# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 00:35:45 2022
#   Inital geometry file: a 59 line input string
#   Ligand name: 1-(methanesulfonyl)piperidin-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)N1CCC(O)CC1
#
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
 LPU  LPU  "1-(methanesulfonyl)piperidin-4-ol"
  ligand  24  11  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LPU
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
 LPU  N1   N  N     0  -0.580  67.4490   2.9985  82.8759
 LPU  C4   C  CH1   0   0.078  66.1670   0.5944  84.0669
 LPU  C5   C  CH2   0  -0.488  65.4770   1.5468  83.0884
 LPU  C6   C  CH2   0  -0.318  66.4645   2.1943  82.1333
 LPU  C1   C  CH3   0  -0.799  66.0645   5.3391  83.3170
 LPU  S1   S  S     0   1.344  67.5193   4.6125  82.5857
 LPU  O1   O  OS    0  -0.667  68.6789   5.1262  83.3009
 LPU  O2   O  OS    0  -0.665  67.4338   4.8094  81.1459
 LPU  C2   C  CH2   0  -0.289  67.7778   2.5401  84.2339
 LPU  C3   C  CH2   0  -0.525  67.6204   1.0304  84.2873
 LPU  O3   O  OH1   0  -0.668  66.0958  -0.7150  83.5402
 LPU  H1   H  HCH1  0   0.209  65.6362   0.6452  85.0269
 LPU  H2   H  HCH2  0   0.248  64.9581   2.3294  83.6472
 LPU  H3   H  HCH2  0   0.259  64.7111   1.0113  82.5238
 LPU  H4   H  HCH2  0   0.270  65.9386   2.8212  81.4143
 LPU  H5   H  HCH2  0   0.257  66.9934   1.4368  81.5501
 LPU  H6   H  HCH3  0   0.287  66.0508   5.1304  84.3846
 LPU  H7   H  HCH3  0   0.301  66.1030   6.4148  83.1524
 LPU  H8   H  HCH3  0   0.287  65.1749   4.9269  82.8445
 LPU  H9   H  HCH2  0   0.270  68.8051   2.8120  84.4667
 LPU  H10  H  HCH2  0   0.237  67.1330   3.0049  84.9906
 LPU  H11  H  HCH2  0   0.262  67.9912   0.6716  85.2492
 LPU  H12  H  HCH2  0   0.246  68.2529   0.5809  83.5164
 LPU  H13  H  HOH1  0   0.447  66.5593  -1.3074  84.1411

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
 LPU  O2  S1   double  1.456  0.020  1.456
 LPU  C6  N1   single  1.472  0.020  1.472
 LPU  C6  C5   single  1.519  0.020  1.519
 LPU  S1  N1   single  1.641  0.020  1.641
 LPU  S1  O1   double  1.456  0.020  1.456
 LPU  S1  C1   single  1.783  0.020  1.783
 LPU  N1  C2   single  1.471  0.020  1.471
 LPU  C5  C4   single  1.530  0.020  1.530
 LPU  O3  C4   single  1.413  0.020  1.413
 LPU  C4  C3   single  1.533  0.020  1.533
 LPU  C2  C3   single  1.519  0.020  1.519
 LPU  C4  H1   single  0.970  0.020  1.090
 LPU  C5  H2   single  0.970  0.020  1.090
 LPU  C5  H3   single  0.970  0.020  1.090
 LPU  C6  H4   single  0.970  0.020  1.090
 LPU  C6  H5   single  0.970  0.020  1.090
 LPU  C1  H6   single  0.970  0.020  1.090
 LPU  C1  H7   single  0.970  0.020  1.090
 LPU  C1  H8   single  0.970  0.020  1.090
 LPU  C2  H9   single  0.970  0.020  1.090
 LPU  C2  H10  single  0.970  0.020  1.090
 LPU  C3  H11  single  0.970  0.020  1.090
 LPU  C3  H12  single  0.970  0.020  1.090
 LPU  O3  H13  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
 LPU  C2   N1  S1   117.40  3.000
 LPU  C2   N1  C6   116.42  3.000
 LPU  S1   N1  C6   118.47  3.000
 LPU  H1   C4  O3   110.14  3.000
 LPU  H1   C4  C3   108.62  3.000
 LPU  O3   C4  C3   111.40  3.000
 LPU  H1   C4  C5   108.20  3.000
 LPU  C3   C4  C5   110.02  3.000
