# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 09:32:07 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: ethylbenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccccc1
#
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
 N2B  N2B  'ethylbenzene             '  ligand  18  8  .  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_N2B
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
 N2B  C1    C  CR6   0   0.128  -0.4789   0.0579  -0.3378
 N2B  C2    C  CR16  0  -0.304   0.1938  -1.1484  -0.1455
 N2B  C3    C  CR16  0  -0.241   1.5567  -1.1722   0.1159
 N2B  C4    C  CR16  0  -0.275   2.2738   0.0160   0.1891
 N2B  C5    C  CR16  0  -0.240   1.6160   1.2237  -0.0007
 N2B  C6    C  CR16  0  -0.314   0.2512   1.2415  -0.2617
 N2B  C1'   C  CH2   0  -0.501  -1.9637   0.0744  -0.5784
 N2B  C2'   C  CH3   0  -0.655  -2.7584  -0.1024   0.7143
 N2B  H2    H  HCR6  0   0.245  -0.3567  -2.0808  -0.2052
 N2B  H3    H  HCR6  0   0.252   2.0609  -2.1194   0.2603
 N2B  H4    H  HCR6  0   0.252   3.3376  -0.0000   0.3882
 N2B  H5    H  HCR6  0   0.252   2.1667   2.1546   0.0524
 N2B  H6    H  HCR6  0   0.245  -0.2528   2.1891  -0.4144
 N2B  H1'1  H  HCH2  0   0.238  -2.2491   1.0162  -1.0521
 N2B  H1'2  H  HCH2  0   0.239  -2.2324  -0.7199  -1.2791
 N2B  H2'1  H  HCH3  0   0.225  -2.5448   0.7015   1.4201
 N2B  H2'2  H  HCH3  0   0.230  -3.8308  -0.0969   0.5160
 N2B  H2'3  H  HCH3  0   0.225  -2.5142  -1.0474   1.2011

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
 N2B  C1   C2    aromatic  1.395  0.020  1.395
 N2B  C1   C6    aromatic  1.393  0.020  1.393
 N2B  C1   C1'   single    1.504  0.020  1.504
 N2B  C2   C3    aromatic  1.388  0.020  1.388
 N2B  C2   H2    single    0.930  0.020  1.080
 N2B  C3   C4    aromatic  1.390  0.020  1.390
 N2B  C3   H3    single    0.930  0.020  1.080
 N2B  C4   C5    aromatic  1.388  0.020  1.388
 N2B  C4   H4    single    0.930  0.020  1.080
 N2B  C5   C6    aromatic  1.390  0.020  1.390
 N2B  C5   H5    single    0.930  0.020  1.080
 N2B  C6   H6    single    0.930  0.020  1.080
 N2B  C1'  C2'   single    1.528  0.020  1.528
 N2B  C1'  H1'1  single    0.970  0.020  1.090
 N2B  C1'  H1'2  single    0.970  0.020  1.090
 N2B  C2'  H2'1  single    0.970  0.020  1.090
 N2B  C2'  H2'2  single    0.970  0.020  1.090
 N2B  C2'  H2'3  single    0.970  0.020  1.090

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
 N2B  C1'   C1   C6    121.12  3.000
 N2B  C1'   C1   C2    120.51  3.000
 N2B  C6    C1   C2    118.34  3.000
 N2B  H2    C2   C3    119.61  3.000
 N2B  H2    C2   C1    119.43  3.000
 N2B  C3    C2   C1    120.96  3.000
 N2B  H3    C3   C4    120.05  3.000
 N2B  H3    C3   C2    119.83  3.000
 N2B  C4    C3   C2    120.13  3.000
 N2B  H4    C4   C5    120.25  3.000
 N2B  H4    C4   C3    120.27  3.000
 N2B  C5    C4   C3    119.48  3.000
 N2B  H5    C5   C6    119.85  3.000
 N2B  H5    C5   C4    120.01  3.000
 N2B  C6    C5   C4    120.14  3.000
 N2B  H6    C6   C5    119.62  3.000
 N2B  H6    C6   C1    119.43  3.000
 N2B  C5    C6   C1    120.95  3.000
 N2B  H1'2  C1'  H1'1  106.52  3.000
 N2B  H1'2  C1'  C2'   109.31  3.000
 N2B  H1'1  C1'  C2'   109.33  3.000
 N2B  H1'2  C1'  C1    109.71  3.000
 N2B  H1'1  C1'  C1    109.68  3.000
 N2B  C2'   C1'  C1    112.14  3.000
 N2B  H2'3  C2'  H2'2  107.80  3.000
 N2B  H2'3  C2'  H2'1  107.81  3.000
 N2B  H2'2  C2'  H2'1  107.85  3.000
 N2B  H2'3  C2'  C1'   111.19  3.000
 N2B  H2'2  C2'  C1'   110.92  3.000
 N2B  H2'1  C2'  C1'   111.12  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
 N2B  CONST_01  C4    C3   C2   C1    0.00   0.0  0
 N2B  CONST_02  C4    C5   C6   C1    0.00   0.0  0
 N2B  CONST_03  C5    C6   C1   C2    0.00   0.0  0
 N2B  CONST_04  C5    C4   C3   C2    0.00   0.0  0
 N2B  CONST_05  C6    C1   C2   C3    0.00   0.0  0
 N2B  CONST_06  C6    C5   C4   C3    0.00   0.0  0
 N2B  CONST_07  C1'   C1   C2   C3  180.00   0.0  0
 N2B  CONST_08  C1'   C1   C6   C5  180.00   0.0  0
 N2B  CONST_09  H3    C3   C2   C1  180.00   0.0  0
 N2B  CONST_10  H5    C5   C6   C1  180.00   0.0  0
 N2B  CONST_11  H6    C6   C1   C2  180.00   0.0  0
 N2B  CONST_12  H4    C4   C3   C2  180.00   0.0  0
 N2B  CONST_13  H2    C2   C3   C4  180.00   0.0  0
 N2B  Var_01    C2'   C1'  C1   C2   78.65  30.0  2
 N2B  Var_02    H2'1  C2'  C1'  C1   60.57  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
 N2B  plan-1  C1   0.020
 N2B  plan-1  C2   0.020
 N2B  plan-1  C3   0.020
 N2B  plan-1  C4   0.020
 N2B  plan-1  C5   0.020
 N2B  plan-1  C6   0.020
 N2B  plan-1  C1'  0.020
 N2B  plan-1  H2   0.020
 N2B  plan-1  H3   0.020
 N2B  plan-1  H4   0.020
 N2B  plan-1  H5   0.020
 N2B  plan-1  H6   0.020

