# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 22:07:20 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 1-[(2-cyclopentylethyl)sulfonyl]pyrrolidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[S](=O)(CCC1CCCC1)N2CCCC2
#
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
 6FR  6FR  1-[(2-cyclopentylethyl)sulfonyl]pyrrolidine  ligand  36  15  .  2021-08-05  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6FR
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
 6FR  O1   O  OS    0  -0.676  -1.0716  -1.4059   1.6692
 6FR  C3   C  CH2   0  -0.445   5.1180   0.3791  -0.1291
 6FR  C5   C  CH2   0  -0.429   1.5162  -0.8029  -0.1215
 6FR  C7   C  CH2   0  -0.268  -3.0556   0.0893  -1.2913
 6FR  C8   C  CH2   0  -0.481  -3.6238   1.4992  -1.1602
 6FR  C9   C  CH2   0  -0.472  -3.9930   1.6034   0.3159
 6FR  S    S  S     0   1.373  -1.1941  -1.0995   0.2492
 6FR  O    O  OS    0  -0.674  -1.2666  -2.1964  -0.7082
 6FR  N    N  NR5   0  -0.593  -2.5420  -0.1994   0.0598
 6FR  C10  C  CH2   0  -0.268  -2.8457   0.8807   1.0084
 6FR  C6   C  CH2   0  -0.625   0.1912  -0.0565  -0.2031
 6FR  C1   C  CR15  0  -0.233   2.6941   0.0946  -0.4785
 6FR  C2   C  CH2   0  -0.434   4.0342  -0.6599  -0.4944
 6FR  C4   C  CH2   0  -0.447   4.3640   1.6940   0.1298
 6FR  C    C  CH2   0  -0.433   2.9494   1.2509   0.4890
 6FR  H2   H  HCH2  0   0.228   5.8652   0.4903  -0.9153
 6FR  H3   H  HCH2  0   0.239   1.6599  -1.1974   0.8883
 6FR  H4   H  HCH2  0   0.251   1.4918  -1.6585  -0.8006
 6FR  H5   H  HCH2  0   0.255  -3.8276  -0.6360  -1.5528
 6FR  H6   H  HCH2  0   0.251  -2.2776   0.0346  -2.0546
 6FR  H7   H  HCH2  0   0.243  -2.8550   2.2355  -1.4041
 6FR  H8   H  HCH2  0   0.259  -4.4668   1.6624  -1.8301
 6FR  H9   H  HCH2  0   0.257  -4.0911   2.6314   0.6619
 6FR  H10  H  HCH2  0   0.245  -4.9357   1.0903   0.5163
 6FR  H11  H  HCH2  0   0.236  -1.9966   1.5605   1.1437
 6FR  H12  H  HCH2  0   0.265  -3.1221   0.4787   1.9813
 6FR  H13  H  HCH2  0   0.291   0.1671   0.7988   0.4744
 6FR  H14  H  HCH2  0   0.287   0.0042   0.3068  -1.2162
 6FR  H15  H  HCR5  0   0.226   2.5182   0.5178  -1.4752
 6FR  H16  H  HCH2  0   0.232   4.2144  -1.1329  -1.4608
 6FR  H17  H  HCH2  0   0.221   4.0128  -1.4627   0.2478
 6FR  H18  H  HCH2  0   0.229   4.8321   2.3038   0.9038
 6FR  H19  H  HCH2  0   0.219   4.3347   2.3004  -0.7793
 6FR  H20  H  HCH2  0   0.233   2.2188   2.0582   0.4098
 6FR  H21  H  HCH2  0   0.214   2.9190   0.8802   1.5200
 6FR  H1   H  HCH2  0   0.225   5.6531   0.0662   0.7690

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
 6FR  O    S    double  1.458  0.020  1.458
 6FR  C10  C9   single  1.523  0.020  1.523
 6FR  C10  N    single  1.469  0.020  1.469
 6FR  C9   C8   single  1.525  0.020  1.525
 6FR  N    S    single  1.632  0.020  1.632
 6FR  N    C7   single  1.474  0.020  1.474
 6FR  S    O1   double  1.458  0.020  1.458
 6FR  S    C6   single  1.792  0.020  1.792
 6FR  C8   C7   single  1.526  0.020  1.526
 6FR  C5   C6   single  1.523  0.020  1.523
 6FR  C5   C1   single  1.523  0.020  1.523
 6FR  C    C1   single  1.529  0.020  1.529
 6FR  C    C4   single  1.525  0.020  1.525
 6FR  C1   C2   single  1.538  0.020  1.538
 6FR  C4   C3   single  1.538  0.020  1.538
 6FR  C2   C3   single  1.545  0.020  1.545
 6FR  C3   H1   single  0.970  0.020  1.090
 6FR  C3   H2   single  0.970  0.020  1.090
 6FR  C5   H3   single  0.970  0.020  1.090
 6FR  C5   H4   single  0.970  0.020  1.090
 6FR  C7   H5   single  0.970  0.020  1.090
 6FR  C7   H6   single  0.970  0.020  1.090
 6FR  C8   H7   single  0.970  0.020  1.090
 6FR  C8   H8   single  0.970  0.020  1.090
 6FR  C9   H9   single  0.970  0.020  1.090
 6FR  C9   H10  single  0.970  0.020  1.090
