# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 09:40:41 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  25  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 GRAND
;

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   0.675  -3.3235  -0.0394  -0.0127
 JRY  C09  C  CH2   0  -0.226  -0.9101  -0.4036  -0.0220
 JRY  C10  C  CH2   0  -0.473   0.3599   0.4305   0.0057
 JRY  C11  C  CH2   0  -0.417   1.6127  -0.4359   0.0176
 JRY  C12  C  CH2   0  -0.407   2.8958   0.3851   0.0260
 JRY  C13  C  CH2   0  -0.420   4.1572  -0.4699   0.0464
 JRY  C14  C  CH3   0  -0.663   5.4306   0.3647   0.0458
 JRY  N08  N  NH1   0  -0.649  -2.0778   0.4530  -0.0297
 JRY  O15  O  O     0  -0.525  -3.6034  -1.2220   0.0497
 JRY  O1   O  OH1   0  -0.626  -4.2429   0.9340  -0.0660
 JRY  H1   H  HCH2  0   0.228  -0.9049  -1.0502  -0.9051
 JRY  H2   H  HCH2  0   0.229   0.3830   1.0917  -0.8669
 JRY  H3   H  HCH2  0   0.215   1.5941  -1.0916   0.8948
 JRY  H4   H  HCH2  0   0.215   1.6092  -1.0957  -0.8568
 JRY  H5   H  HCH2  0   0.209   2.9153   1.0373  -0.8543
 JRY  H6   H  HCH2  0   0.209   2.8959   1.0511   0.8962
 JRY  H7   H  HCH2  0   0.211   4.1413  -1.1165   0.9294
 JRY  H8   H  HCH2  0   0.211   4.1551  -1.1390  -0.8197
 JRY  H9   H  HCH3  0   0.216   5.4851   0.9972  -0.8424
 JRY  H10  H  HCH3  0   0.216   5.4714   1.0193   0.9187
 JRY  H11  H  HCH3  0   0.226   6.3236  -0.2612   0.0606
 JRY  H12  H  HNH1  0   0.402  -1.9463   1.4465  -0.1343
 JRY  H13  H  HOH1  0   0.480  -5.1229   0.5362  -0.0501
 JRY  H14  H  HCH2  0   0.231  -0.9366  -1.0588   0.8528
 JRY  H15  H  HCH2  0   0.230   0.3543   1.0766   0.8895

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  double  1.217  0.020  1.217
 JRY  C07  N08  single  1.340  0.020  1.340
 JRY  C09  N08  single  1.448  0.020  1.448
 JRY  C09  C10  single  1.520  0.020  1.520
 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  1.523  0.020  1.523
 JRY  C07  O1   single  1.340  0.020  1.340
 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  0.860  0.020  1.020
 JRY  O1   H13  single  0.850  0.020  0.980
 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  123.38  3.000
 JRY  O1   C07  N08  111.75  3.000
 JRY  O15  C07  N08  124.87  3.000
 JRY  H14  C09  H1   106.96  3.000
 JRY  H14  C09  N08  109.83  3.000
 JRY  H1   C09  N08  110.43  3.000
 JRY  H14  C09  C10  109.55  3.000
 JRY  H1   C09  C10  109.57  3.000
 JRY  N08  C09  C10  110.44  3.000
 JRY  H15  C10  H2   106.68  3.000
 JRY  H15  C10  C11  109.49  3.000
 JRY  H2   C10  C11  109.41  3.000
 JRY  H15  C10  C09  109.53  3.000
 JRY  H2   C10  C09  109.54  3.000
 JRY  C11  C10  C09  112.04  3.000
 JRY  H4   C11  H3   106.18  3.000
 JRY  H4   C11  C12  109.38  3.000
 JRY  H3   C11  C12  109.42  3.000
 JRY  H4   C11  C10  109.50  3.000
 JRY  H3   C11  C10  109.43  3.000
 JRY  C12  C11  C10  112.72  3.000
 JRY  H6   C12  H5   106.03  3.000
 JRY  H6   C12  C13  109.29  3.000
 JRY  H5   C12  C13  109.27  3.000
 JRY  H6   C12  C11  109.39  3.000
 JRY  H5   C12  C11  109.35  3.000
 JRY  C13  C12  C11  113.26  3.000
 JRY  H8   C13  H7   106.10  3.000
 JRY  H8   C13  C14  109.66  3.000
 JRY  H7   C13  C14  109.65  3.000
 JRY  H8   C13  C12  109.32  3.000
 JRY  H7   C13  C12  109.28  3.000
 JRY  C14  C13  C12  112.63  3.000
 JRY  H11  C14  H10  107.61  3.000
 JRY  H11  C14  H9   107.62  3.000
 JRY  H10  C14  H9   107.53  3.000
 JRY  H11  C14  C13  111.74  3.000
 JRY  H10  C14  C13  111.08  3.000
 JRY  H9   C14  C13  111.08  3.000
 JRY  H12  N08  C09  118.59  3.000
 JRY  H12  N08  C07  119.02  3.000
 JRY  C09  N08  C07  122.16  3.000
 JRY  H13  O1   C07  108.98  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  CONST_01  H13  O1   C07  N08   180.00   0.0  0
 JRY  Var_01    C10  C09  N08  C07  -177.94  30.0  1
 JRY  Var_02    O15  C07  N08  C09     2.25  30.0  2
 JRY  Var_03    C12  C11  C10  C09   179.21  30.0  3
 JRY  Var_04    C13  C12  C11  C10   179.65  30.0  3
 JRY  Var_05    N08  C09  C10  C11   179.88  30.0  1
 JRY  Var_06    C14  C13  C12  C11   179.64  30.0  3
 JRY  Var_07    H9   C14  C13  C12   -59.82  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
 JRY  plan-1  H13  0.020

