# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 19:05:08 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: benzyl hydroxycarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=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
 N9J  N9J  'benzyl hydroxycarbamate  '  ligand  21  12  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N9J
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
 N9J  CAA  C  CR16  0  -0.243   3.2203  -1.1940  -0.3681
 N9J  CAB  C  CR16  0  -0.260   3.9006  -0.0034  -0.5927
 N9J  CAC  C  CR16  0  -0.242   3.2956   1.2067  -0.2801
 N9J  CAD  C  CR16  0  -0.293   2.0124   1.2246   0.2503
 N9J  CAE  C  CR6   0   0.075   1.3245   0.0369   0.4781
 N9J  CAF  C  CR16  0  -0.284   1.9391  -1.1725   0.1642
 N9J  CAG  C  CH2   0  -0.239  -0.0706   0.0589   1.0230
 N9J  CAI  C  C     0   0.737  -2.2642  -0.0583   0.1634
 N9J  NAK  N  NH1   0  -0.410  -2.9574  -0.0798  -1.0094
 N9J  OAH  O  O2    0  -0.477  -0.9584  -0.0419  -0.0998
 N9J  OAJ  O  O     0  -0.492  -2.7557  -0.0088   1.2650
 N9J  OAL  O  OH1   0  -0.549  -4.2775  -0.4304  -0.9184
 N9J  H1   H  HCR6  0   0.259   3.6892  -2.1403  -0.6046
 N9J  H2   H  HCR6  0   0.259   4.9009  -0.0188  -1.0062
 N9J  H3   H  HCR6  0   0.259   3.8229   2.1366  -0.4494
 N9J  H4   H  HCR6  0   0.256   1.5456   2.1716   0.4935
 N9J  H5   H  HCR6  0   0.256   1.4172  -2.1052   0.3423
 N9J  H6   H  HCH2  0   0.252  -0.2372  -0.7769   1.7056
 N9J  H7   H  HCH2  0   0.253  -0.2607   0.9860   1.5673
 N9J  H8   H  HNH1  0   0.407  -2.5064  -0.4532  -1.8343
 N9J  H9   H  HOH1  0   0.477  -4.7712   0.3770  -1.1042

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
 N9J  CAD  CAC  aromatic  1.389  0.020  1.389
 N9J  CAD  CAE  aromatic  1.391  0.020  1.391
 N9J  CAC  CAB  aromatic  1.389  0.020  1.389
 N9J  CAG  CAE  single    1.498  0.020  1.498
 N9J  CAG  OAH  single    1.435  0.020  1.435
 N9J  NAK  OAL  single    1.369  0.020  1.369
 N9J  NAK  CAI  single    1.362  0.020  1.362
 N9J  CAE  CAF  aromatic  1.392  0.020  1.392
 N9J  OAH  CAI  single    1.332  0.020  1.332
 N9J  CAB  CAA  aromatic  1.389  0.020  1.389
 N9J  CAI  OAJ  double    1.207  0.020  1.207
 N9J  CAF  CAA  aromatic  1.388  0.020  1.388
 N9J  CAA  H1   single    0.930  0.020  1.080
 N9J  CAB  H2   single    0.930  0.020  1.080
 N9J  CAC  H3   single    0.930  0.020  1.080
 N9J  CAD  H4   single    0.930  0.020  1.080
 N9J  CAF  H5   single    0.930  0.020  1.080
 N9J  CAG  H6   single    0.970  0.020  1.090
 N9J  CAG  H7   single    0.970  0.020  1.090
 N9J  NAK  H8   single    0.890  0.020  1.040
 N9J  OAL  H9   single    0.850  0.020  0.980

