# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 23:32:15 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 3-cyclohexyl-N-sulfamoyl-D-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)N[C@H](CC1CCCCC1)C(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
 1L1  1L1  3-cyclohexyl-N-sulfamoyl-D-alanine  D-peptide  33  16  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_1L1
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
 1L1  C17  C  C      0   0.438  -1.7033  -2.0906   0.0170
 1L1  C18  C  CH1    0  -0.257  -0.6913  -0.9202   0.0751
 1L1  N19  N  NC1    0  -0.718  -1.1264   0.1933  -0.7746
 1L1  C20  C  CH2    0  -0.401   0.6889  -1.3930  -0.3847
 1L1  O21  O  O      0  -0.597  -2.5285  -2.0678  -0.9166
 1L1  C22  C  CH2    0  -0.429   4.4911   0.6204   0.4657
 1L1  C23  C  CH2    0  -0.431   4.1775   0.1987  -0.9661
 1L1  C24  C  CH2    0  -0.413   3.0588  -0.8377  -1.0086
 1L1  C25  C  CH1    0  -0.223   1.7903  -0.3384  -0.3142
 1L1  C26  C  CH2    0  -0.428   2.1224   0.0689   1.1216
 1L1  C27  C  CH2    0  -0.427   3.2340   1.1126   1.1757
 1L1  S28  S  S      0   1.478  -1.9680   1.4180  -0.0611
 1L1  N29  N  NC2    0  -0.903  -0.8409   2.3129   0.7311
 1L1  O30  O  OS     0  -0.675  -2.4868   2.2189  -1.1550
 1L1  O31  O  OS     0  -0.673  -2.8879   0.9586   0.9684
 1L1  H15  H  HCH1   0   0.240  -0.6185  -0.5813   1.1121
 1L1  H16  H  HNC1   0   0.394  -1.6867  -0.1850  -1.5404
 1L1  H17  H  HCH2   0   0.226   0.9762  -2.2581   0.2199
 1L1  H18  H  HCH2   0   0.222   0.6039  -1.7526  -1.4165
 1L1  H21  H  HCH2   0   0.207   3.8714   1.0796  -1.5416
 1L1  H22  H  HCH2   0   0.224   5.0741  -0.1928  -1.4531
 1L1  H23  H  HCH2   0   0.223   2.8329  -1.1038  -2.0453
 1L1  H24  H  HCH2   0   0.204   3.3934  -1.7593  -0.5167
 1L1  H25  H  HCH1   0   0.208   1.4447   0.5521  -0.8564
 1L1  H26  H  HCH2   0   0.212   1.2351   0.4518   1.6329
 1L1  H27  H  HCH2   0   0.210   2.4328  -0.8232   1.6798
 1L1  H28  H  HCH2   0   0.226   3.4592   1.3675   2.2142
 1L1  H29  H  HCH2   0   0.206   2.8884   2.0364   0.6981
 1L1  H30  H  HNC2   0   0.416  -0.6027   1.9776   1.6556
 1L1  H31  H  HNC2   0   0.413  -0.0203   2.5373   0.1818
 1L1  OXT  O  OC    -1  -0.603  -1.5669  -2.9677   0.8872
 1L1  H19  H  HCH2   0   0.207   4.9039  -0.2333   1.0144
 1L1  H20  H  HCH2   0   0.225   5.2607   1.3962   0.4743

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
 1L1  N29  S28  single  1.643  0.020  1.643
 1L1  O30  S28  double  1.452  0.020  1.452
 1L1  S28  O31  double  1.455  0.020  1.455
 1L1  S28  N19  single  1.648  0.020  1.648
 1L1  C17  O21  deloc   1.246  0.020  1.246
 1L1  C17  C18  single  1.548  0.020  1.548
 1L1  C18  N19  single  1.467  0.020  1.467
 1L1  C18  C20  single  1.530  0.020  1.530
 1L1  C24  C23  single  1.526  0.020  1.526
 1L1  C24  C25  single  1.530  0.020  1.530
 1L1  C23  C22  single  1.525  0.020  1.525
 1L1  C20  C25  single  1.527  0.020  1.527
 1L1  C25  C26  single  1.529  0.020  1.529
 1L1  C22  C27  single  1.525  0.020  1.525
 1L1  C26  C27  single  1.526  0.020  1.526
 1L1  C18  H15  single  0.970  0.020  1.090
 1L1  N19  H16  single  0.890  0.020  1.040
 1L1  C20  H17  single  0.970  0.020  1.090
 1L1  C20  H18  single  0.970  0.020  1.090
 1L1  C22  H19  single  0.970  0.020  1.090
 1L1  C22  H20  single  0.970  0.020  1.090
 1L1  C23  H21  single  0.970  0.020  1.090
