# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 07:40:55 2021
#   Inital geometry file: a 75 line input string
#   Ligand name: N-cycloheptyl-N-methylmethanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C1CCCCCC1)[S](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
 VVJ  VVJ  N-cycloheptyl-N-methylmethanesulfonamide  ligand  32  13  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VVJ
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
 VVJ  N1   N  N     0  -0.584  -1.7210  38.1637  -58.7555
 VVJ  C4   C  CH2   0  -0.448   0.4645  35.5110  -58.1006
 VVJ  C5   C  CH2   0  -0.424   1.9674  35.4697  -58.3653
 VVJ  C6   C  CH2   0  -0.427   2.4382  36.2622  -59.5767
 VVJ  C7   C  CH2   0  -0.433   2.0319  37.7321  -59.5994
 VVJ  C8   C  CH2   0  -0.446   0.5315  37.9619  -59.7993
 VVJ  C1   C  CH3   0  -0.547  -2.3823  37.1314  -59.5414
 VVJ  C2   C  CH1   0  -0.086  -0.2740  38.0175  -58.5013
 VVJ  C3   C  CH2   0  -0.456  -0.0316  36.8424  -57.5316
 VVJ  S1   S  S     0   1.346  -2.4199  39.6479  -58.7057
 VVJ  O1   O  OS    0  -0.675  -3.8614  39.4496  -58.6212
 VVJ  O2   O  OS    0  -0.672  -1.7635  40.4163  -57.6559
 VVJ  C9   C  CH3   0  -0.801  -2.0974  40.4638  -60.2551
 VVJ  H2   H  HCH2  0   0.235   0.2317  34.7391  -57.3625
 VVJ  H3   H  HCH2  0   0.225   2.2763  34.4289  -58.4958
 VVJ  H4   H  HCH2  0   0.209   2.4876  35.8288  -57.4701
 VVJ  H5   H  HCH2  0   0.210   2.0580  35.7854  -60.4869
 VVJ  H6   H  HCH2  0   0.224   3.5283  36.1936  -59.6346
 VVJ  H7   H  HCH2  0   0.235   2.5635  38.2149  -60.4224
 VVJ  H8   H  HCH2  0   0.218   2.3755  38.2364  -58.6893
 VVJ  H9   H  HCH2  0   0.240   0.3863  38.9067  -60.3286
 VVJ  H10  H  HCH2  0   0.230   0.1387  37.1890  -60.4659
 VVJ  H11  H  HCH3  0   0.266  -2.0277  36.1611  -59.2012
 VVJ  H12  H  HCH3  0   0.271  -3.4556  37.1546  -59.3786
 VVJ  H13  H  HCH3  0   0.240  -2.1872  37.2089  -60.6135
 VVJ  H14  H  HCH1  0   0.267   0.0309  38.9198  -57.9728
 VVJ  H15  H  HCH2  0   0.238   0.6978  37.1699  -56.7852
 VVJ  H16  H  HCH2  0   0.249  -0.9560  36.6819  -56.9729
 VVJ  H17  H  HCH3  0   0.286  -1.0283  40.6188  -60.3739
 VVJ  H18  H  HCH3  0   0.287  -2.4845  39.8615  -61.0742
 VVJ  H19  H  HCH3  0   0.304  -2.6077  41.4257  -60.2370
 VVJ  H1   H  HCH2  0   0.218  -0.0807  35.2253  -59.0060

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
 VVJ  C8  C7   single  1.531  0.020  1.531
 VVJ  C8  C2   single  1.529  0.020  1.529
 VVJ  C7  C6   single  1.525  0.020  1.525
 VVJ  O1  S1   double  1.457  0.020  1.457
 VVJ  C1  N1   single  1.456  0.020  1.456
 VVJ  C6  C5   single  1.522  0.020  1.522
 VVJ  C9  S1   single  1.781  0.020  1.781
 VVJ  N1  S1   single  1.641  0.020  1.641
 VVJ  N1  C2   single  1.476  0.020  1.476
 VVJ  S1  O2   double  1.457  0.020  1.457
 VVJ  C2  C3   single  1.543  0.020  1.543
 VVJ  C5  C4   single  1.527  0.020  1.527
 VVJ  C4  C3   single  1.530  0.020  1.530
 VVJ  C4  H1   single  0.970  0.020  1.090
 VVJ  C4  H2   single  0.970  0.020  1.090
 VVJ  C5  H3   single  0.970  0.020  1.090
 VVJ  C5  H4   single  0.970  0.020  1.090
