# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 09:30:46 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: hexylcarbamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCNC(O)=O
#
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
 JRY  JRY  'hexylcarbamic acid       '  ligand  24  10  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JRY
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
 JRY  C07  C  C      0   0.498  -3.3661   0.0051  -0.1720
 JRY  C09  C  CH2    0  -0.224  -0.9123  -0.3469   0.0166
 JRY  C10  C  CH2    0  -0.448   0.3777   0.4606  -0.0097
 JRY  C11  C  CH2    0  -0.415   1.6211  -0.4178   0.0480
 JRY  C12  C  CH2    0  -0.405   2.9180   0.3791  -0.0110
 JRY  C13  C  CH2    0  -0.419   4.1664  -0.4927   0.0535
 JRY  C14  C  CH3    0  -0.662   5.4538   0.3164  -0.0223
 JRY  N08  N  NH1    0  -0.665  -2.0667   0.5170  -0.0208
 JRY  O15  O  O      0  -0.650  -3.4729  -1.1559  -0.6218
 JRY  O1   O  OC    -1  -0.664  -4.2997   0.7815   0.1315
 JRY  H1   H  HCH2   0   0.206  -0.9356  -1.0088  -0.8510
 JRY  H2   H  HCH2   0   0.212   0.4002   1.0733  -0.9171
 JRY  H3   H  HCH2   0   0.208   1.6035  -1.0153   0.9665
 JRY  H4   H  HCH2   0   0.208   1.5986  -1.1349  -0.7802
 JRY  H5   H  HCH2   0   0.206   2.9378   0.9714  -0.9331
 JRY  H6   H  HCH2   0   0.206   2.9392   1.1020   0.8124
 JRY  H7   H  HCH2   0   0.210   4.1521  -1.0768   0.9791
 JRY  H8   H  HCH2   0   0.210   4.1416  -1.2202  -0.7638
 JRY  H9   H  HCH3   0   0.215   5.5070   0.8822  -0.9546
 JRY  H10  H  HCH3   0   0.215   5.5185   1.0320   0.7997
 JRY  H11  H  HCH3   0   0.225   6.3363  -0.3228   0.0264
 JRY  H12  H  HNH1   0   0.340  -2.0107   1.3150   0.5939
 JRY  H14  H  HCH2   0   0.181  -0.9028  -1.0028   0.9012
 JRY  H15  H  HCH2   0   0.209   0.3929   1.1596   0.8345

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
 JRY  C07  O15  deloc   1.250  0.020  1.250
 JRY  C07  N08  single  1.405  0.020  1.405
 JRY  C09  N08  single  1.442  0.020  1.442
 JRY  C09  C10  single  1.522  0.020  1.522
 JRY  C10  C11  single  1.523  0.020  1.523
 JRY  C11  C12  single  1.523  0.020  1.523
 JRY  C12  C13  single  1.524  0.020  1.524
 JRY  C13  C14  single  1.522  0.020  1.522
 JRY  C07  O1   deloc   1.252  0.020  1.252
 JRY  C09  H1   single  0.970  0.020  1.090
 JRY  C10  H2   single  0.970  0.020  1.090
 JRY  C11  H3   single  0.970  0.020  1.090
 JRY  C11  H4   single  0.970  0.020  1.090
 JRY  C12  H5   single  0.970  0.020  1.090
 JRY  C12  H6   single  0.970  0.020  1.090
 JRY  C13  H7   single  0.970  0.020  1.090
 JRY  C13  H8   single  0.970  0.020  1.090
 JRY  C14  H9   single  0.970  0.020  1.090
 JRY  C14  H10  single  0.970  0.020  1.090
 JRY  C14  H11  single  0.970  0.020  1.090
 JRY  N08  H12  single  0.890  0.020  1.040
 JRY  C09  H14  single  0.970  0.020  1.090
 JRY  C10  H15  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
 JRY  O1   C07  O15  126.86  3.000
 JRY  O1   C07  N08  115.96  3.000
 JRY  O15  C07  N08  117.15  3.000
 JRY  H14  C09  H1   106.11  3.000
 JRY  H14  C09  N08  112.61  3.000
 JRY  H1   C09  N08  109.00  3.000
 JRY  H14  C09  C10  108.82  3.000
 JRY  H1   C09  C10  109.03  3.000
 JRY  N08  C09  C10  111.11  3.000
 JRY  H15  C10  H2   106.33  3.000
 JRY  H15  C10  C11  109.10  3.000
 JRY  H2   C10  C11  109.71  3.000
 JRY  H15  C10  C09  109.68  3.000
 JRY  H2   C10  C09  109.18  3.000
 JRY  C11  C10  C09  112.65  3.000
 JRY  H4   C11  H3   106.04  3.000
 JRY  H4   C11  C12  109.30  3.000
 JRY  H3   C11  C12  109.35  3.000
 JRY  H4   C11  C10  109.39  3.000
 JRY  H3   C11  C10  109.46  3.000
 JRY  C12  C11  C10  113.06  3.000
 JRY  H6   C12  H5   105.98  3.000
 JRY  H6   C12  C13  109.25  3.000
 JRY  H5   C12  C13  109.27  3.000
 JRY  H6   C12  C11  109.41  3.000
 JRY  H5   C12  C11  109.31  3.000
 JRY  C13  C12  C11  113.36  3.000
 JRY  H8   C13  H7   106.05  3.000
 JRY  H8   C13  C14  109.58  3.000
 JRY  H7   C13  C14  109.68  3.000
 JRY  H8   C13  C12  109.27  3.000
 JRY  H7   C13  C12  109.29  3.000
 JRY  C14  C13  C12  112.74  3.000
 JRY  H11  C14  H10  107.61  3.000
 JRY  H11  C14  H9   107.61  3.000
 JRY  H10  C14  H9   107.48  3.000
 JRY  H11  C14  C13  111.75  3.000
 JRY  H10  C14  C13  111.16  3.000
 JRY  H9   C14  C13  111.04  3.000
 JRY  H12  N08  C09  114.42  3.000
 JRY  H12  N08  C07  113.90  3.000
 JRY  C09  N08  C07  121.66  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
 JRY  Var_01  C10  C09  N08  C07  172.02  30.0  1
 JRY  Var_02  O15  C07  N08  C09  -18.50  30.0  2
 JRY  Var_03  C12  C11  C10  C09  178.64  30.0  3
 JRY  Var_04  C13  C12  C11  C10  179.70  30.0  3
 JRY  Var_05  N08  C09  C10  C11  179.21  30.0  1
 JRY  Var_06  C14  C13  C12  C11  179.36  30.0  3
 JRY  Var_07  H9   C14  C13  C12  -59.91  30.0  3

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
 JRY  plan-1  C07  0.020
 JRY  plan-1  N08  0.020
 JRY  plan-1  O15  0.020
 JRY  plan-1  O1   0.020

