# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 23:52:49 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: ethyl benzylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)NCc1ccccc1
#
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
 NVJ  NVJ  'ethyl benzylcarbamate    '  ligand  26  13  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NVJ
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
 NVJ  N1   N  NH1   0  -0.653  -0.7204  -0.2601  -0.9955
 NVJ  C4   C  CH2   0  -0.356   0.4929  -1.0264  -1.1164
 NVJ  C5   C  CR6   0   0.108   1.7050  -0.3681  -0.4989
 NVJ  C6   C  CR16  0  -0.298   1.6260   0.3159   0.7115
 NVJ  C7   C  CR16  0  -0.239   2.7590   0.8855   1.2760
 NVJ  C8   C  CR16  0  -0.269   3.9895   0.7770   0.6400
 NVJ  C10  C  CR16  0  -0.306   2.9409  -0.4687  -1.1307
 NVJ  C1   C  CH3   0  -0.689  -4.7850   1.2778   0.4107
 NVJ  C2   C  CH2   0  -0.171  -3.7890   0.1826   0.7070
 NVJ  C3   C  C     0   0.753  -1.6843  -0.5363  -0.0974
 NVJ  C9   C  CR16  0  -0.242   4.0776   0.0958  -0.5661
 NVJ  O1   O  O2    0  -0.484  -2.6877   0.3394  -0.1950
 NVJ  O2   O  O     0  -0.524  -1.6612  -1.4564   0.6962
 NVJ  H1   H  HNH1  0   0.402  -0.8188   0.5582  -1.5751
 NVJ  H2   H  HCH2  0   0.269   0.3296  -2.0020  -0.6570
 NVJ  H3   H  HCH2  0   0.266   0.6838  -1.2152  -2.1743
 NVJ  H4   H  HCR6  0   0.250   0.6765   0.4115   1.2238
 NVJ  H5   H  HCR6  0   0.255   2.6798   1.4170   2.2158
 NVJ  H6   H  HCR6  0   0.255   4.8718   1.2236   1.0799
 NVJ  H7   H  HCR6  0   0.251   3.0172  -0.9923  -2.0767
 NVJ  H8   H  HCH3  0   0.238  -5.6306   1.1839   1.0915
 NVJ  H9   H  HCH3  0   0.235  -4.3494   2.2669   0.5530
 NVJ  H10  H  HCH3  0   0.235  -5.1682   1.2094  -0.6075
 NVJ  H11  H  HCH2  0   0.230  -3.4377   0.2509   1.7389
 NVJ  H12  H  HCH2  0   0.230  -4.2452  -0.8003   0.5724
 NVJ  H13  H  HCR6  0   0.255   5.0299   0.0079  -1.0732

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
 NVJ  C1   C2   single    1.510  0.020  1.510
 NVJ  C2   O1   single    1.432  0.020  1.432
 NVJ  O1   C3   single    1.335  0.020  1.335
 NVJ  C3   N1   single    1.346  0.020  1.346
 NVJ  C3   O2   double    1.215  0.020  1.215
 NVJ  N1   C4   single    1.440  0.020  1.440
 NVJ  C4   C5   single    1.511  0.020  1.511
 NVJ  C5   C6   aromatic  1.393  0.020  1.393
 NVJ  C5   C10  aromatic  1.392  0.020  1.392
 NVJ  C6   C7   aromatic  1.388  0.020  1.388
 NVJ  C10  C9   aromatic  1.389  0.020  1.389
 NVJ  C7   C8   aromatic  1.389  0.020  1.389
 NVJ  C9   C8   aromatic  1.388  0.020  1.388
 NVJ  N1   H1   single    0.860  0.020  1.020
 NVJ  C4   H2   single    0.970  0.020  1.090
 NVJ  C4   H3   single    0.970  0.020  1.090
 NVJ  C6   H4   single    0.930  0.020  1.080
 NVJ  C7   H5   single    0.930  0.020  1.080
 NVJ  C8   H6   single    0.930  0.020  1.080
 NVJ  C10  H7   single    0.930  0.020  1.080
 NVJ  C1   H8   single    0.970  0.020  1.090
 NVJ  C1   H9   single    0.970  0.020  1.090
 NVJ  C1   H10  single    0.970  0.020  1.090
 NVJ  C2   H11  single    0.970  0.020  1.090
