# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 15:32:45 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (2-azidophenyl)methyl hydrogen carbonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)OCc1ccccc1N=[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
 OAZ  OAZ  '(2-azidophenyl)methyl hydrogen carbonate'  ligand  20  14  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OAZ
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
 OAZ  C11  C  C      0   0.556   3.3493  -0.4589   0.0439
 OAZ  O12  O  O      0  -0.619   3.2634  -1.6922   0.0383
 OAZ  O13  O  O2     0  -0.524   2.1593   0.2674   0.0527
 OAZ  C14  C  CH2    0  -0.130   0.9567  -0.4511   0.0505
 OAZ  C15  C  CR6    0  -0.038  -0.2013   0.5121   0.0343
 OAZ  C16  C  CR6    0   0.241  -1.5055   0.0027   0.0341
 OAZ  N17  N  N      0  -0.404  -1.6064  -1.4020   0.0519
 OAZ  N18  N  N      1   0.373  -2.7149  -1.9121   0.0440
 OAZ  N19  N  N     -1  -0.190  -3.6800  -2.4827   0.0404
 OAZ  C20  C  CR16   0  -0.297  -2.6067   0.8528   0.0167
 OAZ  C21  C  CR16   0  -0.265  -2.4165   2.2264  -0.0017
 OAZ  C22  C  CR16   0  -0.254  -1.1321   2.7466  -0.0021
 OAZ  C23  C  CR16   0  -0.305  -0.0368   1.8910   0.0162
 OAZ  H2   H  HCH2   0   0.220   0.8825  -1.1132  -0.8204
 OAZ  H3   H  HCH2   0   0.220   0.8718  -1.0994   0.9309
 OAZ  H5   H  HCR6   0   0.262  -3.6154   0.4566   0.0165
 OAZ  H6   H  HCR6   0   0.262  -3.2753   2.8841  -0.0163
 OAZ  H7   H  HCR6   0   0.256  -0.9781   3.8174  -0.0165
 OAZ  H8   H  HCR6   0   0.255   0.9605   2.3074   0.0156
 OAZ  OXT  O  OC    -1  -0.620   4.3455   0.2701   0.0437

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
 OAZ  N19  N18  double    1.121  0.020  1.121
 OAZ  C14  O13  single    1.401  0.020  1.401
 OAZ  C14  C15  single    1.506  0.020  1.506
 OAZ  O13  C11  deloc     1.394  0.020  1.394
 OAZ  N18  N17  double    1.220  0.020  1.220
 OAZ  C11  O12  deloc     1.236  0.020  1.236
 OAZ  N17  C16  single    1.408  0.020  1.408
 OAZ  C15  C16  aromatic  1.400  0.020  1.400
 OAZ  C15  C23  aromatic  1.389  0.020  1.389
 OAZ  C16  C20  aromatic  1.391  0.020  1.391
 OAZ  C23  C22  aromatic  1.390  0.020  1.390
 OAZ  C20  C21  aromatic  1.387  0.020  1.387
 OAZ  C22  C21  aromatic  1.386  0.020  1.386
 OAZ  C14  H2   single    0.970  0.020  1.090
 OAZ  C14  H3   single    0.970  0.020  1.090
 OAZ  C20  H5   single    0.930  0.020  1.080
 OAZ  C21  H6   single    0.930  0.020  1.080
 OAZ  C22  H7   single    0.930  0.020  1.080
 OAZ  C23  H8   single    0.930  0.020  1.080
 OAZ  C11  OXT  deloc     1.234  0.020  1.234