 LPU  O3   C4  C5   108.41  3.000
 LPU  H3   C5  H2   106.42  3.000
 LPU  H3   C5  C6   109.88  3.000
 LPU  H2   C5  C6   108.97  3.000
 LPU  H3   C5  C4   109.99  3.000
 LPU  H2   C5  C4   109.45  3.000
 LPU  C6   C5  C4   111.98  3.000
 LPU  H5   C6  H4   106.28  3.000
 LPU  H5   C6  C5   110.78  3.000
 LPU  H4   C6  C5   110.28  3.000
 LPU  H5   C6  N1   108.92  3.000
 LPU  H4   C6  N1   109.96  3.000
 LPU  C5   C6  N1   110.52  3.000
 LPU  H8   C1  H7   109.72  3.000
 LPU  H8   C1  H6   110.07  3.000
 LPU  H7   C1  H6   109.77  3.000
 LPU  H8   C1  S1   109.54  3.000
 LPU  H7   C1  S1   108.16  3.000
 LPU  H6   C1  S1   109.55  3.000
 LPU  O2   S1  O1   119.00  3.000
 LPU  O1   S1  C1   107.73  3.000
 LPU  O2   S1  C1   107.61  3.000
 LPU  C1   S1  N1   107.05  3.000
 LPU  O1   S1  N1   107.11  3.000
 LPU  O2   S1  N1   107.78  3.000
 LPU  H10  C2  H9   107.55  3.000
 LPU  H10  C2  C3   109.62  3.000
 LPU  H9   C2  C3   109.81  3.000
 LPU  H10  C2  N1   111.92  3.000
 LPU  H9   C2  N1   109.32  3.000
 LPU  C3   C2  N1   108.61  3.000
 LPU  H12  C3  H11  106.83  3.000
 LPU  H12  C3  C2   108.89  3.000
 LPU  H11  C3  C2   108.81  3.000
 LPU  H12  C3  C4   109.27  3.000
 LPU  H11  C3  C4   110.81  3.000
 LPU  C2   C3  C4   112.08  3.000
 LPU  H13  O3  C4   108.26  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
 LPU  Var_01  C4   C5  C6  N1   -61.43  30.0  1
 LPU  Var_02  C4   C3  C2  N1   -64.65  30.0  1
 LPU  Var_03  C2   N1  C6  C5    30.28  30.0  1
 LPU  Var_04  C3   C2  N1  C6    29.78  30.0  1
 LPU  Var_05  S1   N1  C6  C5  -118.36  30.0  1
 LPU  Var_06  C3   C2  N1  S1   178.77  30.0  1
 LPU  Var_07  H2   C5  C6  N1    59.80  30.0  1
 LPU  Var_08  H3   C5  C6  N1   176.03  30.0  1
 LPU  Var_09  H11  C3  C2  N1   172.45  30.0  1
 LPU  Var_10  H12  C3  C2  N1    56.36  30.0  1
 LPU  Var_11  H4   C6  C5  C4   176.78  30.0  1
 LPU  Var_12  H5   C6  C5  C4    59.39  30.0  1
 LPU  Var_13  H9   C2  C3  C4   175.86  30.0  1
 LPU  Var_14  H10  C2  C3  C4    57.92  30.0  1
 LPU  Var_15  H9   C2  N1  C6   149.58  30.0  1
 LPU  Var_16  H10  C2  N1  C6   -91.38  30.0  1
 LPU  Var_17  H4   C6  N1  C2   152.27  30.0  1
 LPU  Var_18  H5   C6  N1  C2   -91.64  30.0  1
 LPU  Var_19  O2   S1  N1  C6   -43.25  30.0  2
 LPU  Var_20  O1   S1  N1  C6  -172.40  30.0  2
 LPU  Var_21  C1   S1  N1  C6    72.27  30.0  2
 LPU  Var_22  C2   N1  S1  C1   -76.07  30.0  3
 LPU  Var_23  C2   N1  S1  O1    39.25  30.0  3
 LPU  Var_24  C2   N1  S1  O2   168.41  30.0  3
 LPU  Var_25  H4   C6  N1  S1     3.62  30.0  1
 LPU  Var_26  H5   C6  N1  S1   119.71  30.0  1
 LPU  Var_27  H9   C2  N1  S1   -61.43  30.0  1
 LPU  Var_28  H10  C2  N1  S1    57.61  30.0  1
 LPU  Var_29  H6   C1  S1  N1    59.24  30.0  3
 LPU  Var_30  H7   C1  S1  N1   178.86  30.0  3
 LPU  Var_31  H8   C1  S1  N1   -61.59  30.0  3
 LPU  Var_32  H6   C1  S1  O1   -55.67  30.0  3
 LPU  Var_33  H7   C1  S1  O1    63.95  30.0  3
 LPU  Var_34  H8   C1  S1  O1  -176.50  30.0  3
 LPU  Var_35  H6   C1  S1  O2   174.87  30.0  3
 LPU  Var_36  H7   C1  S1  O2   -65.51  30.0  3
 LPU  Var_37  H8   C1  S1  O2    54.04  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
 LPU  chir_01  C4  C5  O3  C3  negativ

