# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 04:11:16 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: benzyl acetylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)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
 J51  J51  'benzyl acetylcarbamate   '  ligand  25  14  .  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_J51
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
 J51  N1   N  NH1   0  -0.712  -2.4352   0.3956  -0.0006
 J51  C4   C  CH2   0  -0.249   0.7263  -1.2084  -0.0622
 J51  C5   C  CR6   0   0.076   2.0237  -0.4613  -0.0484
 J51  C6   C  CR16  0  -0.288   2.6498  -0.1098  -1.2404
 J51  C7   C  CR16  0  -0.242   3.8425   0.6004  -1.2274
 J51  C8   C  CR16  0  -0.260   4.4185   0.9687  -0.0185
 J51  C10  C  CR16  0  -0.288   2.6074  -0.0885   1.1592
 J51  C1   C  CH3   0  -0.794  -4.4522   1.6982   0.0249
 J51  C2   C  C     0   0.515  -3.8137   0.3386   0.1013
 J51  O1   O  O     0  -0.421  -4.4294  -0.6914   0.2343
 J51  C3   C  C     0   0.773  -1.5706  -0.6776   0.0080
 J51  O2   O  O     0  -0.461  -1.8830  -1.8375   0.0582
 J51  O3   O  O2    0  -0.471  -0.3237  -0.2255  -0.0534
 J51  C9   C  CR16  0  -0.242   3.7994   0.6219   1.1758
 J51  H1   H  HNH1  0   0.429  -2.0191   1.3122  -0.0889
 J51  H2   H  HCH2  0   0.258   0.6396  -1.8308  -0.9550
 J51  H3   H  HCH2  0   0.258   0.6364  -1.8528   0.8141
 J51  H4   H  HCR6  0   0.257   2.2062  -0.3970  -2.1863
 J51  H5   H  HCR6  0   0.260   4.3236   0.8616  -2.1609
 J51  H6   H  HCR6  0   0.260   5.3496   1.5206  -0.0066
 J51  H7   H  HCR6  0   0.256   2.1312  -0.3597   2.0939
 J51  H8   H  HCH3  0   0.275  -4.0456   2.3607   0.7901
 J51  H9   H  HCH3  0   0.278  -4.2467   2.1571  -0.9435
 J51  H10  H  HCH3  0   0.273  -5.5272   1.6191   0.1577
 J51  H11  H  HCR6  0   0.260   4.2473   0.9000   2.1209

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
 J51  O1   C2   double    1.207  0.020  1.207
 J51  C1   C2   single    1.504  0.020  1.504
 J51  C2   N1   single    1.383  0.020  1.383
 J51  N1   C3   single    1.378  0.020  1.378
 J51  O2   C3   double    1.202  0.020  1.202
 J51  C3   O3   single    1.328  0.020  1.328
 J51  O3   C4   single    1.438  0.020  1.438
 J51  C4   C5   single    1.497  0.020  1.497
 J51  C6   C5   aromatic  1.392  0.020  1.392
 J51  C6   C7   aromatic  1.388  0.020  1.388
 J51  C5   C10  aromatic  1.392  0.020  1.392
 J51  C7   C8   aromatic  1.389  0.020  1.389
 J51  C10  C9   aromatic  1.388  0.020  1.388
 J51  C8   C9   aromatic  1.389  0.020  1.389
 J51  N1   H1   single    0.860  0.020  1.020
 J51  C4   H2   single    0.970  0.020  1.090
 J51  C4   H3   single    0.970  0.020  1.090
 J51  C6   H4   single    0.930  0.020  1.080
 J51  C7   H5   single    0.930  0.020  1.080
 J51  C8   H6   single    0.930  0.020  1.080
 J51  C10  H7   single    0.930  0.020  1.080
 J51  C1   H8   single    0.970  0.020  1.090
 J51  C1   H9   single    0.970  0.020  1.090
 J51  C1   H10  single    0.970  0.020  1.090
 J51  C9   H11  single    0.930  0.020  1.080

