# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 11:04:17 2021
#   Inital geometry file: a 58 line input string
#   Ligand name: ~{N}-oxidanylbicyclo[2.2.1]heptane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)C12CCC(CC1)C2
#
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
 L5W  L5W  ~{N}-oxidanylbicyclo[2.2.1]heptane-1-carboxamide  ligand  24  11  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L5W
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
 L5W  C4   C  CH1   0  -0.258   9.8882  39.2307  -1.0745
 L5W  C5   C  CH2   0  -0.430  11.2634  38.8330  -1.6237
 L5W  C6   C  CH2   0  -0.464  10.9540  38.3950  -3.0784
 L5W  C7   C  CH2   0  -0.409   9.2250  39.8441  -2.3092
 L5W  C    C  C     0   0.534   8.8239  38.6934  -4.5651
 L5W  O    O  OH1   0  -0.545   9.1237  38.1156  -6.8271
 L5W  C1   C  CT    0  -0.231   9.4303  38.6022  -3.1873
 L5W  C2   C  CH2   0  -0.421   8.7535  37.5072  -2.3309
 L5W  C3   C  CH2   0  -0.434   9.0586  37.9563  -0.8794
 L5W  O1   O  O     0  -0.484   7.7481  39.2308  -4.7752
 L5W  H1   H  HCH1  0   0.226   9.9330  39.8699  -0.1923
 L5W  H2   H  HCH2  0   0.231  11.7260  38.0385  -1.0360
 L5W  H3   H  HCH2  0   0.238  11.9474  39.6829  -1.6152
 L5W  H4   H  HCH2  0   0.242  11.2442  37.3591  -3.2684
 L5W  H5   H  HCH2  0   0.249  11.4902  39.0248  -3.7918
 L5W  H6   H  HCH2  0   0.241   9.7466  40.7261  -2.6890
 L5W  H7   H  HCH2  0   0.241   8.1731  40.0931  -2.1597
 L5W  H8   H  HNH1  0   0.422  10.4197  37.6268  -5.3715
 L5W  H9   H  HOH1  0   0.476   8.5426  37.3512  -6.9383
 L5W  H10  H  HCH2  0   0.244   7.6782  37.4808  -2.5149
 L5W  H11  H  HCH2  0   0.239   9.1499  36.5180  -2.5667
 L5W  H12  H  HCH2  0   0.237   8.1341  38.1750  -0.3422
 L5W  H13  H  HCH2  0   0.231   9.5959  37.1971  -0.3082
 L5W  N    N  NH1   0  -0.377   9.5435  38.1002  -5.5330

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
 L5W  O   N    single  1.361  0.020  1.361
 L5W  N   C    single  1.344  0.020  1.344
 L5W  O1  C    double  1.221  0.020  1.221
 L5W  C   C1   single  1.508  0.020  1.508
 L5W  C1  C6   single  1.542  0.020  1.542
 L5W  C1  C7   single  1.535  0.020  1.535
 L5W  C1  C2   single  1.546  0.020  1.546
 L5W  C6  C5   single  1.550  0.020  1.550
 L5W  C7  C4   single  1.530  0.020  1.530
 L5W  C2  C3   single  1.550  0.020  1.550
 L5W  C5  C4   single  1.533  0.020  1.533
 L5W  C4  C3   single  1.533  0.020  1.533
 L5W  C4  H1   single  0.970  0.020  1.090
 L5W  C5  H2   single  0.970  0.020  1.090
 L5W  C5  H3   single  0.970  0.020  1.090
 L5W  C6  H4   single  0.970  0.020  1.090
 L5W  C6  H5   single  0.970  0.020  1.090
 L5W  C7  H6   single  0.970  0.020  1.090
 L5W  C7  H7   single  0.970  0.020  1.090
 L5W  N   H8   single  0.860  0.020  1.020
 L5W  O   H9   single  0.850  0.020  0.980
 L5W  C2  H10  single  0.970  0.020  1.090
 L5W  C2  H11  single  0.970  0.020  1.090
 L5W  C3  H12  single  0.970  0.020  1.090
 L5W  C3  H13  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
 L5W  H1   C4  C3   113.99  3.000
 L5W  H1   C4  C7   115.84  3.000
 L5W  C3   C4  C7   101.62  3.000
 L5W  H1   C4  C5   113.89  3.000
 L5W  C3   C4  C5   108.38  3.000
 L5W  C7   C4  C5   101.75  3.000
 L5W  H3   C5  H2   107.30  3.000
 L5W  H3   C5  C6   110.64  3.000
 L5W  H2   C5  C6   112.60  3.000
 L5W  H3   C5  C4   110.94  3.000
 L5W  H2   C5  C4   112.10  3.000
 L5W  C6   C5  C4   103.32  3.000
 L5W  H5   C6  H4   107.62  3.000
 L5W  H5   C6  C1   111.20  3.000
 L5W  H4   C6  C1   112.20  3.000
 L5W  H5   C6  C5   110.61  3.000
 L5W  H4   C6  C5   112.21  3.000
 L5W  C1   C6  C5   103.04  3.000
 L5W  H7   C7  H6   108.87  3.000
 L5W  H7   C7  C1   113.08  3.000
 L5W  H6   C7  C1   112.98  3.000
 L5W  H7   C7  C4   113.50  3.000
 L5W  H6   C7  C4   113.40  3.000
 L5W  C1   C7  C4    94.55  3.000
 L5W  O1   C   C1   122.56  3.000
 L5W  C1   C   N    114.58  3.000
 L5W  O1   C   N    122.83  3.000
 L5W  H9   O   N    106.61  3.000
 L5W  C2   C1  C    111.89  3.000
 L5W  C2   C1  C7   101.40  3.000
 L5W  C    C1  C7   114.84  3.000
 L5W  C2   C1  C6   107.36  3.000
 L5W  C7   C1  C6   101.57  3.000
 L5W  C    C1  C6   118.04  3.000
 L5W  H11  C2  H10  107.43  3.000
 L5W  H11  C2  C3   113.17  3.000
 L5W  H10  C2  C3   111.04  3.000
 L5W  H11  C2  C1   111.30  3.000
 L5W  H10  C2  C1   110.79  3.000
 L5W  C3   C2  C1   103.14  3.000
 L5W  H13  C3  H12  107.39  3.000
 L5W  H13  C3  C2   112.67  3.000
 L5W  H12  C3  C2   110.63  3.000
 L5W  H13  C3  C4   112.24  3.000
 L5W  H12  C3  C4   110.76  3.000
 L5W  C2   C3  C4   103.19  3.000
 L5W  H8   N   O    115.18  3.000
 L5W  H8   N   C    123.83  3.000
 L5W  O    N   C    120.98  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
 L5W  CONST_01  C1  C   N   O   180.00   0.0  0
 L5W  CONST_02  H8  N   C   C1    0.00   0.0  0
 L5W  CONST_03  O1  C   N   O     0.00   0.0  0
 L5W  Var_01    C1  C6  C5  C4    0.23  30.0  1
 L5W  Var_02    C1  C2  C3  C4   -0.96  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
 L5W  chir_01  C4  C7  C5  C3  positiv
 L5W  chir_02  C1  C6  C7  C2  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
 L5W  plan-1  C   0.020
 L5W  plan-1  O   0.020
 L5W  plan-1  C1  0.020
 L5W  plan-1  O1  0.020
 L5W  plan-1  H8  0.020
 L5W  plan-1  N   0.020

