# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 12:31:25 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: cyclohexylmethyl hydrogen carbonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)OCC1CCCCC1
#
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
 7NX  7NX  'cyclohexylmethyl hydrogen carbonate'  ligand  24  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7NX
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
 7NX  C8   C  C      0   0.547   2.9156   0.0242  -0.0193
 7NX  O8   O  O      0  -0.628   3.1973  -1.0386   0.5500
 7NX  O7   O  O2     0  -0.520   1.5801   0.2722  -0.2983
 7NX  OXT  O  OC    -1  -0.631   3.6606   0.9373  -0.3960
 7NX  C7   C  CH2    0  -0.100   0.6306  -0.7052   0.0696
 7NX  C1   C  CH1    0  -0.279  -0.7570  -0.2261  -0.3233
 7NX  C2   C  CH2    0  -0.422  -1.7773  -1.3366  -0.0700
 7NX  C3   C  CH2    0  -0.429  -3.1917  -0.9072  -0.4444
 7NX  C4   C  CH2    0  -0.427  -3.5959   0.3709   0.2827
 7NX  C5   C  CH2    0  -0.432  -2.5837   1.4851   0.0408
 7NX  C6   C  CH2    0  -0.412  -1.1698   1.0493   0.4120
 7NX  H1   H  HCH2   0   0.195   0.8398  -1.6607  -0.4268
 7NX  H3   H  HCH2   0   0.182   0.6538  -0.8971   1.1499
 7NX  H4   H  HCH1   0   0.208  -0.7556  -0.0173  -1.4018
 7NX  H5   H  HCH2   0   0.224  -1.4959  -2.2336  -0.6298
 7NX  H6   H  HCH2   0   0.206  -1.7512  -1.6144   0.9907
 7NX  H7   H  HCH2   0   0.207  -3.2448  -0.7392  -1.5259
 7NX  H8   H  HCH2   0   0.225  -3.8991  -1.7103  -0.2228
 7NX  H9   H  HCH2   0   0.224  -4.5930   0.6874  -0.0342
 7NX  H10  H  HCH2   0   0.206  -3.6626   0.1697   1.3576
 7NX  H11  H  HCH2   0   0.207  -2.6082   1.7720  -1.0164
 7NX  H12  H  HCH2   0   0.224  -2.8623   2.3774   0.6072
 7NX  H13  H  HCH2   0   0.199  -1.1185   0.8652   1.4929
 7NX  H14  H  HCH2   0   0.227  -0.4626   1.8549   0.2031

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
 7NX  O8  C8   deloc   1.238  0.020  1.238
 7NX  C8  O7   deloc   1.387  0.020  1.387
 7NX  C8  OXT  deloc   1.237  0.020  1.237
 7NX  O7  C7   single  1.411  0.020  1.411
 7NX  C7  C1   single  1.520  0.020  1.520
 7NX  C1  C2   single  1.529  0.020  1.529
 7NX  C2  C3   single  1.525  0.020  1.525
 7NX  C3  C4   single  1.525  0.020  1.525
 7NX  C4  C5   single  1.525  0.020  1.525
 7NX  C5  C6   single  1.525  0.020  1.525
 7NX  C6  C1   single  1.529  0.020  1.529
 7NX  C7  H1   single  0.970  0.020  1.090
 7NX  C7  H3   single  0.970  0.020  1.090
 7NX  C1  H4   single  0.970  0.020  1.090
 7NX  C2  H5   single  0.970  0.020  1.090
 7NX  C2  H6   single  0.970  0.020  1.090
 7NX  C3  H7   single  0.970  0.020  1.090
 7NX  C3  H8   single  0.970  0.020  1.090
 7NX  C4  H9   single  0.970  0.020  1.090
 7NX  C4  H10  single  0.970  0.020  1.090
 7NX  C5  H11  single  0.970  0.020  1.090
 7NX  C5  H12  single  0.970  0.020  1.090
 7NX  C6  H13  single  0.970  0.020  1.090
 7NX  C6  H14  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
 7NX  OXT  C8  O7   112.75  3.000
 7NX  OXT  C8  O8   129.53  3.000
 7NX  O7   C8  O8   117.72  3.000
 7NX  C7   O7  C8   118.13  3.000
 7NX  H3   C7  H1   106.81  3.000
 7NX  H3   C7  C1   109.20  3.000
 7NX  H1   C7  C1   109.37  3.000
 7NX  H3   C7  O7   111.31  3.000
 7NX  H1   C7  O7   110.91  3.000
 7NX  C1   C7  O7   109.18  3.000
 7NX  H4   C1  C6   108.29  3.000
 7NX  H4   C1  C2   107.55  3.000
 7NX  C6   C1  C2   110.24  3.000
 7NX  H4   C1  C7   108.22  3.000
 7NX  C6   C1  C7   112.65  3.000
 7NX  C2   C1  C7   109.73  3.000
 7NX  H6   C2  H5   106.32  3.000
 7NX  H6   C2  C3   109.32  3.000
 7NX  H5   C2  C3   110.11  3.000
 7NX  H6   C2  C1   109.16  3.000
 7NX  H5   C2  C1   109.82  3.000
 7NX  C3   C2  C1   111.95  3.000
 7NX  H8   C3  H7   106.35  3.000
 7NX  H8   C3  C4   110.34  3.000
 7NX  H7   C3  C4   109.22  3.000
 7NX  H8   C3  C2   110.10  3.000
 7NX  H7   C3  C2   109.30  3.000
 7NX  C4   C3  C2   111.40  3.000
 7NX  H10  C4  H9   106.39  3.000
 7NX  H10  C4  C5   109.29  3.000
 7NX  H9   C4  C5   110.37  3.000
 7NX  H10  C4  C3   109.27  3.000
 7NX  H9   C4  C3   110.26  3.000
 7NX  C5   C4  C3   111.15  3.000
 7NX  H12  C5  H11  106.29  3.000
 7NX  H12  C5  C6   110.09  3.000
 7NX  H11  C5  C6   109.29  3.000
 7NX  H12  C5  C4   110.19  3.000
 7NX  H11  C5  C4   109.24  3.000
 7NX  C6   C5  C4   111.59  3.000
 7NX  H14  C6  H13  106.37  3.000
 7NX  H14  C6  C5   110.05  3.000
 7NX  H13  C6  C5   109.32  3.000
 7NX  H14  C6  C1   110.40  3.000
 7NX  H13  C6  C1   108.73  3.000
 7NX  C5   C6  C1   111.81  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
 7NX  CONST_01  C7  O7  C8  O8     0.00   0.0  0
 7NX  CONST_02  C7  O7  C8  OXT  180.00   0.0  0
 7NX  Var_01    C4  C3  C2  C1   -55.50  30.0  1
 7NX  Var_02    C4  C5  C6  C1    55.36  30.0  1
 7NX  Var_03    C5  C4  C3  C2    54.62  30.0  1
 7NX  Var_04    C6  C5  C4  C3   -54.64  30.0  1
 7NX  Var_05    C1  C7  O7  C8   179.80  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
 7NX  chir_01  C1  C7  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
 7NX  plan-1  C8   0.020
 7NX  plan-1  O8   0.020
 7NX  plan-1  O7   0.020
 7NX  plan-1  OXT  0.020
 7NX  plan-1  C7   0.020

