# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 16:09:22 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: benzyl (2-oxopropyl)carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)CNC(=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
 959  959  'benzyl (2-oxopropyl)carbamate'  ligand  28  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_959
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
 959  O15   O  O     0  -0.395   3.7803  -1.8650   0.1735
 959  C13   C  C     0   0.361   4.2472  -0.7526   0.0886
 959  C16   C  CH3   0  -0.771   5.7201  -0.4802   0.0486
 959  C12   C  CH2   0  -0.346   3.3640   0.4688  -0.0086
 959  N10   N  NH1   0  -0.673   1.9798   0.1013  -0.0531
 959  C9    C  C     0   0.769   1.0091   1.0276  -0.0775
 959  O11   O  O     0  -0.523   1.1996   2.2277  -0.0861
 959  O8    O  O2    0  -0.480  -0.2009   0.4588  -0.0944
 959  C7    C  CH2   0  -0.239  -1.3311   1.3389  -0.0937
 959  C5    C  CR6   0   0.074  -2.5554   0.4754  -0.0561
 959  C6    C  CR16  0  -0.285  -2.9857  -0.0803   1.1466
 959  C1    C  CR16  0  -0.242  -4.1057  -0.8977   1.1843
 959  C2    C  CR16  0  -0.262  -4.8094  -1.1680   0.0164
 959  C3    C  CR16  0  -0.242  -4.3879  -0.6177  -1.1861
 959  C4    C  CR16  0  -0.296  -3.2637   0.1977  -1.2205
 959  H16   H  HCH3  0   0.270   6.2904  -1.3515   0.3618
 959  H16A  H  HCH3  0   0.279   6.0062  -0.2253  -0.9744
 959  H16B  H  HCH3  0   0.265   5.9831   0.3738   0.6729
 959  H12   H  HCH2  0   0.279   3.5872   1.1113   0.8504
 959  H12A  H  HCH2  0   0.276   3.6676   1.0368  -0.8950
 959  HN10  H  HNH1  0   0.401   1.7495  -0.8804  -0.0178
 959  H7    H  HCH2  0   0.247  -1.2943   1.9946   0.7788
 959  H7A   H  HCH2  0   0.248  -1.3256   1.9639  -0.9890
 959  H6    H  HCR6  0   0.255  -2.4451   0.1325   2.0615
 959  H1    H  HCR6  0   0.259  -4.4323  -1.3216   2.1250
 959  H2    H  HCR6  0   0.259  -5.6857  -1.8024   0.0457
 959  H3    H  HCR6  0   0.258  -4.9333  -0.8214  -2.0985
 959  H4    H  HCR6  0   0.255  -2.9390   0.6256  -2.1616

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
 959  O15  C13   double    1.209  0.020  1.209
 959  C13  C16   single    1.498  0.020  1.498
 959  C13  C12   single    1.510  0.020  1.510
 959  C12  N10   single    1.433  0.020  1.433
 959  N10  C9    single    1.342  0.020  1.342
 959  C9   O11   double    1.215  0.020  1.215
 959  C9   O8    single    1.337  0.020  1.337
 959  O8   C7    single    1.432  0.020  1.432
 959  C7   C5    single    1.499  0.020  1.499
 959  C5   C6    aromatic  1.393  0.020  1.393
 959  C5   C4    aromatic  1.391  0.020  1.391
 959  C6   C1    aromatic  1.387  0.020  1.387
 959  C1   C2    aromatic  1.390  0.020  1.390
 959  C2   C3    aromatic  1.388  0.020  1.388
 959  C3   C4    aromatic  1.389  0.020  1.389
 959  C16  H16   single    0.970  0.020  1.090
 959  C16  H16A  single    0.970  0.020  1.090
 959  C16  H16B  single    0.970  0.020  1.090
 959  C12  H12   single    0.970  0.020  1.090
 959  C12  H12A  single    0.970  0.020  1.090
 959  N10  HN10  single    0.860  0.020  1.020
 959  C7   H7    single    0.970  0.020  1.090
 959  C7   H7A   single    0.970  0.020  1.090
 959  C6   H6    single    0.930  0.020  1.080
 959  C1   H1    single    0.930  0.020  1.080
 959  C2   H2    single    0.930  0.020  1.080
 959  C3   H3    single    0.930  0.020  1.080
