# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 01:15:30 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: (3S,3aR,6aS)-hexahydrofuro[3,2-d][1,2]oxazole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H]1NO[C@@H]2OCC[C@H]12
#
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
 GH7  GH7  '(3S,3aR,6aS)-hexahydrofuro[3,2-d][1,2]oxazole-3-carboxylic acid'  ligand  19  11  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GH7
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
 GH7  N41   N  NH1    0  -0.367   0.3257   1.3900   0.7292
 GH7  C01   C  CH1    0   0.317  -1.2672   0.5483  -0.6495
 GH7  O02   O  O2     0  -0.501  -2.5741   0.1037  -0.6424
 GH7  C03   C  CH2    0  -0.162  -2.6377  -1.2535  -0.1942
 GH7  C04   C  CH2    0  -0.490  -1.2718  -1.5722   0.3944
 GH7  C05   C  CH1    0  -0.383  -0.3392  -0.6251  -0.3658
 GH7  C06   C  CH1    0  -0.215   0.7829   0.0191   0.4642
 GH7  C07   C  C      0   0.409   2.1409  -0.0050  -0.2694
 GH7  O40   O  O      0  -0.596   2.5500   1.0719  -0.7460
 GH7  O42   O  O2     0  -0.433  -1.0562   1.4159   0.4564
 GH7  H1    H  HNH1   0   0.343   0.7787   1.9751   0.0257
 GH7  H011  H  HCH1   0   0.217  -1.0626   1.0785  -1.5894
 GH7  H031  H  HCH2   0   0.233  -3.4466  -1.3545   0.5310
 GH7  H032  H  HCH2   0   0.216  -2.8674  -1.8975  -1.0486
 GH7  H042  H  HCH2   0   0.245  -1.2490  -1.3556   1.4644
 GH7  H041  H  HCH2   0   0.258  -1.0064  -2.6208   0.2652
 GH7  H051  H  HCH1   0   0.272   0.0216  -1.0902  -1.2845
 GH7  H2    H  HCH1   0   0.240   0.8960  -0.5181   1.4109
 GH7  OXT   O  OC    -1  -0.603   2.6917  -1.1171  -0.3325

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
 GH7  C01  C05   single  1.523  0.020  1.523
 GH7  C01  O42   single  1.421  0.020  1.421
 GH7  C01  O02   single  1.380  0.020  1.380
 GH7  C05  C04   single  1.531  0.020  1.531
 GH7  C05  C06   single  1.537  0.020  1.537
 GH7  C04  C03   single  1.521  0.020  1.521
 GH7  O42  N41   single  1.409  0.020  1.409
 GH7  C03  O02   single  1.431  0.020  1.431
 GH7  N41  C06   single  1.469  0.020  1.469
 GH7  C06  C07   single  1.544  0.020  1.544
 GH7  O40  C07   deloc   1.247  0.020  1.247
 GH7  N41  H1    single  0.890  0.020  1.040
 GH7  C01  H011  single  0.970  0.020  1.090
 GH7  C03  H031  single  0.970  0.020  1.090
 GH7  C03  H032  single  0.970  0.020  1.090
 GH7  C04  H042  single  0.970  0.020  1.090
 GH7  C04  H041  single  0.970  0.020  1.090
 GH7  C05  H051  single  0.970  0.020  1.090
 GH7  C06  H2    single  0.970  0.020  1.090
 GH7  C07  OXT   deloc   1.243  0.020  1.243

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
 GH7  H1    N41  O42   106.93  3.000
 GH7  H1    N41  C06   105.80  3.000
 GH7  O42   N41  C06   106.71  3.000
 GH7  H011  C01  O42   110.09  3.000
 GH7  H011  C01  C05   114.70  3.000
 GH7  O42   C01  C05   103.58  3.000
 GH7  H011  C01  O02   109.65  3.000
 GH7  O42   C01  O02   109.46  3.000
 GH7  C05   C01  O02   109.13  3.000
 GH7  C03   O02  C01   110.44  3.000
 GH7  H032  C03  H031  107.99  3.000
 GH7  H032  C03  C04   111.55  3.000
 GH7  H031  C03  C04   112.90  3.000
 GH7  H032  C03  O02   108.84  3.000
 GH7  H031  C03  O02   109.21  3.000
 GH7  C04   C03  O02   106.26  3.000
 GH7  H041  C04  H042  107.59  3.000
 GH7  H041  C04  C05   112.84  3.000
 GH7  H042  C04  C05   110.55  3.000
 GH7  H041  C04  C03   112.00  3.000
 GH7  H042  C04  C03   110.88  3.000
 GH7  C05   C04  C03   103.02  3.000
 GH7  H051  C05  C06   113.07  3.000
 GH7  H051  C05  C04   110.84  3.000
 GH7  C06   C05  C04   115.84  3.000
 GH7  H051  C05  C01   111.90  3.000
 GH7  C06   C05  C01   102.86  3.000
 GH7  C04   C05  C01   101.42  3.000
 GH7  H2    C06  C07   108.21  3.000
 GH7  H2    C06  C05   109.68  3.000
 GH7  C07   C06  C05   112.27  3.000
 GH7  H2    C06  N41   109.52  3.000
 GH7  C07   C06  N41   111.97  3.000
 GH7  C05   C06  N41   105.15  3.000
 GH7  OXT   C07  O40   127.46  3.000
 GH7  OXT   C07  C06   115.34  3.000
 GH7  O40   C07  C06   117.19  3.000
 GH7  C01   O42  N41   106.56  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
 GH7  Var_01  C06  N41  O42  C01  -35.69  30.0  1
 GH7  Var_02  C04  C03  O02  C01   12.43  30.0  1
 GH7  Var_03  C05  C04  C03  O02  -27.13  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
 GH7  chir_01  C01  C05  O42  O02  positiv
 GH7  chir_02  C05  C06  C04  C01  negativ
 GH7  chir_03  C06  N41  C05  C07  negativ

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
 GH7  plan-1  C06  0.020
 GH7  plan-1  C07  0.020
 GH7  plan-1  O40  0.020
 GH7  plan-1  OXT  0.020

