# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 07:16:53 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 2-phenylethylcarbamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)NCCc1ccccc1
#
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
 V9C  V9C  '2-phenylethylcarbamic acid'  ligand  22  12  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V9C
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
 V9C  CG   C  CR16   0  -0.311  -2.1921   1.1916  -0.3537
 V9C  CD1  C  CR6    0   0.126  -1.5114  -0.0101  -0.5381
 V9C  CD2  C  CR16   0  -0.240  -3.4575   1.2157   0.2184
 V9C  CE1  C  CR16   0  -0.307  -2.1313  -1.1904  -0.1311
 V9C  CE2  C  CR16   0  -0.274  -4.0644   0.0325   0.6189
 V9C  CZ   C  CR16   0  -0.241  -3.3962  -1.1725   0.4413
 V9C  C10  C  CH2    0  -0.534  -0.1242  -0.0308  -1.1149
 V9C  C11  C  CH2    0  -0.224   0.9416   0.0190  -0.0206
 V9C  N1   N  NH1    0  -0.665   2.2622   0.0286  -0.5960
 V9C  C2   C  C      0   0.501   3.4084  -0.1626   0.1981
 V9C  O3   O  O      0  -0.648   3.2464  -0.7023   1.3128
 V9C  O1   O  OC    -1  -0.661   4.4909   0.2018  -0.3114
 V9C  H1   H  HCR6   0   0.245  -1.7284   2.1208  -0.6647
 V9C  H2   H  HCR6   0   0.252  -3.9704   2.1601   0.3497
 V9C  H3   H  HCR6   0   0.245  -1.6200  -2.1362  -0.2700
 V9C  H4   H  HCR6   0   0.252  -5.0511   0.0491   1.0638
 V9C  H5   H  HCR6   0   0.252  -3.8619  -2.1016   0.7443
 V9C  H6   H  HCH2   0   0.240   0.0224  -0.9330  -1.7145
 V9C  H7   H  HCH2   0   0.237   0.0060   0.8209  -1.7891
 V9C  H8   H  HCH2   0   0.193   0.7492   0.8915   0.6221
 V9C  H9   H  HCH2   0   0.218   0.8393  -0.8589   0.6182
 V9C  H10  H  HNH1   0   0.343   2.3887   0.7066  -1.3326

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
 V9C  C11  N1   single    1.441  0.020  1.441
 V9C  C11  C10  single    1.528  0.020  1.528
 V9C  N1   C2   single    1.408  0.020  1.408
 V9C  C10  CD1  single    1.502  0.020  1.502
 V9C  C2   O3   deloc     1.249  0.020  1.249
 V9C  CD1  CG   aromatic  1.393  0.020  1.393
 V9C  CD1  CE1  aromatic  1.394  0.020  1.394
 V9C  CG   CD2  aromatic  1.389  0.020  1.389
 V9C  CE1  CZ   aromatic  1.388  0.020  1.388
 V9C  CD2  CE2  aromatic  1.389  0.020  1.389
 V9C  CZ   CE2  aromatic  1.389  0.020  1.389
 V9C  C2   O1   deloc     1.251  0.020  1.251
 V9C  CG   H1   single    0.930  0.020  1.080
 V9C  CD2  H2   single    0.930  0.020  1.080
 V9C  CE1  H3   single    0.930  0.020  1.080
 V9C  CE2  H4   single    0.930  0.020  1.080
 V9C  CZ   H5   single    0.930  0.020  1.080
 V9C  C10  H6   single    0.970  0.020  1.090
 V9C  C10  H7   single    0.970  0.020  1.090
 V9C  C11  H8   single    0.970  0.020  1.090
 V9C  C11  H9   single    0.970  0.020  1.090
 V9C  N1   H10  single    0.890  0.020  1.040

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
 V9C  H1   CG   CD2  119.54  3.000
 V9C  H1   CG   CD1  119.50  3.000
 V9C  CD2  CG   CD1  120.97  3.000
 V9C  C10  CD1  CE1  120.73  3.000
 V9C  CE1  CD1  CG   118.32  3.000
 V9C  C10  CD1  CG   120.91  3.000
 V9C  H2   CD2  CE2  120.08  3.000
 V9C  H2   CD2  CG   119.78  3.000
 V9C  CE2  CD2  CG   120.14  3.000
 V9C  H3   CE1  CZ   119.59  3.000
 V9C  H3   CE1  CD1  119.44  3.000
 V9C  CZ   CE1  CD1  120.97  3.000
 V9C  H4   CE2  CZ   120.28  3.000
 V9C  H4   CE2  CD2  120.25  3.000
 V9C  CZ   CE2  CD2  119.47  3.000
 V9C  H5   CZ   CE2  120.11  3.000
 V9C  H5   CZ   CE1  119.75  3.000
 V9C  CE2  CZ   CE1  120.13  3.000
 V9C  H7   C10  H6   106.77  3.000
 V9C  H7   C10  C11  109.44  3.000
 V9C  H6   C10  C11  109.03  3.000
 V9C  H7   C10  CD1  109.62  3.000
 V9C  H6   C10  CD1  110.23  3.000
 V9C  C11  C10  CD1  111.62  3.000
 V9C  H9   C11  H8   106.24  3.000
 V9C  H9   C11  N1   108.99  3.000
 V9C  H8   C11  N1   112.84  3.000
 V9C  H9   C11  C10  109.13  3.000
 V9C  H8   C11  C10  108.78  3.000
 V9C  N1   C11  C10  110.70  3.000
 V9C  H10  N1   C2   113.64  3.000
 V9C  H10  N1   C11  114.27  3.000
 V9C  C2   N1   C11  121.35  3.000
 V9C  O1   C2   O3   126.99  3.000
 V9C  O1   C2   N1   115.81  3.000
 V9C  O3   C2   N1   117.17  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
 V9C  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 V9C  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 V9C  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 V9C  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 V9C  CONST_05  CE1  CD1  CG   CD2     0.00   0.0  0
 V9C  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 V9C  CONST_07  C10  CD1  CG   CD2   180.00   0.0  0
 V9C  CONST_08  C10  CD1  CE1  CZ    180.00   0.0  0
 V9C  CONST_09  H3   CE1  CD1  CG    180.00   0.0  0
 V9C  CONST_10  H4   CE2  CD2  CG    180.00   0.0  0
 V9C  CONST_11  H2   CD2  CG   CD1   180.00   0.0  0
 V9C  CONST_12  H5   CZ   CE1  CD1   180.00   0.0  0
 V9C  CONST_13  H1   CG   CD1  CE1   180.00   0.0  0
 V9C  Var_01    C11  C10  CD1  CG     92.05  30.0  2
 V9C  Var_02    N1   C11  C10  CD1  -178.71  30.0  2
 V9C  Var_03    C2   N1   C11  C10  -168.76  30.0  3
 V9C  Var_04    O3   C2   N1   C11    19.58  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
 V9C  plan-1  CG   0.020
 V9C  plan-1  CD1  0.020
 V9C  plan-1  CD2  0.020
 V9C  plan-1  CE1  0.020
 V9C  plan-1  CE2  0.020
 V9C  plan-1  CZ   0.020
 V9C  plan-1  C10  0.020
 V9C  plan-1  H1   0.020
 V9C  plan-1  H2   0.020
 V9C  plan-1  H3   0.020
 V9C  plan-1  H4   0.020
 V9C  plan-1  H5   0.020
 V9C  plan-2  N1   0.020
 V9C  plan-2  C2   0.020
 V9C  plan-2  O3   0.020
 V9C  plan-2  O1   0.020