 1L1  C23  H22  single  0.970  0.020  1.090
 1L1  C24  H23  single  0.970  0.020  1.090
 1L1  C24  H24  single  0.970  0.020  1.090
 1L1  C25  H25  single  0.970  0.020  1.090
 1L1  C26  H26  single  0.970  0.020  1.090
 1L1  C26  H27  single  0.970  0.020  1.090
 1L1  C27  H28  single  0.970  0.020  1.090
 1L1  C27  H29  single  0.970  0.020  1.090
 1L1  N29  H30  single  0.890  0.020  1.040
 1L1  N29  H31  single  0.890  0.020  1.040
 1L1  C17  OXT  deloc   1.243  0.020  1.243

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
 1L1  OXT  C17  O21  127.59  3.000
 1L1  OXT  C17  C18  115.81  3.000
 1L1  O21  C17  C18  116.55  3.000
 1L1  H15  C18  C20  108.71  3.000
 1L1  H15  C18  N19  109.51  3.000
 1L1  C20  C18  N19  109.16  3.000
 1L1  H15  C18  C17  108.26  3.000
 1L1  C20  C18  C17  110.17  3.000
 1L1  N19  C18  C17  111.00  3.000
 1L1  H16  N19  S28  108.64  3.000
 1L1  H16  N19  C18  108.42  3.000
 1L1  S28  N19  C18  117.70  3.000
 1L1  H18  C20  H17  106.34  3.000
 1L1  H18  C20  C25  109.03  3.000
 1L1  H17  C20  C25  109.35  3.000
 1L1  H18  C20  C18  108.33  3.000
 1L1  H17  C20  C18  108.38  3.000
 1L1  C25  C20  C18  115.06  3.000
 1L1  H20  C22  H19  106.50  3.000
 1L1  H20  C22  C27  110.34  3.000
 1L1  H19  C22  C27  109.20  3.000
 1L1  H20  C22  C23  110.40  3.000
 1L1  H19  C22  C23  109.40  3.000
 1L1  C27  C22  C23  110.90  3.000
 1L1  H22  C23  H21  106.44  3.000
 1L1  H22  C23  C24  110.23  3.000
 1L1  H21  C23  C24  109.07  3.000
 1L1  H22  C23  C22  110.40  3.000
 1L1  H21  C23  C22  109.16  3.000
 1L1  C24  C23  C22  111.40  3.000
 1L1  H24  C24  H23  106.48  3.000
 1L1  H24  C24  C25  108.88  3.000
 1L1  H23  C24  C25  109.77  3.000
 1L1  H24  C24  C23  109.55  3.000
 1L1  H23  C24  C23  110.07  3.000
 1L1  C25  C24  C23  111.94  3.000
 1L1  H25  C25  C26  108.42  3.000
 1L1  H25  C25  C24  107.54  3.000
 1L1  C26  C25  C24  109.46  3.000
 1L1  H25  C25  C20  108.07  3.000
 1L1  C26  C25  C20  112.59  3.000
 1L1  C24  C25  C20  110.60  3.000
 1L1  H27  C26  H26  106.05  3.000
 1L1  H27  C26  C27  109.39  3.000
 1L1  H26  C26  C27  109.58  3.000
 1L1  H27  C26  C25  108.82  3.000
 1L1  H26  C26  C25  110.87  3.000
 1L1  C27  C26  C25  111.95  3.000
 1L1  H29  C27  H28  106.41  3.000
 1L1  H29  C27  C26  109.35  3.000
 1L1  H28  C27  C26  110.08  3.000
 1L1  H29  C27  C22  109.21  3.000
 1L1  H28  C27  C22  110.35  3.000
 1L1  C26  C27  C22  111.30  3.000
 1L1  O31  S28  O30  118.78  3.000
 1L1  O31  S28  N29  105.34  3.000
 1L1  O30  S28  N29  107.94  3.000
 1L1  O31  S28  N19  113.23  3.000
 1L1  O30  S28  N19  105.44  3.000
 1L1  N29  S28  N19  105.26  3.000
 1L1  H31  N29  H30  112.23  3.000
 1L1  H31  N29  S28  114.53  3.000
 1L1  H30  N29  S28  114.93  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
 1L1  Var_01  C25  C24  C23  C22   56.06  30.0  1
 1L1  Var_02  C25  C26  C27  C22  -56.27  30.0  1
 1L1  Var_03  C26  C27  C22  C23   54.79  30.0  1
 1L1  Var_04  C27  C22  C23  C24  -54.73  30.0  1
 1L1  Var_05  N29  S28  N19  C18   77.04  30.0  1
 1L1  Var_06  H30  N29  S28  N19  -84.63  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
 1L1  chir_01  C18  C17  N19  C20  positiv
 1L1  chir_02  C25  C26  C20  C24  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
 1L1  plan-1  C17  0.020
 1L1  plan-1  C18  0.020
 1L1  plan-1  O21  0.020
 1L1  plan-1  OXT  0.020