 6FR  C10  H11  single  0.970  0.020  1.090
 6FR  C10  H12  single  0.970  0.020  1.090
 6FR  C6   H13  single  0.970  0.020  1.090
 6FR  C6   H14  single  0.970  0.020  1.090
 6FR  C1   H15  single  0.970  0.020  1.090
 6FR  C2   H16  single  0.970  0.020  1.090
 6FR  C2   H17  single  0.970  0.020  1.090
 6FR  C4   H18  single  0.970  0.020  1.090
 6FR  C4   H19  single  0.970  0.020  1.090
 6FR  C    H20  single  0.970  0.020  1.090
 6FR  C    H21  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
 6FR  H2   C3   H1   106.65  3.000
 6FR  H2   C3   C4   111.73  3.000
 6FR  H1   C3   C4   110.31  3.000
 6FR  H2   C3   C2   112.25  3.000
 6FR  H1   C3   C2   110.23  3.000
 6FR  C4   C3   C2   105.72  3.000
 6FR  H4   C5   H3   107.12  3.000
 6FR  H4   C5   C1   109.45  3.000
 6FR  H3   C5   C1   109.10  3.000
 6FR  H4   C5   C6   109.34  3.000
 6FR  H3   C5   C6   109.91  3.000
 6FR  C1   C5   C6   111.80  3.000
 6FR  H6   C7   H5   107.67  3.000
 6FR  H6   C7   N    112.51  3.000
 6FR  H5   C7   N    109.63  3.000
 6FR  H6   C7   C8   111.83  3.000
 6FR  H5   C7   C8   111.80  3.000
 6FR  N    C7   C8   103.41  3.000
 6FR  H8   C8   H7   107.85  3.000
 6FR  H8   C8   C9   113.44  3.000
 6FR  H7   C8   C9   109.91  3.000
 6FR  H8   C8   C7   111.95  3.000
 6FR  H7   C8   C7   109.98  3.000
 6FR  C9   C8   C7   103.67  3.000
 6FR  H10  C9   H9   107.91  3.000
 6FR  H10  C9   C10  110.13  3.000
 6FR  H9   C9   C10  111.81  3.000
 6FR  H10  C9   C8   110.76  3.000
 6FR  H9   C9   C8   113.18  3.000
 6FR  C10  C9   C8   103.03  3.000
 6FR  C6   S    N    106.75  3.000
 6FR  C6   S    O    108.09  3.000
 6FR  N    S    O    107.32  3.000
 6FR  C6   S    O1   107.66  3.000
 6FR  N    S    O1   107.36  3.000
 6FR  O    S    O1   119.06  3.000
 6FR  C10  N    S    120.08  3.000
 6FR  S    N    C7   120.15  3.000
 6FR  C10  N    C7   112.08  3.000
 6FR  H12  C10  H11  108.39  3.000
 6FR  H12  C10  N    110.98  3.000
 6FR  H11  C10  N    112.06  3.000
 6FR  H12  C10  C9   112.99  3.000
 6FR  H11  C10  C9   110.21  3.000
 6FR  N    C10  C9   102.18  3.000
 6FR  H14  C6   H13  108.14  3.000
 6FR  H14  C6   S    107.18  3.000
 6FR  H13  C6   S    106.40  3.000
 6FR  H14  C6   C5   111.20  3.000
 6FR  H13  C6   C5   111.71  3.000
 6FR  S    C6   C5   111.95  3.000
 6FR  H15  C1   C    108.06  3.000
 6FR  H15  C1   C2   108.63  3.000
 6FR  C    C1   C2   103.42  3.000
 6FR  H15  C1   C5   108.44  3.000
 6FR  C2   C1   C5   112.77  3.000
 6FR  C    C1   C5   115.24  3.000
 6FR  H17  C2   H16  106.63  3.000
 6FR  H17  C2   C1   109.64  3.000
 6FR  H16  C2   C1   111.46  3.000
 6FR  H17  C2   C3   110.30  3.000
 6FR  H16  C2   C3   112.66  3.000
 6FR  C1   C2   C3   106.19  3.000
 6FR  H19  C4   H18  106.95  3.000
 6FR  H19  C4   C    109.41  3.000
 6FR  H18  C4   C    113.16  3.000
 6FR  H19  C4   C3   110.33  3.000
 6FR  H18  C4   C3   112.77  3.000
 6FR  C    C4   C3   104.24  3.000
 6FR  H21  C    H20  107.44  3.000
 6FR  H21  C    C4   110.22  3.000
 6FR  H20  C    C4   112.88  3.000
 6FR  H21  C    C1   109.56  3.000
 6FR  H20  C    C1   113.67  3.000
 6FR  C4   C    C1   103.03  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
 6FR  Var_01  C1   C    C4  C3   -39.69  30.0  1
 6FR  Var_02  C9   C10  N   C7    19.89  30.0  1
 6FR  Var_03  N    C10  C9  C8   -35.77  30.0  1
 6FR  Var_04  C10  N    C7  C8     4.23  30.0  1
 6FR  Var_05  N    C7   C8  C9   -26.71  30.0  1
 6FR  Var_06  C4   C3   C2  C1     1.71  30.0  1
 6FR  Var_07  C    C4   C3  C2    23.33  30.0  1
 6FR  Var_08  N    S    C6  C5  -177.73  30.0  1
 6FR  Var_09  C1   C5   C6  S   -178.81  30.0  1

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
 6FR  chir_01  C1  C5  C  C2  negativ