 NVJ  C2   H12  single    0.970  0.020  1.090
 NVJ  C9   H13  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
 NVJ  H1   N1   C3   118.72  3.000
 NVJ  H1   N1   C4   117.79  3.000
 NVJ  C3   N1   C4   123.38  3.000
 NVJ  H3   C4   H2   106.25  3.000
 NVJ  H3   C4   C5   109.34  3.000
 NVJ  H2   C4   C5   109.73  3.000
 NVJ  H3   C4   N1   108.71  3.000
 NVJ  H2   C4   N1   108.33  3.000
 NVJ  C5   C4   N1   114.18  3.000
 NVJ  C10  C5   C6   118.71  3.000
 NVJ  C10  C5   C4   119.69  3.000
 NVJ  C6   C5   C4   121.58  3.000
 NVJ  H4   C6   C7   119.14  3.000
 NVJ  H4   C6   C5   120.28  3.000
 NVJ  C7   C6   C5   120.58  3.000
 NVJ  H5   C7   C8   120.03  3.000
 NVJ  H5   C7   C6   119.66  3.000
 NVJ  C8   C7   C6   120.31  3.000
 NVJ  H6   C8   C9   120.26  3.000
 NVJ  H6   C8   C7   120.25  3.000
 NVJ  C9   C8   C7   119.49  3.000
 NVJ  H7   C10  C9   119.56  3.000
 NVJ  H7   C10  C5   119.58  3.000
 NVJ  C9   C10  C5   120.86  3.000
 NVJ  H10  C1   H9   108.62  3.000
 NVJ  H10  C1   H8   107.78  3.000
 NVJ  H9   C1   H8   107.86  3.000
 NVJ  H10  C1   C2   111.70  3.000
 NVJ  H9   C1   C2   111.65  3.000
 NVJ  H8   C1   C2   109.08  3.000
 NVJ  H12  C2   H11  107.88  3.000
 NVJ  H12  C2   O1   110.01  3.000
 NVJ  H11  C2   O1   109.93  3.000
 NVJ  H12  C2   C1   110.68  3.000
 NVJ  H11  C2   C1   110.63  3.000
 NVJ  O1   C2   C1   107.71  3.000
 NVJ  O2   C3   O1   123.95  3.000
 NVJ  O2   C3   N1   125.27  3.000
 NVJ  O1   C3   N1   110.78  3.000
 NVJ  H13  C9   C10  119.77  3.000
 NVJ  H13  C9   C8   120.18  3.000
 NVJ  C10  C9   C8   120.05  3.000
 NVJ  C3   O1   C2   117.39  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
 NVJ  CONST_01  C8   C7   C6   C5     0.00   0.0  0
 NVJ  CONST_02  C8   C9   C10  C5     0.00   0.0  0
 NVJ  CONST_03  C9   C10  C5   C6     0.00   0.0  0
 NVJ  CONST_04  C9   C8   C7   C6     0.00   0.0  0
 NVJ  CONST_05  C10  C5   C6   C7     0.00   0.0  0
 NVJ  CONST_06  C10  C9   C8   C7     0.00   0.0  0
 NVJ  CONST_07  C7   C6   C5   C4   180.00   0.0  0
 NVJ  CONST_08  C9   C10  C5   C4   180.00   0.0  0
 NVJ  CONST_09  H5   C7   C6   C5   180.00   0.0  0
 NVJ  CONST_10  H13  C9   C10  C5   180.00   0.0  0
 NVJ  CONST_11  H7   C10  C5   C6   180.00   0.0  0
 NVJ  CONST_12  H6   C8   C7   C6   180.00   0.0  0
 NVJ  CONST_13  H4   C6   C7   C8   180.00   0.0  0
 NVJ  Var_01    C6   C5   C4   N1    39.86  30.0  2
 NVJ  Var_02    C3   N1   C4   C5  -102.57  30.0  1
 NVJ  Var_03    O1   C3   N1   C4   179.34  30.0  1
 NVJ  Var_04    H11  C2   O1   C3    59.27  30.0  1
 NVJ  Var_05    H8   C1   C2   O1  -179.56  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
 NVJ  plan-1  C4   0.020
 NVJ  plan-1  C5   0.020
 NVJ  plan-1  C6   0.020
 NVJ  plan-1  C7   0.020
 NVJ  plan-1  C8   0.020
 NVJ  plan-1  C10  0.020
 NVJ  plan-1  C9   0.020
 NVJ  plan-1  H4   0.020
 NVJ  plan-1  H5   0.020
 NVJ  plan-1  H6   0.020
 NVJ  plan-1  H7   0.020
 NVJ  plan-1  H13  0.020
 NVJ  plan-2  N1   0.020
 NVJ  plan-2  C3   0.020
 NVJ  plan-2  O1   0.020
 NVJ  plan-2  O2   0.020

