# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 21:42:26 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: cyclohexylcarbamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)NC1CCCCC1
#
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
 OHO  OHO  'cyclohexylcarbamic acid  '  ligand  23  10  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OHO
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
 OHO  N    N  NH1   0  -0.646   0.5566  -0.3267   1.1381
 OHO  C    C  C     0   0.671  -0.0431   0.1080   2.2571
 OHO  O    O  O     0  -0.524  -0.8649   1.0036   2.3144
 OHO  OXT  O  OH1   0  -0.626   0.3890  -0.5582   3.3368
 OHO  C1   C  CH1   0  -0.048   0.1917   0.1491  -0.1827
 OHO  C2   C  CH2   0  -0.444   1.3822   0.0079  -1.1262
 OHO  C3   C  CH2   0  -0.438   1.0323   0.4957  -2.5287
 OHO  C4   C  CH2   0  -0.430  -0.1953  -0.2178  -3.0851
 OHO  C5   C  CH2   0  -0.440  -1.3831  -0.0870  -2.1376
 OHO  C6   C  CH2   0  -0.425  -1.0318  -0.5799  -0.7376
 OHO  HN   H  HNH1  0   0.396   1.1490  -1.1410   1.1964
 OHO  HXT  H  HOH1  0   0.480  -0.0594  -0.2115   4.1188
 OHO  H1   H  HCH1  0   0.235  -0.0470   1.2127  -0.0920
 OHO  H21  H  HCH2  0   0.241   2.2353   0.5649  -0.7308
 OHO  H22  H  HCH2  0   0.218   1.6845  -1.0453  -1.1715
 OHO  H31  H  HCH2  0   0.214   0.8402   1.5736  -2.4979
 OHO  H32  H  HCH2  0   0.234   1.8884   0.3541  -3.1920
 OHO  H41  H  HCH2  0   0.230  -0.4496   0.1832  -4.0690
 OHO  H42  H  HCH2  0   0.211   0.0360  -1.2783  -3.2315
 OHO  H51  H  HCH2  0   0.213  -1.6933   0.9625  -2.0862
 OHO  H52  H  HCH2  0   0.232  -2.2413  -0.6428  -2.5220
 OHO  H61  H  HCH2  0   0.212  -0.8170  -1.6541  -0.7677
 OHO  H62  H  HCH2  0   0.235  -1.8790  -0.4451  -0.0607

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
 OHO  N    C    single  1.342  0.020  1.342
 OHO  N    C1   single  1.451  0.020  1.451
 OHO  N    HN   single  0.860  0.020  1.020
 OHO  C    O    double  1.217  0.020  1.217
 OHO  C    OXT  single  1.340  0.020  1.340
 OHO  OXT  HXT  single  0.850  0.020  0.980
 OHO  C1   C2   single  1.526  0.020  1.526
 OHO  C1   C6   single  1.529  0.020  1.529
 OHO  C1   H1   single  0.970  0.020  1.090
 OHO  C2   C3   single  1.526  0.020  1.526
 OHO  C2   H21  single  0.970  0.020  1.090
 OHO  C2   H22  single  0.970  0.020  1.090
 OHO  C3   C4   single  1.525  0.020  1.525
 OHO  C3   H31  single  0.970  0.020  1.090
 OHO  C3   H32  single  0.970  0.020  1.090
 OHO  C4   C5   single  1.525  0.020  1.525
 OHO  C4   H41  single  0.970  0.020  1.090
 OHO  C4   H42  single  0.970  0.020  1.090
 OHO  C5   C6   single  1.525  0.020  1.525
 OHO  C5   H51  single  0.970  0.020  1.090
 OHO  C5   H52  single  0.970  0.020  1.090
 OHO  C6   H61  single  0.970  0.020  1.090
 OHO  C6   H62  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
 OHO  HN   N    C1   117.73  3.000
 OHO  HN   N    C    118.40  3.000
 OHO  C1   N    C    122.72  3.000
 OHO  OXT  C    O    123.07  3.000
 OHO  OXT  C    N    111.51  3.000
 OHO  O    C    N    125.41  3.000
 OHO  HXT  OXT  C    108.92  3.000
 OHO  H1   C1   C6   108.62  3.000
 OHO  H1   C1   C2   108.15  3.000
 OHO  C6   C1   C2   110.85  3.000
 OHO  H1   C1   N    107.36  3.000
 OHO  C6   C1   N    112.05  3.000
 OHO  C2   C1   N    109.66  3.000
 OHO  H22  C2   H21  106.80  3.000
 OHO  H22  C2   C3   109.42  3.000
 OHO  H21  C2   C3   110.41  3.000
 OHO  H22  C2   C1   109.24  3.000
 OHO  H21  C2   C1   109.77  3.000
 OHO  C3   C2   C1   111.10  3.000
 OHO  H32  C3   H31  106.39  3.000
 OHO  H32  C3   C4   110.40  3.000
 OHO  H31  C3   C4   109.24  3.000
 OHO  H32  C3   C2   109.70  3.000
 OHO  H31  C3   C2   109.22  3.000
 OHO  C4   C3   C2   111.74  3.000
 OHO  H42  C4   H41  106.51  3.000
 OHO  H42  C4   C5   109.31  3.000
 OHO  H41  C4   C5   110.29  3.000
 OHO  H42  C4   C3   109.37  3.000
 OHO  H41  C4   C3   110.13  3.000
 OHO  C5   C4   C3   111.11  3.000
 OHO  H52  C5   H51  106.36  3.000
 OHO  H52  C5   C6   109.84  3.000
 OHO  H51  C5   C6   109.37  3.000
 OHO  H52  C5   C4   110.46  3.000
 OHO  H51  C5   C4   109.38  3.000
 OHO  C6   C5   C4   111.29  3.000
 OHO  H62  C6   H61  106.85  3.000
 OHO  H62  C6   C5   110.50  3.000
 OHO  H61  C6   C5   109.68  3.000
 OHO  H62  C6   C1   109.68  3.000
 OHO  H61  C6   C1   108.70  3.000
 OHO  C5   C6   C1   111.31  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
 OHO  CONST_01  HXT  OXT  C   N   180.00   0.0  0
 OHO  Var_01    C4   C3   C2  C1  -55.36  30.0  1
 OHO  Var_02    C4   C5   C6  C1   55.72  30.0  1
 OHO  Var_03    C5   C4   C3  C2   54.88  30.0  1
 OHO  Var_04    C6   C5   C4  C3  -54.90  30.0  1
 OHO  Var_05    C1   N    C   O    -6.11  30.0  2

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
 OHO  chir_01  C1  N  C2  C6  negativ

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
 OHO  plan-1  N    0.020
 OHO  plan-1  C    0.020
 OHO  plan-1  O    0.020
 OHO  plan-1  OXT  0.020
 OHO  plan-1  HXT  0.020

