# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 02:57:16 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H]1COc2ccccc2O1
#
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
 15N  15N  '(2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid'  ligand  20  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_15N
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
 15N  OAA  O  OC    -1  -0.609  -3.6395  -0.5284   0.3324
 15N  CAJ  C  C      0   0.385  -2.7805   0.3289   0.0519
 15N  OAB  O  O      0  -0.582  -2.9463   1.4491  -0.4477
 15N  CAM  C  CH1    0  -0.141  -1.3379  -0.1077   0.3818
 15N  OAI  O  O2     0  -0.479  -0.4235   0.9262   0.0451
 15N  CAL  C  C      0   0.303   0.8759   0.5556   0.0282
 15N  CAF  C  C1     0  -0.365   1.8523   1.5449   0.0574
 15N  CAD  C  C1     0  -0.269   3.1980   1.2088   0.0446
 15N  CAC  C  C1     0  -0.269   3.5787  -0.1267   0.0136
 15N  CAE  C  C1     0  -0.365   2.6112  -1.1199  -0.0226
 15N  CAK  C  C      0   0.315   1.2617  -0.7888  -0.0171
 15N  OAH  O  O2     0  -0.484   0.3494  -1.7873  -0.0542
 15N  CAG  C  CH2    0  -0.202  -0.9713  -1.3708  -0.3723
 15N  H2   H  HCH1   0   0.246  -1.2669  -0.3095   1.4600
 15N  H3   H  H      0   0.261   1.5433   2.5827   0.0929
 15N  H4   H  H      0   0.253   3.9448   1.9908   0.0694
 15N  H5   H  H      0   0.252   4.6261  -0.3977   0.0082
 15N  H6   H  H      0   0.262   2.8927  -2.1655  -0.0576
 15N  H7   H  HCH2   0   0.252  -1.6361  -2.1836  -0.0908
 15N  H8   H  HCH2   0   0.234  -1.0589  -1.2065  -1.4532

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
 15N  CAD  CAC  aromatic  1.389  0.020  1.389
 15N  CAD  CAF  aromatic  1.387  0.020  1.387
 15N  CAC  CAE  aromatic  1.387  0.020  1.387
 15N  CAF  CAL  aromatic  1.390  0.020  1.390
 15N  CAE  CAK  aromatic  1.389  0.020  1.389
 15N  CAL  CAK  aromatic  1.399  0.020  1.399
 15N  CAL  OAI  single    1.351  0.020  1.351
 15N  CAK  OAH  single    1.353  0.020  1.353
 15N  OAI  CAM  single    1.421  0.020  1.421
 15N  OAH  CAG  single    1.421  0.020  1.421
 15N  CAM  CAG  single    1.516  0.020  1.516
 15N  CAM  CAJ  single    1.543  0.020  1.543
 15N  OAB  CAJ  deloc     1.238  0.020  1.238
 15N  CAJ  OAA  deloc     1.246  0.020  1.246
 15N  CAM  H2   single    0.970  0.020  1.090
 15N  CAF  H3   single    0.930  0.020  1.080
 15N  CAD  H4   single    0.930  0.020  1.080
 15N  CAC  H5   single    0.930  0.020  1.080
 15N  CAE  H6   single    0.930  0.020  1.080
 15N  CAG  H7   single    0.970  0.020  1.090
 15N  CAG  H8   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
 15N  CAM  CAJ  OAB  117.88  3.000
 15N  OAB  CAJ  OAA  128.42  3.000
 15N  CAM  CAJ  OAA  113.70  3.000
 15N  H2   CAM  CAG  108.62  3.000
 15N  H2   CAM  OAI  108.93  3.000
 15N  CAG  CAM  OAI  109.44  3.000
 15N  H2   CAM  CAJ  108.79  3.000
 15N  CAG  CAM  CAJ  110.83  3.000
 15N  OAI  CAM  CAJ  110.19  3.000
 15N  CAL  OAI  CAM  114.98  3.000
 15N  CAK  CAL  CAF  119.38  3.000
 15N  CAK  CAL  OAI  121.93  3.000
 15N  CAF  CAL  OAI  118.68  3.000
 15N  H3   CAF  CAD  120.60  3.000
 15N  H3   CAF  CAL  118.82  3.000
 15N  CAD  CAF  CAL  120.58  3.000
 15N  H4   CAD  CAC  120.42  3.000
 15N  H4   CAD  CAF  119.64  3.000
 15N  CAC  CAD  CAF  119.94  3.000
 15N  H5   CAC  CAE  119.73  3.000
 15N  H5   CAC  CAD  120.42  3.000
 15N  CAE  CAC  CAD  119.86  3.000
 15N  H6   CAE  CAK  118.84  3.000
 15N  H6   CAE  CAC  120.71  3.000
 15N  CAK  CAE  CAC  120.45  3.000
 15N  OAH  CAK  CAE  118.61  3.000
 15N  OAH  CAK  CAL  121.60  3.000
 15N  CAE  CAK  CAL  119.79  3.000
 15N  CAG  OAH  CAK  114.61  3.000
 15N  H8   CAG  H7   108.57  3.000
 15N  H8   CAG  OAH  109.80  3.000
 15N  H7   CAG  OAH  106.94  3.000
 15N  H8   CAG  CAM  110.24  3.000
 15N  H7   CAG  CAM  110.25  3.000
 15N  OAH  CAG  CAM  110.96  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
 15N  CONST_01  CAC  CAD  CAF  CAL     0.00   0.0  0
 15N  CONST_02  CAC  CAE  CAK  CAL     0.00   0.0  0
 15N  CONST_03  CAE  CAC  CAD  CAF     0.00   0.0  0
 15N  CONST_04  CAE  CAK  CAL  CAF     0.00   0.0  0
 15N  CONST_05  CAK  CAE  CAC  CAD     0.00   0.0  0
 15N  CONST_06  CAK  CAL  CAF  CAD     0.00   0.0  0
 15N  CONST_07  H3   CAF  CAL  OAI     0.00   0.0  0
 15N  CONST_08  H4   CAD  CAF  CAL   180.00   0.0  0
 15N  CONST_09  H6   CAE  CAK  CAL   180.00   0.0  0
 15N  CONST_10  H5   CAC  CAD  CAF   180.00   0.0  0
 15N  Var_01    CAF  CAL  OAI  CAM  -163.43  30.0  1
 15N  Var_02    H7   CAG  OAH  CAK  -163.91  30.0  1

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
 15N  chir_01  CAM  OAI  CAG  CAJ  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
 15N  plan-1  OAA  0.020
 15N  plan-1  CAJ  0.020
 15N  plan-1  OAB  0.020
 15N  plan-1  CAM  0.020
 15N  plan-2  OAI  0.020
 15N  plan-2  CAL  0.020
 15N  plan-2  CAF  0.020
 15N  plan-2  CAD  0.020
 15N  plan-2  CAC  0.020
 15N  plan-2  CAE  0.020
 15N  plan-2  CAK  0.020
 15N  plan-2  OAH  0.020
 15N  plan-2  H3   0.020
 15N  plan-2  H4   0.020
 15N  plan-2  H5   0.020
 15N  plan-2  H6   0.020

