# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 05:39:45 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (2S)-2-azido-3-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-]
#
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
 1G2  1G2  '(2S)-2-azido-3-phenylpropanoic acid'  L-peptide  22  14  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1G2
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
 1G2  C12  C  C      0   0.426   2.4495   1.0130   0.0549
 1G2  O13  O  O      0  -0.592   3.3828   0.2381   0.3157
 1G2  C8   C  CH1    0  -0.225   1.0453   0.3818  -0.1692
 1G2  N9   N  N      0  -0.368   0.9931  -1.0436   0.1611
 1G2  N10  N  N      1   0.379   1.7735  -1.7776  -0.4059
 1G2  N11  N  N     -1  -0.256   2.4335  -2.5550  -0.8842
 1G2  C7   C  CH2    0  -0.541  -0.0355   1.0798   0.6535
 1G2  C3   C  CR6    0   0.150  -1.4192   0.5829   0.3451
 1G2  C2   C  CR16   0  -0.306  -2.0265  -0.3961   1.1275
 1G2  C1   C  CR16   0  -0.243  -3.2985  -0.8644   0.8244
 1G2  C4   C  CR16   0  -0.309  -2.1179   1.0806  -0.7536
 1G2  C5   C  CR16   0  -0.241  -3.3886   0.6149  -1.0629
 1G2  C6   C  CR16   0  -0.275  -3.9842  -0.3608  -0.2733
 1G2  H43  H  HCH1   0   0.257   0.8009   0.5127  -1.2326
 1G2  H45  H  HCH2   0   0.247   0.1822   0.9479   1.7168
 1G2  H46  H  HCH2   0   0.259   0.0329   2.1465   0.4419
 1G2  H47  H  HCR6   0   0.242  -1.4983  -0.7931   1.9861
 1G2  H48  H  HCR6   0   0.251  -3.7560  -1.6227   1.4475
 1G2  H49  H  HCR6   0   0.245  -1.6638   1.8470  -1.3724
 1G2  H50  H  HCR6   0   0.251  -3.9176   1.0190  -1.9169
 1G2  H51  H  HCR6   0   0.252  -4.9766  -0.7227  -0.5091
 1G2  OXT  O  OC    -1  -0.601   2.4934   2.2481  -0.0838

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
 1G2  O13  C12  deloc     1.241  0.020  1.241
 1G2  C12  C8   single    1.556  0.020  1.556
 1G2  C8   C7   single    1.527  0.020  1.527
 1G2  C8   N9   single    1.464  0.020  1.464
 1G2  C7   C3   single    1.502  0.020  1.502
 1G2  N9   N10  double    1.212  0.020  1.212
 1G2  N10  N11  double    1.126  0.020  1.126
 1G2  C3   C2   aromatic  1.393  0.020  1.393
 1G2  C3   C4   aromatic  1.394  0.020  1.394
 1G2  C2   C1   aromatic  1.389  0.020  1.389
 1G2  C4   C5   aromatic  1.388  0.020  1.388
 1G2  C1   C6   aromatic  1.389  0.020  1.389
 1G2  C5   C6   aromatic  1.389  0.020  1.389
 1G2  C8   H43  single    0.970  0.020  1.090
 1G2  C7   H45  single    0.970  0.020  1.090
 1G2  C7   H46  single    0.970  0.020  1.090
 1G2  C2   H47  single    0.930  0.020  1.080
 1G2  C1   H48  single    0.930  0.020  1.080
 1G2  C4   H49  single    0.930  0.020  1.080
 1G2  C5   H50  single    0.930  0.020  1.080
 1G2  C6   H51  single    0.930  0.020  1.080
 1G2  C12  OXT  deloc     1.244  0.020  1.244

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
 1G2  OXT  C12  C8   114.76  3.000
 1G2  OXT  C12  O13  128.10  3.000
 1G2  C8   C12  O13  117.12  3.000
 1G2  H43  C8   C7   108.03  3.000
 1G2  H43  C8   N9   109.05  3.000
 1G2  C7   C8   N9   107.35  3.000
 1G2  H43  C8   C12  106.96  3.000
 1G2  N9   C8   C12  113.24  3.000
 1G2  C7   C8   C12  112.07  3.000
 1G2  N10  N9   C8   117.46  3.000
 1G2  N11  N10  N9   173.62  3.000
 1G2  H46  C7   H45  107.12  3.000
 1G2  H46  C7   C3   109.98  3.000
 1G2  H45  C7   C3   110.07  3.000
 1G2  H46  C7   C8   107.36  3.000
 1G2  H45  C7   C8   109.14  3.000
 1G2  C3   C7   C8   112.96  3.000
 1G2  C4   C3   C2   118.37  3.000
 1G2  C4   C3   C7   120.36  3.000
 1G2  C2   C3   C7   121.26  3.000
 1G2  H47  C2   C1   119.73  3.000
 1G2  H47  C2   C3   119.35  3.000
 1G2  C1   C2   C3   120.92  3.000
 1G2  H48  C1   C6   120.01  3.000
 1G2  H48  C1   C2   119.83  3.000
 1G2  C6   C1   C2   120.16  3.000
 1G2  H49  C4   C5   119.55  3.000
 1G2  H49  C4   C3   119.48  3.000
 1G2  C5   C4   C3   120.97  3.000
 1G2  H50  C5   C6   120.06  3.000
 1G2  H50  C5   C4   119.85  3.000
 1G2  C6   C5   C4   120.09  3.000
 1G2  H51  C6   C5   120.27  3.000
 1G2  H51  C6   C1   120.24  3.000
 1G2  C5   C6   C1   119.49  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
 1G2  CONST_01  C6   C1  C2  C3    0.00   0.0  0
 1G2  CONST_02  C6   C5  C4  C3    0.00   0.0  0
 1G2  CONST_03  C5   C4  C3  C2    0.00   0.0  0
 1G2  CONST_04  C5   C6  C1  C2    0.00   0.0  0
 1G2  CONST_05  C4   C3  C2  C1    0.00   0.0  0
 1G2  CONST_06  C4   C5  C6  C1    0.00   0.0  0
 1G2  CONST_07  C1   C2  C3  C7  180.00   0.0  0
 1G2  CONST_08  C5   C4  C3  C7  180.00   0.0  0
 1G2  CONST_09  H48  C1  C2  C3  180.00   0.0  0
 1G2  CONST_10  H50  C5  C4  C3  180.00   0.0  0
 1G2  CONST_11  H49  C4  C3  C2  180.00   0.0  0
 1G2  CONST_12  H51  C6  C1  C2  180.00   0.0  0
 1G2  CONST_13  H47  C2  C3  C4  180.00   0.0  0
 1G2  Var_01    C2   C3  C7  C8   96.39  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 1G2  chir_01  C8  C12  C7  N9  positiv

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
 1G2  plan-1  C7   0.020
 1G2  plan-1  C3   0.020
 1G2  plan-1  C2   0.020
 1G2  plan-1  C1   0.020
 1G2  plan-1  C4   0.020
 1G2  plan-1  C5   0.020
 1G2  plan-1  C6   0.020
 1G2  plan-1  H47  0.020
 1G2  plan-1  H48  0.020
 1G2  plan-1  H49  0.020
 1G2  plan-1  H50  0.020
 1G2  plan-1  H51  0.020
 1G2  plan-2  C12  0.020
 1G2  plan-2  O13  0.020
 1G2  plan-2  C8   0.020
 1G2  plan-2  OXT  0.020
 1G2  plan-3  C8   0.020
 1G2  plan-3  N9   0.020
 1G2  plan-3  N10  0.020
 1G2  plan-3  N11  0.020

