# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 03:38:04 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  23  14  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.558   2.4656   0.8782   0.1014
 1G2  O13  O  O      0  -0.425   3.3924   0.2008   0.4580
 1G2  C8   C  CH1    0  -0.221   1.0674   0.3363  -0.1691
 1G2  N9   N  N      0  -0.352   1.0016  -1.0804   0.1570
 1G2  N10  N  N      1   0.379   1.6573  -1.8324  -0.5426
 1G2  N11  N  N     -1  -0.210   2.2154  -2.6122  -1.1259
 1G2  C7   C  CH2    0  -0.549  -0.0014   1.0586   0.6581
 1G2  C3   C  CR6    0   0.144  -1.3821   0.5533   0.3467
 1G2  C2   C  CR16   0  -0.302  -1.9995  -0.3931   1.1591
 1G2  C1   C  CR16   0  -0.243  -3.2710  -0.8645   0.8590
 1G2  C4   C  CR16   0  -0.303  -2.0627   1.0167  -0.7771
 1G2  C5   C  CR16   0  -0.240  -3.3323   0.5462  -1.0826
 1G2  C6   C  CR16   0  -0.270  -3.9408  -0.3969  -0.2638
 1G2  H43  H  HCH1   0   0.312   0.8571   0.5010  -1.2342
 1G2  H45  H  HCH2   0   0.272   0.2211   0.9269   1.7192
 1G2  H46  H  HCH2   0   0.283   0.0580   2.1259   0.4449
 1G2  H47  H  HCR6   0   0.248  -1.4827  -0.7621   2.0367
 1G2  H48  H  HCR6   0   0.255  -3.7394  -1.5968   1.5041
 1G2  H49  H  HCR6   0   0.250  -1.5978   1.7582  -1.4175
 1G2  H50  H  HCR6   0   0.255  -3.8496   0.9210  -1.9565
 1G2  H51  H  HCR6   0   0.255  -4.9325  -0.7620  -0.4974
 1G2  OXT  O  OH1    0  -0.586   2.5321   2.1775  -0.1334
 1G2  HXT  H  HOH1   0   0.490   3.4298   2.5055   0.0297

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  double    1.202  0.020  1.202
 1G2  C12  C8   single    1.524  0.020  1.524
 1G2  C8   C7   single    1.532  0.020  1.532
 1G2  C8   N9   single    1.455  0.020  1.455
 1G2  C7   C3   single    1.503  0.020  1.503
 1G2  N9   N10  double    1.219  0.020  1.219
 1G2  N10  N11  double    1.122  0.020  1.122
 1G2  C3   C2   aromatic  1.392  0.020  1.392
 1G2  C3   C4   aromatic  1.393  0.020  1.393
 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  single    1.322  0.020  1.322
 1G2  OXT  HXT  single    0.850  0.020  0.980

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   111.35  3.000
 1G2  OXT  C12  O13  124.59  3.000
 1G2  C8   C12  O13  124.04  3.000
 1G2  H43  C8   C7   108.63  3.000
 1G2  H43  C8   N9   110.77  3.000
 1G2  C7   C8   N9   107.84  3.000
 1G2  H43  C8   C12  107.14  3.000
 1G2  N9   C8   C12  110.36  3.000
 1G2  C7   C8   C12  112.12  3.000
 1G2  N10  N9   C8   116.60  3.000
 1G2  N11  N10  N9   174.07  3.000
 1G2  H46  C7   H45  107.28  3.000
 1G2  H46  C7   C3   109.80  3.000
 1G2  H45  C7   C3   110.36  3.000
 1G2  H46  C7   C8   108.53  3.000
 1G2  H45  C7   C8   109.00  3.000
 1G2  C3   C7   C8   111.74  3.000
 1G2  C4   C3   C2   118.71  3.000
 1G2  C4   C3   C7   120.27  3.000
 1G2  C2   C3   C7   121.01  3.000
 1G2  H47  C2   C1   119.75  3.000
 1G2  H47  C2   C3   119.53  3.000
 1G2  C1   C2   C3   120.72  3.000
 1G2  H48  C1   C6   120.07  3.000
 1G2  H48  C1   C2   119.80  3.000
 1G2  C6   C1   C2   120.13  3.000
 1G2  H49  C4   C5   119.60  3.000
 1G2  H49  C4   C3   119.63  3.000
 1G2  C5   C4   C3   120.77  3.000
 1G2  H50  C5   C6   120.10  3.000
 1G2  H50  C5   C4   119.83  3.000
 1G2  C6   C5   C4   120.07  3.000
 1G2  H51  C6   C5   120.21  3.000
 1G2  H51  C6   C1   120.19  3.000
 1G2  C5   C6   C1   119.60  3.000
 1G2  HXT  OXT  C12  110.44  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  CONST_14  HXT  OXT  C12  O13    0.00   0.0  0
 1G2  Var_01    C2   C3   C7   C8    98.17  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-2  HXT  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

