# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 07:03:19 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: N-cyclohexylformamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CNC1CCCCC1
#
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
 CXF  CXF  'N-cyclohexylformamide    '  ligand  22  9  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CXF
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
 CXF  C1   C  CH1   0  -0.056  -0.2326   0.0509  -0.2523
 CXF  C2   C  CH2   0  -0.444  -1.3794  -0.0425   0.7495
 CXF  C3   C  CH2   0  -0.438  -0.9908   0.5742   2.0904
 CXF  C4   C  CH2   0  -0.431   0.2801  -0.0546   2.6515
 CXF  C5   C  CH2   0  -0.439   1.4248   0.0346   1.6480
 CXF  C6   C  CH2   0  -0.423   1.0387  -0.5863   0.3090
 CXF  N8   N  NH1   0  -0.594  -0.6217  -0.5552  -1.5126
 CXF  C7   C  C1    0   0.247  -0.1571  -0.1786  -2.7072
 CXF  O9   O  O     0  -0.502   0.6048   0.7524  -2.9146
 CXF  H1   H  HCH1  0   0.236  -0.0344   1.1085  -0.4494
 CXF  H21  H  HCH2  0   0.241  -2.2654   0.4533   0.3450
 CXF  H22  H  HCH2  0   0.218  -1.6446  -1.0960   0.8987
 CXF  H31  H  HCH2  0   0.215  -0.8356   1.6507   1.9614
 CXF  H32  H  HCH2  0   0.234  -1.8156   0.4645   2.7977
 CXF  H41  H  HCH2  0   0.230   0.5588   0.4327   3.5888
 CXF  H42  H  HCH2  0   0.211   0.0890  -1.1059   2.8913
 CXF  H51  H  HCH2  0   0.214   1.6936   1.0857   1.4964
 CXF  H52  H  HCH2  0   0.233   2.3173  -0.4576   2.0405
 CXF  H61  H  HCH2  0   0.213   0.8678  -1.6610   0.4365
 CXF  H62  H  HCH2  0   0.236   1.8525  -0.4779  -0.4119
 CXF  HN8  H  HNH1  0   0.400  -1.2050  -1.3774  -1.4833
 CXF  H7   H  H     0   0.200  -0.5520  -0.8085  -3.5190

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
 CXF  C1  C2   single  1.526  0.020  1.526
 CXF  C1  C6   single  1.529  0.020  1.529
 CXF  C1  N8   single  1.452  0.020  1.452
 CXF  C1  H1   single  0.970  0.020  1.090
 CXF  C2  C3   single  1.526  0.020  1.526
 CXF  C2  H21  single  0.970  0.020  1.090
 CXF  C2  H22  single  0.970  0.020  1.090
 CXF  C3  C4   single  1.525  0.020  1.525
 CXF  C3  H31  single  0.970  0.020  1.090
 CXF  C3  H32  single  0.970  0.020  1.090
 CXF  C4  C5   single  1.525  0.020  1.525
 CXF  C4  H41  single  0.970  0.020  1.090
 CXF  C4  H42  single  0.970  0.020  1.090
 CXF  C5  C6   single  1.526  0.020  1.526
 CXF  C5  H51  single  0.970  0.020  1.090
 CXF  C5  H52  single  0.970  0.020  1.090
 CXF  C6  H61  single  0.970  0.020  1.090
 CXF  C6  H62  single  0.970  0.020  1.090
 CXF  N8  C7   single  1.336  0.020  1.336
 CXF  N8  HN8  single  0.860  0.020  1.020
 CXF  C7  O9   double  1.221  0.020  1.221
 CXF  C7  H7   single  0.930  0.020  1.080

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
 CXF  H1   C1  N8   107.21  3.000
 CXF  H1   C1  C6   108.57  3.000
 CXF  N8   C1  C6   111.57  3.000
 CXF  H1   C1  C2   108.28  3.000
 CXF  N8   C1  C2   110.07  3.000
 CXF  C6   C1  C2   111.01  3.000
 CXF  H22  C2  H21  106.87  3.000
 CXF  H22  C2  C3   109.28  3.000
 CXF  H21  C2  C3   110.38  3.000
 CXF  H22  C2  C1   109.26  3.000
 CXF  H21  C2  C1   109.79  3.000
 CXF  C3   C2  C1   111.15  3.000
 CXF  H32  C3  H31  106.38  3.000
 CXF  H32  C3  C4   110.47  3.000
 CXF  H31  C3  C4   109.30  3.000
 CXF  H32  C3  C2   109.64  3.000
 CXF  H31  C3  C2   109.26  3.000
 CXF  C4   C3  C2   111.64  3.000
 CXF  H42  C4  H41  106.55  3.000
 CXF  H42  C4  C5   109.34  3.000
 CXF  H41  C4  C5   110.31  3.000
 CXF  H42  C4  C3   109.33  3.000
 CXF  H41  C4  C3   110.14  3.000
 CXF  C5   C4  C3   111.06  3.000
 CXF  H52  C5  H51  106.36  3.000
 CXF  H52  C5  C6   109.80  3.000
 CXF  H51  C5  C6   109.34  3.000
 CXF  H52  C5  C4   110.52  3.000
 CXF  H51  C5  C4   109.35  3.000
 CXF  C6   C5  C4   111.33  3.000
 CXF  H62  C6  H61  106.88  3.000
 CXF  H62  C6  C5   110.50  3.000
 CXF  H61  C6  C5   109.67  3.000
 CXF  H62  C6  C1   109.62  3.000
 CXF  H61  C6  C1   108.77  3.000
 CXF  C5   C6  C1   111.29  3.000
 CXF  HN8  N8  C7   117.18  3.000
 CXF  HN8  N8  C1   118.05  3.000
 CXF  C7   N8  C1   124.43  3.000
 CXF  H7   C7  O9   122.34  3.000
 CXF  H7   C7  N8   111.93  3.000
 CXF  O9   C7  N8   125.73  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
 CXF  CONST_01  O9   C7  N8  C1    0.00   0.0  0
 CXF  CONST_02  HN8  N8  C7  O9  180.00   0.0  0
 CXF  Var_01    C4   C3  C2  C1  -55.36  30.0  1
 CXF  Var_02    C4   C5  C6  C1   55.60  30.0  1
 CXF  Var_03    C5   C4  C3  C2   55.12  30.0  1
 CXF  Var_04    C6   C5  C4  C3  -55.15  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
 CXF  chir_01  C1  C2  C6  N8  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
 CXF  plan-1  C1   0.020
 CXF  plan-1  N8   0.020
 CXF  plan-1  C7   0.020
 CXF  plan-1  O9   0.020
 CXF  plan-1  HN8  0.020
 CXF  plan-1  H7   0.020

