# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 05:58:18 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  34  16  .  2022-09-22  2022-11-17
;
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   0.561  -1.6657  -1.9903  -0.0325
 1L1  C18  C  CH1   0  -0.232  -0.6275  -0.8858   0.0772
 1L1  N19  N  NC1   0  -0.731  -1.0323   0.2918  -0.6638
 1L1  C20  C  CH2   0  -0.432   0.7180  -1.3995  -0.4524
 1L1  O21  O  O     0  -0.433  -2.4450  -2.0913  -0.9442
 1L1  C22  C  CH2   0  -0.430   4.5634   0.5126   0.3973
 1L1  C23  C  CH2   0  -0.432   4.2638   0.0410  -1.0217
 1L1  C24  C  CH2   0  -0.415   3.1064  -0.9527  -1.0446
 1L1  C25  C  CH1   0  -0.222   1.8473  -0.3727  -0.3984
 1L1  C26  C  CH2   0  -0.433   2.1586   0.0870   1.0257
 1L1  C27  C  CH2   0  -0.428   3.3132   1.0848   1.0562
 1L1  S28  S  S     0   1.492  -2.1529   1.2879   0.0141
 1L1  N29  N  NC2   0  -0.886  -1.2073   1.9946   1.1589
 1L1  O30  O  OS    0  -0.658  -2.5734   2.1866  -1.0467
 1L1  O31  O  OS    0  -0.666  -3.1794   0.5706   0.7539
 1L1  H15  H  HCH1  0   0.301  -0.5114  -0.6059   1.1264
 1L1  H16  H  HNC1  0   0.415  -1.2211   0.1335  -1.6485
 1L1  H17  H  HCH2  0   0.251   1.0040  -2.2824   0.1264
 1L1  H18  H  HCH2  0   0.247   0.5838  -1.7355  -1.4858
 1L1  H20  H  HCH2  0   0.226   5.3635   1.2568   0.3895
 1L1  H21  H  HCH2  0   0.209   4.0073   0.9052  -1.6441
 1L1  H22  H  HCH2  0   0.226   5.1530  -0.4097  -1.4690
 1L1  H23  H  HCH2  0   0.226   2.8916  -1.2545  -2.0738
 1L1  H24  H  HCH2  0   0.207   3.3961  -1.8637  -0.5069
 1L1  H25  H  HCH1  0   0.222   1.5421   0.5037  -0.9827
 1L1  H26  H  HCH2  0   0.232   1.2778   0.5393   1.4880
 1L1  H27  H  HCH2  0   0.208   2.4173  -0.7884   1.6346
 1L1  H28  H  HCH2  0   0.226   3.5269   1.3771   2.0871
 1L1  H29  H  HCH2  0   0.209   3.0129   1.9982   0.5312
 1L1  H30  H  HNC2  0   0.421  -1.7538   2.4664   1.8712
 1L1  H31  H  HNC2  0   0.414  -0.5053   2.6131   0.7686
 1L1  OXT  O  OH1   0  -0.587  -1.5685  -2.8549   0.9649
 1L1  HXT  H  HOH1  0   0.486  -2.1920  -3.5866   0.8391
 1L1  H19  H  HCH2  0   0.207   4.9303  -0.3324   0.9905

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  1.644  0.020  1.644
 1L1  O30  S28  double  1.452  0.020  1.452
 1L1  S28  O31  double  1.454  0.020  1.454
 1L1  S28  N19  single  1.645  0.020  1.645
 1L1  C17  O21  double  1.204  0.020  1.204
 1L1  C17  C18  single  1.520  0.020  1.520
 1L1  C18  N19  single  1.449  0.020  1.449
 1L1  C18  C20  single  1.535  0.020  1.535
 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  1.528  0.020  1.528
 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  single  1.324  0.020  1.324
 1L1  OXT  HXT  single  0.850  0.020  0.980

