# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 07:01:46 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: (phenylmethyl) carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=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
 FK8  FK8  '(phenylmethyl) carbamate '  ligand  20  11  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FK8
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
 FK8  C1  C  C     0   0.721   2.7565   0.0147  -0.0509
 FK8  C3  C  CR6   0   0.076  -0.8174   0.0024   0.4465
 FK8  C5  C  CR16  0  -0.242  -2.7728   1.2054  -0.3006
 FK8  C7  C  CR16  0  -0.242  -2.8031  -1.1966  -0.2235
 FK8  C4  C  CR16  0  -0.287  -1.4669   1.2021   0.1689
 FK8  C2  C  CH2   0  -0.233   0.6041   0.0012   0.9215
 FK8  C6  C  CR16  0  -0.262  -3.4429   0.0047  -0.4993
 FK8  C8  C  CR16  0  -0.291  -1.4963  -1.1956   0.2457
 FK8  N1  N  NH2   0  -0.829   3.4154   0.0137  -1.2195
 FK8  O1  O  O     0  -0.524   3.2768   0.0015   1.0467
 FK8  O2  O  O2    0  -0.475   1.4319   0.0224  -0.2464
 FK8  H1  H  HCR6  0   0.258  -3.2682   2.1448  -0.5093
 FK8  H2  H  HCR6  0   0.258  -3.3216  -2.1346  -0.3734
 FK8  H3  H  HCR6  0   0.254  -0.9513   2.1419   0.3280
 FK8  H4  H  HCH2  0   0.245   0.8057   0.8767   1.5426
 FK8  H5  H  HCH2  0   0.246   0.8126  -0.8909   1.5161
 FK8  H6  H  HCR6  0   0.259  -4.4621   0.0056  -0.8640
 FK8  H7  H  HCR6  0   0.255  -1.0028  -2.1356   0.4625
 FK8  H8  H  HNH2  0   0.408   4.4192   0.0546  -1.2211
 FK8  H9  H  HNH2  0   0.406   2.9389   0.0717  -2.1027

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
 FK8  C5  C6  aromatic  1.389  0.020  1.389
 FK8  C5  C4  aromatic  1.388  0.020  1.388
 FK8  C6  C7  aromatic  1.389  0.020  1.389
 FK8  C4  C3  aromatic  1.392  0.020  1.392
 FK8  C7  C8  aromatic  1.389  0.020  1.389
 FK8  C3  C8  aromatic  1.392  0.020  1.392
 FK8  C3  C2  single    1.499  0.020  1.499
 FK8  N1  C1  single    1.342  0.020  1.342
 FK8  O2  C1  single    1.339  0.020  1.339
 FK8  O2  C2  single    1.432  0.020  1.432
 FK8  C1  O1  double    1.215  0.020  1.215
 FK8  C5  H1  single    0.930  0.020  1.080
 FK8  C7  H2  single    0.930  0.020  1.080
 FK8  C4  H3  single    0.930  0.020  1.080
 FK8  C2  H4  single    0.970  0.020  1.090
 FK8  C2  H5  single    0.970  0.020  1.090
 FK8  C6  H6  single    0.930  0.020  1.080
 FK8  C8  H7  single    0.930  0.020  1.080
 FK8  N1  H8  single    0.860  0.020  1.020
 FK8  N1  H9  single    0.860  0.020  1.020

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
 FK8  O2  C1  O1  123.76  3.000
 FK8  O1  C1  N1  125.21  3.000
 FK8  O2  C1  N1  111.02  3.000
 FK8  C8  C3  C2  120.51  3.000
 FK8  C2  C3  C4  120.42  3.000
 FK8  C8  C3  C4  119.04  3.000
 FK8  H1  C5  C6  120.12  3.000
 FK8  H1  C5  C4  119.86  3.000
 FK8  C6  C5  C4  120.01  3.000
 FK8  H2  C7  C8  119.89  3.000
 FK8  H2  C7  C6  120.10  3.000
 FK8  C8  C7  C6  120.01  3.000
 FK8  H3  C4  C5  119.69  3.000
 FK8  H3  C4  C3  119.74  3.000
 FK8  C5  C4  C3  120.56  3.000
 FK8  H5  C2  H4  108.05  3.000
 FK8  H5  C2  O2  110.23  3.000
 FK8  H4  C2  O2  110.20  3.000
 FK8  H5  C2  C3  110.75  3.000
 FK8  H4  C2  C3  110.77  3.000
 FK8  O2  C2  C3  106.85  3.000
 FK8  H6  C6  C7  120.09  3.000
 FK8  H6  C6  C5  120.11  3.000
 FK8  C7  C6  C5  119.80  3.000
 FK8  H7  C8  C7  119.71  3.000
 FK8  H7  C8  C3  119.72  3.000
 FK8  C7  C8  C3  120.57  3.000
 FK8  H9  N1  H8  118.03  3.000
 FK8  H9  N1  C1  122.17  3.000
 FK8  H8  N1  C1  119.48  3.000
 FK8  C2  O2  C1  116.93  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
 FK8  CONST_01  C6  C5  C4  C3     0.00   0.0  0
 FK8  CONST_02  C6  C7  C8  C3     0.00   0.0  0
 FK8  CONST_03  C8  C7  C6  C5     0.00   0.0  0
 FK8  CONST_04  C8  C3  C4  C5     0.00   0.0  0
 FK8  CONST_05  C4  C5  C6  C7     0.00   0.0  0
 FK8  CONST_06  C4  C3  C8  C7     0.00   0.0  0
 FK8  CONST_07  C2  C3  C4  C5   180.00   0.0  0
 FK8  CONST_08  C2  C3  C8  C7   180.00   0.0  0
 FK8  CONST_09  H1  C5  C4  C3   180.00   0.0  0
 FK8  CONST_10  H2  C7  C8  C3   180.00   0.0  0
 FK8  CONST_11  H6  C6  C5  C4   180.00   0.0  0
 FK8  CONST_12  H7  C8  C3  C4   180.00   0.0  0
 FK8  CONST_13  H3  C4  C5  C6   180.00   0.0  0
 FK8  Var_01    O2  C2  C3  C4   -86.36  30.0  2
 FK8  Var_02    C3  C2  O2  C1  -179.50  30.0  3
 FK8  Var_03    N1  C1  O2  C2   178.96  30.0  3
 FK8  Var_04    H8  N1  C1  O1    -3.51  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
 FK8  plan-1  C3  0.020
 FK8  plan-1  C5  0.020
 FK8  plan-1  C7  0.020
 FK8  plan-1  C4  0.020
 FK8  plan-1  C2  0.020
 FK8  plan-1  C6  0.020
 FK8  plan-1  C8  0.020
 FK8  plan-1  H1  0.020
 FK8  plan-1  H2  0.020
 FK8  plan-1  H3  0.020
 FK8  plan-1  H6  0.020
 FK8  plan-1  H7  0.020
 FK8  plan-2  C1  0.020
 FK8  plan-2  N1  0.020
 FK8  plan-2  O1  0.020
 FK8  plan-2  O2  0.020