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
 J51  H1   N1   C3   116.65  3.000
 J51  H1   N1   C2   117.01  3.000
 J51  C3   N1   C2   126.34  3.000
 J51  H3   C4   H2   108.27  3.000
 J51  H3   C4   O3   109.78  3.000
 J51  H2   C4   O3   109.67  3.000
 J51  H3   C4   C5   111.01  3.000
 J51  H2   C4   C5   111.16  3.000
 J51  O3   C4   C5   106.95  3.000
 J51  C10  C5   C6   119.13  3.000
 J51  C10  C5   C4   120.33  3.000
 J51  C6   C5   C4   120.53  3.000
 J51  H4   C6   C7   119.71  3.000
 J51  H4   C6   C5   119.78  3.000
 J51  C7   C6   C5   120.51  3.000
 J51  H5   C7   C8   120.16  3.000
 J51  H5   C7   C6   119.82  3.000
 J51  C8   C7   C6   120.01  3.000
 J51  H6   C8   C9   120.07  3.000
 J51  H6   C8   C7   120.10  3.000
 J51  C9   C8   C7   119.82  3.000
 J51  H7   C10  C9   119.69  3.000
 J51  H7   C10  C5   119.80  3.000
 J51  C9   C10  C5   120.51  3.000
 J51  H10  C1   H9   109.00  3.000
 J51  H10  C1   H8   109.12  3.000
 J51  H9   C1   H8   107.28  3.000
 J51  H10  C1   C2   110.37  3.000
 J51  H9   C1   C2   110.20  3.000
 J51  H8   C1   C2   110.80  3.000
 J51  O1   C2   C1   124.08  3.000
 J51  C1   C2   N1   112.46  3.000
 J51  O1   C2   N1   123.46  3.000
 J51  O3   C3   O2   125.06  3.000
 J51  O3   C3   N1   108.88  3.000
 J51  O2   C3   N1   126.05  3.000
 J51  C3   O3   C4   116.94  3.000
 J51  H11  C9   C10  119.83  3.000
 J51  H11  C9   C8   120.15  3.000
 J51  C10  C9   C8   120.02  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
 J51  CONST_01  C8   C7   C6   C5    0.00   0.0  0
 J51  CONST_02  C8   C9   C10  C5    0.00   0.0  0
 J51  CONST_03  C9   C10  C5   C6    0.00   0.0  0
 J51  CONST_04  C9   C8   C7   C6    0.00   0.0  0
 J51  CONST_05  C10  C5   C6   C7    0.00   0.0  0
 J51  CONST_06  C10  C9   C8   C7    0.00   0.0  0
 J51  CONST_07  C7   C6   C5   C4  180.00   0.0  0
 J51  CONST_08  C9   C10  C5   C4  180.00   0.0  0
 J51  CONST_09  H5   C7   C6   C5  180.00   0.0  0
 J51  CONST_10  H11  C9   C10  C5  180.00   0.0  0
 J51  CONST_11  H7   C10  C5   C6  180.00   0.0  0
 J51  CONST_12  H6   C8   C7   C6  180.00   0.0  0
 J51  CONST_13  H4   C6   C7   C8  180.00   0.0  0
 J51  CONST_14  C3   N1   C2   C1  180.00   0.0  0
 J51  CONST_15  C3   N1   C2   O1    0.00   0.0  0
 J51  CONST_16  H1   N1   C2   C1    0.00   0.0  0
 J51  Var_01    O3   C4   C5   C6  -90.91  30.0  2
 J51  Var_02    O2   C3   O3   C4    0.11  30.0  2
 J51  Var_03    H8   C1   C2   N1  -56.21  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
 J51  plan-1  C4   0.020
 J51  plan-1  C5   0.020
 J51  plan-1  C6   0.020
 J51  plan-1  C7   0.020
 J51  plan-1  C8   0.020
 J51  plan-1  C10  0.020
 J51  plan-1  C9   0.020
 J51  plan-1  H4   0.020
 J51  plan-1  H5   0.020
 J51  plan-1  H6   0.020
 J51  plan-1  H7   0.020
 J51  plan-1  H11  0.020
 J51  plan-2  N1   0.020
 J51  plan-2  C1   0.020
 J51  plan-2  C2   0.020
 J51  plan-2  O1   0.020
 J51  plan-2  C3   0.020
 J51  plan-2  H1   0.020
 J51  plan-3  N1   0.020
 J51  plan-3  C3   0.020
 J51  plan-3  O2   0.020
 J51  plan-3  O3   0.020