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  124.30  3.000
 1L1  OXT  C17  C18  111.72  3.000
 1L1  O21  C17  C18  123.91  3.000
 1L1  H15  C18  C20  108.92  3.000
 1L1  H15  C18  N19  108.23  3.000
 1L1  C20  C18  N19  109.91  3.000
 1L1  H15  C18  C17  109.16  3.000
 1L1  C20  C18  C17  109.31  3.000
 1L1  N19  C18  C17  111.27  3.000
 1L1  H16  N19  S28  111.55  3.000
 1L1  H16  N19  C18  114.92  3.000
 1L1  S28  N19  C18  118.13  3.000
 1L1  H18  C20  H17  106.48  3.000
 1L1  H18  C20  C25  109.29  3.000
 1L1  H17  C20  C25  109.31  3.000
 1L1  H18  C20  C18  108.72  3.000
 1L1  H17  C20  C18  108.47  3.000
 1L1  C25  C20  C18  114.27  3.000
 1L1  H20  C22  H19  106.49  3.000
 1L1  H20  C22  C27  110.36  3.000
 1L1  H19  C22  C27  109.27  3.000
 1L1  H20  C22  C23  110.35  3.000
 1L1  H19  C22  C23  109.33  3.000
 1L1  C27  C22  C23  110.92  3.000
 1L1  H22  C23  H21  106.46  3.000
 1L1  H22  C23  C24  110.03  3.000
 1L1  H21  C23  C24  109.13  3.000
 1L1  H22  C23  C22  110.40  3.000
 1L1  H21  C23  C22  109.31  3.000
 1L1  C24  C23  C22  111.37  3.000
 1L1  H24  C24  H23  106.50  3.000
 1L1  H24  C24  C25  108.98  3.000
 1L1  H23  C24  C25  109.91  3.000
 1L1  H24  C24  C23  109.47  3.000
 1L1  H23  C24  C23  110.05  3.000
 1L1  C25  C24  C23  111.79  3.000
 1L1  H25  C25  C26  108.23  3.000
 1L1  H25  C25  C24  107.88  3.000
 1L1  C26  C25  C24  109.88  3.000
 1L1  H25  C25  C20  108.22  3.000
 1L1  C26  C25  C20  112.69  3.000
 1L1  C24  C25  C20  109.80  3.000
 1L1  H27  C26  H26  106.59  3.000
 1L1  H27  C26  C27  109.40  3.000
 1L1  H26  C26  C27  109.31  3.000
 1L1  H27  C26  C25  108.97  3.000
 1L1  H26  C26  C25  110.76  3.000
 1L1  C27  C26  C25  111.67  3.000
 1L1  H29  C27  H28  106.42  3.000
 1L1  H29  C27  C26  109.16  3.000
 1L1  H28  C27  C26  109.98  3.000
 1L1  H29  C27  C22  109.30  3.000
 1L1  H28  C27  C22  110.35  3.000
 1L1  C26  C27  C22  111.49  3.000
 1L1  O31  S28  O30  118.19  3.000
 1L1  O31  S28  N29  105.29  3.000
 1L1  O30  S28  N29  114.14  3.000
 1L1  O31  S28  N19  113.06  3.000
 1L1  O30  S28  N19  105.71  3.000
 1L1  N29  S28  N19   98.94  3.000
 1L1  H31  N29  H30  111.08  3.000
 1L1  H31  N29  S28  113.11  3.000
 1L1  H30  N29  S28  112.27  3.000
 1L1  HXT  OXT  C17  110.36  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  CONST_01  HXT  OXT  C17  C18   180.00   0.0  0
 1L1  Var_01    C25  C24  C23  C22    55.96  30.0  1
 1L1  Var_02    C25  C26  C27  C22   -55.98  30.0  1
 1L1  Var_03    C26  C27  C22  C23    54.87  30.0  1
 1L1  Var_04    C27  C22  C23  C24   -54.81  30.0  1
 1L1  Var_05    N29  S28  N19  C18    73.96  30.0  1
 1L1  Var_06    H30  N29  S28  N19  -164.06  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
 1L1  plan-1  HXT  0.020

