# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 08:12:08 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: cyclohexyl isocyanide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [C-]#[N+]C1CCCCC1
#
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
 CYI  CYI  'cyclohexyl isocyanide    '  ligand  19  8  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CYI
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
 CYI  C1   C  CH2    0  -0.435   2.2005  -0.0013   0.3324
 CYI  C2   C  CH2    0  -0.444   1.5158   1.2599  -0.1828
 CYI  C3   C  CH2    0  -0.434   0.0272   1.2611   0.1504
 CYI  C4   C  CH1    0  -0.080  -0.6381   0.0000  -0.3999
 CYI  C5   C  CH2    0  -0.434   0.0323  -1.2682   0.1276
 CYI  C6   C  CH2    0  -0.443   1.5206  -1.2553  -0.2060
 CYI  N    N  N      1  -0.180  -2.0263  -0.0055  -0.0828
 CYI  C    C  C     -1  -0.171  -3.1564  -0.0082   0.1905
 CYI  H11  H  HCH2   0   0.236   3.2576   0.0034   0.0587
 CYI  H12  H  HCH2   0   0.216   2.1587  -0.0115   1.4266
 CYI  H21  H  HCH2   0   0.221   1.6459   1.3329  -1.2677
 CYI  H22  H  HCH2   0   0.241   1.9821   2.1496   0.2449
 CYI  H31  H  HCH2   0   0.252  -0.4595   2.1455  -0.2656
 CYI  H32  H  HCH2   0   0.232  -0.1130   1.2935   1.2352
 CYI  H4   H  HCH1   0   0.275  -0.5655   0.0095  -1.4918
 CYI  H51  H  HCH2   0   0.232  -0.1072  -1.3208   1.2117
 CYI  H52  H  HCH2   0   0.252  -0.4516  -2.1466  -0.3040
 CYI  H61  H  HCH2   0   0.221   1.6506  -1.3079  -1.2921
 CYI  H62  H  HCH2   0   0.241   1.9905  -2.1510   0.2051

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
 CYI  C1  C2   single  1.525  0.020  1.525
 CYI  C1  C6   single  1.525  0.020  1.525
 CYI  C1  H11  single  0.970  0.020  1.090
 CYI  C1  H12  single  0.970  0.020  1.090
 CYI  C2  C3   single  1.525  0.020  1.525
 CYI  C2  H21  single  0.970  0.020  1.090
 CYI  C2  H22  single  0.970  0.020  1.090
 CYI  C3  C4   single  1.528  0.020  1.528
 CYI  C3  H31  single  0.970  0.020  1.090
 CYI  C3  H32  single  0.970  0.020  1.090
 CYI  C4  C5   single  1.528  0.020  1.528
 CYI  C4  N    single  1.424  0.020  1.424
 CYI  C4  H4   single  0.970  0.020  1.090
 CYI  C5  C6   single  1.525  0.020  1.525
 CYI  C5  H51  single  0.970  0.020  1.090
 CYI  C5  H52  single  0.970  0.020  1.090
 CYI  C6  H61  single  0.970  0.020  1.090
 CYI  C6  H62  single  0.970  0.020  1.090
 CYI  N   C    triple  1.163  0.020  1.163

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
 CYI  H12  C1  H11  106.70  3.000
 CYI  H12  C1  C6   109.16  3.000
 CYI  H11  C1  C6   110.28  3.000
 CYI  H12  C1  C2   109.16  3.000
 CYI  H11  C1  C2   110.27  3.000
 CYI  C6   C1  C2   111.15  3.000
 CYI  H22  C2  H21  106.44  3.000
 CYI  H22  C2  C3   109.31  3.000
 CYI  H21  C2  C3   109.41  3.000
 CYI  H22  C2  C1   110.48  3.000
 CYI  H21  C2  C1   109.67  3.000
 CYI  C3   C2  C1   111.42  3.000
 CYI  H32  C3  H31  107.25  3.000
 CYI  H32  C3  C4   109.00  3.000
 CYI  H31  C3  C4   109.70  3.000
 CYI  H32  C3  C2   109.98  3.000
 CYI  H31  C3  C2   110.64  3.000
 CYI  C4   C3  C2   110.21  3.000
 CYI  H4   C4  N    106.67  3.000
 CYI  H4   C4  C5   108.82  3.000
 CYI  N    C4  C5   110.33  3.000
 CYI  H4   C4  C3   108.86  3.000
 CYI  N    C4  C3   110.33  3.000
 CYI  C5   C4  C3   111.68  3.000
 CYI  H52  C5  H51  107.25  3.000
 CYI  H52  C5  C6   110.66  3.000
 CYI  H51  C5  C6   109.97  3.000
 CYI  H52  C5  C4   109.68  3.000
 CYI  H51  C5  C4   109.02  3.000
 CYI  C6   C5  C4   110.21  3.000
 CYI  H62  C6  H61  106.44  3.000
 CYI  H62  C6  C5   109.31  3.000
 CYI  H61  C6  C5   109.41  3.000
 CYI  H62  C6  C1   110.48  3.000
 CYI  H61  C6  C1   109.68  3.000
 CYI  C5   C6  C1   111.39  3.000
 CYI  C    N   C4   180.00  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
 CYI  Var_01  C4  C3  C2  C1  -55.77  30.0  1
 CYI  Var_02  C4  C5  C6  C1   55.81  30.0  1
 CYI  Var_03  C5  C6  C1  C2  -55.74  30.0  1
 CYI  Var_04  C6  C1  C2  C3   55.72  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
 CYI  chir_01  C4  C3  C5  N  negativ