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
 OAZ  OXT  C11  O13  112.41  3.000
 OAZ  OXT  C11  O12  130.18  3.000
 OAZ  O13  C11  O12  117.41  3.000
 OAZ  C14  O13  C11  117.74  3.000
 OAZ  H3   C14  H2   105.98  3.000
 OAZ  H3   C14  C15  109.10  3.000
 OAZ  H2   C14  C15  109.00  3.000
 OAZ  H3   C14  O13  111.62  3.000
 OAZ  H2   C14  O13  111.66  3.000
 OAZ  C15  C14  O13  109.39  3.000
 OAZ  C23  C15  C16  118.14  3.000
 OAZ  C23  C15  C14  122.95  3.000
 OAZ  C16  C15  C14  118.91  3.000
 OAZ  C20  C16  N17  123.56  3.000
 OAZ  C20  C16  C15  121.00  3.000
 OAZ  N17  C16  C15  115.44  3.000
 OAZ  N18  N17  C16  118.81  3.000
 OAZ  N19  N18  N17  174.11  3.000
 OAZ  H5   C20  C21  119.32  3.000
 OAZ  H5   C20  C16  120.89  3.000
 OAZ  C21  C20  C16  119.79  3.000
 OAZ  H6   C21  C22  120.51  3.000
 OAZ  H6   C21  C20  119.57  3.000
 OAZ  C22  C21  C20  119.93  3.000
 OAZ  H7   C22  C23  119.82  3.000
 OAZ  H7   C22  C21  120.22  3.000
 OAZ  C23  C22  C21  119.96  3.000
 OAZ  H8   C23  C22  119.34  3.000
 OAZ  H8   C23  C15  119.46  3.000
 OAZ  C22  C23  C15  121.19  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
 OAZ  CONST_01  C21  C20  C16  C15     0.00   0.0  0
 OAZ  CONST_02  C21  C22  C23  C15     0.00   0.0  0
 OAZ  CONST_03  C22  C23  C15  C16     0.00   0.0  0
 OAZ  CONST_04  C22  C21  C20  C16     0.00   0.0  0
 OAZ  CONST_05  C23  C15  C16  C20     0.00   0.0  0
 OAZ  CONST_06  C23  C22  C21  C20     0.00   0.0  0
 OAZ  CONST_07  C20  C16  C15  C14   180.00   0.0  0
 OAZ  CONST_08  C22  C23  C15  C14   180.00   0.0  0
 OAZ  CONST_09  C23  C15  C16  N17   180.00   0.0  0
 OAZ  CONST_10  C21  C20  C16  N17   180.00   0.0  0
 OAZ  CONST_11  H5   C20  C16  C15   180.00   0.0  0
 OAZ  CONST_12  H7   C22  C23  C15   180.00   0.0  0
 OAZ  CONST_13  H8   C23  C15  C16   180.00   0.0  0
 OAZ  CONST_14  H6   C21  C20  C16   180.00   0.0  0
 OAZ  CONST_15  N18  N17  C16  C15   180.00   0.0  0
 OAZ  CONST_16  C20  C16  N17  N18     0.00   0.0  0
 OAZ  CONST_17  C14  O13  C11  O12     0.00   0.0  0
 OAZ  CONST_18  OXT  C11  O13  C14   180.00   0.0  0
 OAZ  Var_01    C16  C15  C14  O13  -179.79  30.0  2
 OAZ  Var_02    C15  C14  O13  C11  -178.92  30.0  1

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
 OAZ  plan-1  C11  0.020
 OAZ  plan-1  O12  0.020
 OAZ  plan-1  O13  0.020
 OAZ  plan-1  C14  0.020
 OAZ  plan-1  OXT  0.020
 OAZ  plan-2  C14  0.020
 OAZ  plan-2  C15  0.020
 OAZ  plan-2  C16  0.020
 OAZ  plan-2  N17  0.020
 OAZ  plan-2  N18  0.020
 OAZ  plan-2  N19  0.020
 OAZ  plan-2  C20  0.020
 OAZ  plan-2  C21  0.020
 OAZ  plan-2  C22  0.020
 OAZ  plan-2  C23  0.020
 OAZ  plan-2  H5   0.020
 OAZ  plan-2  H6   0.020
 OAZ  plan-2  H7   0.020
 OAZ  plan-2  H8   0.020

