# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 08:50:17 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: (3R,5R)-5-(hydroxyamino)-3-methyl-D-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1C[C@@H](NO)N[C@H]1C(O)=O
#
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
 BG5  BG5  (3R,5R)-5-(hydroxyamino)-3-methyl-D-proline  ligand  22  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BG5
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
 BG5  C1   C  C      0   0.396  -0.1935   0.5974   0.7229
 BG5  C2   C  CH1    0  -0.149  -1.5467   0.7881   1.4317
 BG5  C3   C  CH1    0  -0.246  -1.4090   1.1904   2.9140
 BG5  C4   C  CH2    0  -0.461  -2.5868   2.1457   3.1046
 BG5  C5   C  CH1    0   0.018  -2.6688   2.8557   1.7614
 BG5  C6   C  CH3    0  -0.663  -1.4009   0.0240   3.8831
 BG5  N1   N  NH1    0  -0.620  -2.4095   1.7978   0.8143
 BG5  O1   O  OC    -1  -0.612   0.6053  -0.1859   1.2759
 BG5  N2   N  NH1    0  -0.347  -1.6553   3.9077   1.7394
 BG5  O2   O  OH1    0  -0.590  -1.7247   4.6342   0.5427
 BG5  O3   O  O      0  -0.603  -0.0089   1.2138  -0.3459
 BG5  H2   H  HCH1   0   0.201  -2.0558  -0.1880   1.3923
 BG5  H3   H  HCH1   0   0.221  -0.4843   1.7599   3.0454
 BG5  H41  H  HCH2   0   0.231  -3.5112   1.5854   3.2687
 BG5  H42  H  HCH2   0   0.239  -2.4673   2.8293   3.9483
 BG5  H5   H  HCH1   0   0.206  -3.6671   3.2897   1.5839
 BG5  H61  H  HCH3   0   0.217  -1.3397   0.3676   4.9177
 BG5  H62  H  HCH3   0   0.207  -2.3112  -0.5734   3.7863
 BG5  H63  H  HCH3   0   0.229  -0.5505  -0.6304   3.6960
 BG5  HN1  H  HNH1   0   0.338  -1.9621   2.1470  -0.0259
 BG5  HN2  H  HNH1   0   0.347  -1.8531   4.5622   2.4931
 BG5  HO2  H  HOH1   0   0.441  -2.6165   5.0075   0.4760

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
 BG5  C1  C2   single  1.539  0.020  1.539
 BG5  C1  O1   deloc   1.248  0.020  1.248
 BG5  C1  O3   deloc   1.248  0.020  1.248
 BG5  C2  C3   single  1.542  0.020  1.542
 BG5  C2  N1   single  1.465  0.020  1.465
 BG5  C2  H2   single  0.970  0.020  1.090
 BG5  C3  C4   single  1.528  0.020  1.528
 BG5  C3  C6   single  1.516  0.020  1.516
 BG5  C3  H3   single  0.970  0.020  1.090
 BG5  C4  C5   single  1.522  0.020  1.522
 BG5  C4  H41  single  0.970  0.020  1.090
 BG5  C4  H42  single  0.970  0.020  1.090
 BG5  C5  N1   single  1.443  0.020  1.443
 BG5  C5  N2   single  1.461  0.020  1.461
 BG5  C5  H5   single  0.970  0.020  1.090
 BG5  C6  H61  single  0.970  0.020  1.090
 BG5  C6  H62  single  0.970  0.020  1.090
 BG5  C6  H63  single  0.970  0.020  1.090
 BG5  N1  HN1  single  0.890  0.020  1.040
 BG5  N2  O2   single  1.402  0.020  1.402
 BG5  N2  HN2  single  0.890  0.020  1.040
 BG5  O2  HO2  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
 BG5  O3   C1  O1   126.51  3.000
 BG5  O3   C1  C2   117.60  3.000
 BG5  O1   C1  C2   115.88  3.000
 BG5  H2   C2  N1   108.88  3.000
 BG5  H2   C2  C3   107.87  3.000
 BG5  N1   C2  C3   106.14  3.000
 BG5  H2   C2  C1   106.26  3.000
 BG5  N1   C2  C1   114.15  3.000
 BG5  C3   C2  C1   113.35  3.000
 BG5  H3   C3  C6   108.61  3.000
 BG5  H3   C3  C4   108.12  3.000
 BG5  C6   C3  C4   113.90  3.000
 BG5  H3   C3  C2   109.07  3.000
 BG5  C6   C3  C2   114.46  3.000
 BG5  C4   C3  C2   102.36  3.000
 BG5  H42  C4  H41  107.30  3.000
 BG5  H42  C4  C5   113.31  3.000
 BG5  H41  C4  C5   109.03  3.000
 BG5  H42  C4  C3   113.78  3.000
 BG5  H41  C4  C3   110.48  3.000
 BG5  C5   C4  C3   102.89  3.000
 BG5  H5   C5  N2   110.00  3.000
 BG5  H5   C5  N1   110.21  3.000
 BG5  N2   C5  N1   113.15  3.000
 BG5  H5   C5  C4   112.00  3.000
 BG5  N2   C5  C4   108.18  3.000
 BG5  N1   C5  C4   103.16  3.000
 BG5  H63  C6  H62  107.85  3.000
 BG5  H63  C6  H61  107.95  3.000
 BG5  H62  C6  H61  107.62  3.000
 BG5  H63  C6  C3   110.88  3.000
 BG5  H62  C6  C3   111.06  3.000
 BG5  H61  C6  C3   111.33  3.000
 BG5  HN1  N1  C5   111.76  3.000
 BG5  HN1  N1  C2   109.08  3.000
 BG5  C5   N1  C2   109.54  3.000
 BG5  HN2  N2  O2   106.82  3.000
 BG5  HN2  N2  C5   108.49  3.000
 BG5  O2   N2  C5   110.60  3.000
 BG5  HO2  O2  N2   107.69  3.000

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
 BG5  chir_01  C2  C1  C3  N1  negativ
 BG5  chir_02  C3  C2  C4  C6  negativ
 BG5  chir_03  C5  N2  N1  C4  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
 BG5  plan-1  C1  0.020
 BG5  plan-1  C2  0.020
 BG5  plan-1  O1  0.020
 BG5  plan-1  O3  0.020

