31  S29  O30  119.44  3.000
 0YA  C32  S29  N28  107.30  3.000
 0YA  O31  S29  N28  106.58  3.000
 0YA  O30  S29  N28  106.39  3.000
 0YA  H20  C32  C34  119.07  3.000
 0YA  H20  C32  C33  119.19  3.000
 0YA  C34  C32  C33   59.82  3.000
 0YA  H20  C32  S29  111.93  3.000
 0YA  C33  C32  S29  119.27  3.000
 0YA  C34  C32  S29  118.55  3.000
 0YA  H22  C33  H21  114.61  3.000
 0YA  H22  C33  C34  118.92  3.000
 0YA  H21  C33  C34  117.76  3.000
 0YA  H22  C33  C32  116.23  3.000
 0YA  H21  C33  C32  118.54  3.000
 0YA  C34  C33  C32   60.15  3.000
 0YA  H24  C34  H23  114.61  3.000
 0YA  H24  C34  C33  117.89  3.000
 0YA  H23  C34  C33  119.00  3.000
 0YA  H24  C34  C32  118.46  3.000
 0YA  H23  C34  C32  116.15  3.000
 0YA  C33  C34  C32   60.03  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
 0YA  Var_01  C33  C34  C32  S29   109.12  30.0  1
 0YA  Var_02  H21  C33  C34  C32  -108.69  30.0  1
 0YA  Var_03  C34  C32  S29  N28  -152.36  30.0  3
 0YA  Var_04  H19  N28  S29  C32   -65.98  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
 0YA  chir_01  C32  S29  C34  C33  both