 959  C4   H4    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
 959  C12   C13  C16   115.22  3.000
 959  C12   C13  O15   121.51  3.000
 959  C16   C13  O15   123.27  3.000
 959  H16B  C16  H16A  106.87  3.000
 959  H16B  C16  H16   109.65  3.000
 959  H16A  C16  H16   108.62  3.000
 959  H16B  C16  C13   111.37  3.000
 959  H16A  C16  C13   108.96  3.000
 959  H16   C16  C13   111.24  3.000
 959  H12A  C12  H12   105.89  3.000
 959  H12A  C12  N10   112.06  3.000
 959  H12   C12  N10   111.81  3.000
 959  H12A  C12  C13   108.02  3.000
 959  H12   C12  C13   107.74  3.000
 959  N10   C12  C13   111.07  3.000
 959  HN10  N10  C9    120.47  3.000
 959  HN10  N10  C12   117.97  3.000
 959  C9    N10  C12   121.49  3.000
 959  O8    C9   O11   124.19  3.000
 959  O8    C9   N10   111.17  3.000
 959  O11   C9   N10   124.64  3.000
 959  C7    O8   C9    116.91  3.000
 959  H7A   C7   H7    108.14  3.000
 959  H7A   C7   C5    110.76  3.000
 959  H7    C7   C5    110.70  3.000
 959  H7A   C7   O8    110.32  3.000
 959  H7    C7   O8    110.04  3.000
 959  C5    C7   O8    106.89  3.000
 959  C4    C5   C6    119.07  3.000
 959  C4    C5   C7    120.67  3.000
 959  C6    C5   C7    120.25  3.000
 959  H6    C6   C1    119.70  3.000
 959  H6    C6   C5    119.77  3.000
 959  C1    C6   C5    120.53  3.000
 959  H1    C1   C2    120.09  3.000
 959  H1    C1   C6    119.87  3.000
 959  C2    C1   C6    120.03  3.000
 959  H2    C2   C3    120.12  3.000
 959  H2    C2   C1    120.08  3.000
 959  C3    C2   C1    119.81  3.000
 959  H3    C3   C4    119.83  3.000
 959  H3    C3   C2    120.18  3.000
 959  C4    C3   C2    119.99  3.000
 959  H4    C4   C3    119.72  3.000
 959  H4    C4   C5    119.71  3.000
 959  C3    C4   C5    120.57  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
 959  CONST_01  C2   C1   C6   C5      0.00   0.0  0
 959  CONST_02  C2   C3   C4   C5      0.00   0.0  0
 959  CONST_03  C3   C4   C5   C6      0.00   0.0  0
 959  CONST_04  C3   C2   C1   C6      0.00   0.0  0
 959  CONST_05  C4   C5   C6   C1      0.00   0.0  0
 959  CONST_06  C4   C3   C2   C1      0.00   0.0  0
 959  CONST_07  C1   C6   C5   C7    180.00   0.0  0
 959  CONST_08  C3   C4   C5   C7    180.00   0.0  0
 959  CONST_09  H1   C1   C6   C5    180.00   0.0  0
 959  CONST_10  H3   C3   C4   C5    180.00   0.0  0
 959  CONST_11  H4   C4   C5   C6    180.00   0.0  0
 959  CONST_12  H2   C2   C1   C6    180.00   0.0  0
 959  CONST_13  H6   C6   C1   C2    180.00   0.0  0
 959  Var_01    C6   C5   C7   O8     79.73  30.0  2
 959  Var_02    C5   C7   O8   C9   -177.68  30.0  3
 959  Var_03    N10  C12  C13  O15    -2.95  30.0  3
 959  Var_04    C9   N10  C12  C13   176.86  30.0  3
 959  Var_05    O11  C9   N10  C12     1.22  30.0  2
 959  Var_06    H16  C16  C13  O15   -14.82  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
 959  plan-1  C7   0.020
 959  plan-1  C5   0.020
 959  plan-1  C6   0.020
 959  plan-1  C1   0.020
 959  plan-1  C2   0.020
 959  plan-1  C3   0.020
 959  plan-1  C4   0.020
 959  plan-1  H6   0.020
 959  plan-1  H1   0.020
 959  plan-1  H2   0.020
 959  plan-1  H3   0.020
 959  plan-1  H4   0.020
 959  plan-2  O15  0.020
 959  plan-2  C13  0.020
 959  plan-2  C16  0.020
 959  plan-2  C12  0.020
 959  plan-3  N10  0.020
 959  plan-3  C9   0.020
 959  plan-3  O11  0.020
 959  plan-3  O8   0.020