 VVJ  C6  H5   single  0.970  0.020  1.090
 VVJ  C6  H6   single  0.970  0.020  1.090
 VVJ  C7  H7   single  0.970  0.020  1.090
 VVJ  C7  H8   single  0.970  0.020  1.090
 VVJ  C8  H9   single  0.970  0.020  1.090
 VVJ  C8  H10  single  0.970  0.020  1.090
 VVJ  C1  H11  single  0.970  0.020  1.090
 VVJ  C1  H12  single  0.970  0.020  1.090
 VVJ  C1  H13  single  0.970  0.020  1.090
 VVJ  C2  H14  single  0.970  0.020  1.090
 VVJ  C3  H15  single  0.970  0.020  1.090
 VVJ  C3  H16  single  0.970  0.020  1.090
 VVJ  C9  H17  single  0.970  0.020  1.090
 VVJ  C9  H18  single  0.970  0.020  1.090
 VVJ  C9  H19  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
 VVJ  S1   N1  C2   120.11  3.000
 VVJ  C2   N1  C1   117.89  3.000
 VVJ  S1   N1  C1   117.64  3.000
 VVJ  H2   C4  H1   105.55  3.000
 VVJ  H2   C4  C3   107.11  3.000
 VVJ  H1   C4  C3   111.90  3.000
 VVJ  H2   C4  C5   107.92  3.000
 VVJ  H1   C4  C5   109.87  3.000
 VVJ  C3   C4  C5   114.02  3.000
 VVJ  H4   C5  H3   105.98  3.000
 VVJ  H4   C5  C6   109.43  3.000
 VVJ  H3   C5  C6   108.25  3.000
 VVJ  H4   C5  C4   108.47  3.000
 VVJ  H3   C5  C4   108.94  3.000
 VVJ  C6   C5  C4   115.37  3.000
 VVJ  H6   C6  H5   105.94  3.000
 VVJ  H6   C6  C7   108.98  3.000
 VVJ  H5   C6  C7   108.33  3.000
 VVJ  H6   C6  C5   108.52  3.000
 VVJ  H5   C6  C5   109.10  3.000
 VVJ  C7   C6  C5   115.54  3.000
 VVJ  H8   C7  H7   105.65  3.000
 VVJ  H8   C7  C8   110.28  3.000
 VVJ  H7   C7  C8   108.20  3.000
 VVJ  H8   C7  C6   110.34  3.000
 VVJ  H7   C7  C6   107.91  3.000
 VVJ  C8   C7  C6   114.06  3.000
 VVJ  H10  C8  H9   105.55  3.000
 VVJ  H10  C8  C2   110.74  3.000
 VVJ  H9   C8  C2   108.05  3.000
 VVJ  H10  C8  C7   109.00  3.000
 VVJ  H9   C8  C7   108.86  3.000
 VVJ  C2   C8  C7   114.27  3.000
 VVJ  H13  C1  H12  108.79  3.000
 VVJ  H13  C1  H11  108.18  3.000
 VVJ  H12  C1  H11  107.12  3.000
 VVJ  H13  C1  N1   113.47  3.000
 VVJ  H12  C1  N1   110.66  3.000
 VVJ  H11  C1  N1   108.39  3.000
 VVJ  H14  C2  C3   106.38  3.000
 VVJ  H14  C2  C8   107.14  3.000
 VVJ  C3   C2  C8   115.04  3.000
 VVJ  H14  C2  N1   106.01  3.000
 VVJ  C3   C2  N1   109.73  3.000
 VVJ  C8   C2  N1   111.95  3.000
 VVJ  H16  C3  H15  105.03  3.000
 VVJ  H16  C3  C2   107.49  3.000
 VVJ  H15  C3  C2   107.79  3.000
 VVJ  H16  C3  C4   109.68  3.000
 VVJ  H15  C3  C4   107.34  3.000
 VVJ  C2   C3  C4   118.68  3.000
 VVJ  C9   S1  O2   107.67  3.000
 VVJ  O2   S1  O1   118.39  3.000
 VVJ  C9   S1  O1   106.97  3.000
 VVJ  O2   S1  N1   107.87  3.000
 VVJ  C9   S1  N1   108.11  3.000
 VVJ  O1   S1  N1   107.46  3.000
 VVJ  H19  C9  H18  109.56  3.000
 VVJ  H19  C9  H17  109.69  3.000
 VVJ  H18  C9  H17  110.28  3.000
 VVJ  H19  C9  S1   107.78  3.000
 VVJ  H18  C9  S1   109.69  3.000
 VVJ  H17  C9  S1   109.80  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
 VVJ  Var_01  O1   S1  N1  C2  -164.55  30.0  3
 VVJ  Var_02  H11  C1  N1  C2    43.40  30.0  3
 VVJ  Var_03  H17  C9  S1  N1   -63.53  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
 VVJ  chir_01  C2  C8  N1  C3  negativ