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
 N9J  H1   CAA  CAF  119.83  3.000
 N9J  H1   CAA  CAB  120.12  3.000
 N9J  CAF  CAA  CAB  120.05  3.000
 N9J  H2   CAB  CAC  120.06  3.000
 N9J  H2   CAB  CAA  120.13  3.000
 N9J  CAC  CAB  CAA  119.80  3.000
 N9J  H3   CAC  CAD  119.93  3.000
 N9J  H3   CAC  CAB  120.09  3.000
 N9J  CAD  CAC  CAB  119.99  3.000
 N9J  H4   CAD  CAE  119.76  3.000
 N9J  H4   CAD  CAC  119.68  3.000
 N9J  CAE  CAD  CAC  120.56  3.000
 N9J  CAG  CAE  CAF  120.38  3.000
 N9J  CAF  CAE  CAD  119.10  3.000
 N9J  CAG  CAE  CAD  120.50  3.000
 N9J  H5   CAF  CAE  119.87  3.000
 N9J  H5   CAF  CAA  119.63  3.000
 N9J  CAE  CAF  CAA  120.50  3.000
 N9J  H7   CAG  H6   108.16  3.000
 N9J  H7   CAG  OAH  110.00  3.000
 N9J  H6   CAG  OAH  109.94  3.000
 N9J  H7   CAG  CAE  110.85  3.000
 N9J  H6   CAG  CAE  111.00  3.000
 N9J  OAH  CAG  CAE  106.90  3.000
 N9J  OAJ  CAI  OAH  125.36  3.000
 N9J  OAJ  CAI  NAK  125.38  3.000
 N9J  OAH  CAI  NAK  109.20  3.000
 N9J  H8   NAK  OAL  112.93  3.000
 N9J  H8   NAK  CAI  118.75  3.000
 N9J  OAL  NAK  CAI  115.94  3.000
 N9J  CAI  OAH  CAG  116.92  3.000
 N9J  H9   OAL  NAK  105.45  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
 N9J  CONST_01  CAD  CAC  CAB  CAA    0.00   0.0  0
 N9J  CONST_02  CAD  CAE  CAF  CAA    0.00   0.0  0
 N9J  CONST_03  CAE  CAD  CAC  CAB    0.00   0.0  0
 N9J  CONST_04  CAE  CAF  CAA  CAB    0.00   0.0  0
 N9J  CONST_05  CAF  CAE  CAD  CAC    0.00   0.0  0
 N9J  CONST_06  CAF  CAA  CAB  CAC    0.00   0.0  0
 N9J  CONST_07  CAG  CAE  CAF  CAA  180.00   0.0  0
 N9J  CONST_08  CAG  CAE  CAD  CAC  180.00   0.0  0
 N9J  CONST_09  H3   CAC  CAB  CAA  180.00   0.0  0
 N9J  CONST_10  H4   CAD  CAC  CAB  180.00   0.0  0
 N9J  CONST_11  H5   CAF  CAA  CAB  180.00   0.0  0
 N9J  CONST_12  H1   CAA  CAB  CAC  180.00   0.0  0
 N9J  CONST_13  H2   CAB  CAC  CAD  180.00   0.0  0
 N9J  Var_01    OAH  CAG  CAE  CAD   96.28  30.0  2
 N9J  Var_02    NAK  CAI  OAH  CAG  176.56  30.0  3
 N9J  Var_03    OAL  NAK  CAI  OAH  164.34  30.0  2

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
 N9J  plan-1  CAA  0.020
 N9J  plan-1  CAB  0.020
 N9J  plan-1  CAC  0.020
 N9J  plan-1  CAD  0.020
 N9J  plan-1  CAE  0.020
 N9J  plan-1  CAF  0.020
 N9J  plan-1  CAG  0.020
 N9J  plan-1  H1   0.020
 N9J  plan-1  H2   0.020
 N9J  plan-1  H3   0.020
 N9J  plan-1  H4   0.020
 N9J  plan-1  H5   0.020
 N9J  plan-2  CAI  0.020
 N9J  plan-2  NAK  0.020
 N9J  plan-2  OAH  0.020
 N9J  plan-2  OAJ  0.020

