# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 01:14:36 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  23  11  .  2021-08-07  2021-08-07  
;
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   0.525  -0.2056   0.8536   0.7276
 BG5  C2   C  CR15  0  -0.145  -1.5292   0.8243   1.4590
 BG5  C3   C  CR15  0  -0.267  -1.3841   1.1928   2.9618
 BG5  C4   C  CH2   0  -0.453  -2.5088   2.2102   3.1729
 BG5  C5   C  CR15  0   0.004  -2.6430   2.8680   1.8100
 BG5  C6   C  CH3   0  -0.664  -1.4554   0.0023   3.9010
 BG5  N1   N  NR15  0  -0.602  -2.5135   1.7432   0.9192
 BG5  O1   O  OH1   0  -0.593   0.6736   0.0256   1.2829
 BG5  N2   N  NH1   0  -0.341  -1.5690   3.8447   1.6668
 BG5  O2   O  OH1   0  -0.585  -1.6692   4.5154   0.4428
 BG5  O3   O  O     0  -0.439   0.0319   1.5044  -0.2585
 BG5  H2   H  HCR5  0   0.268  -1.8934  -0.2089   1.3696
 BG5  H3   H  HCR5  0   0.252  -0.4298   1.7004   3.1189
 BG5  H41  H  HCH2  0   0.244  -3.4458   1.7061   3.4197
 BG5  H42  H  HCH2  0   0.251  -2.2973   2.9159   3.9778
 BG5  H5   H  HCR5  0   0.228  -3.6260   3.3411   1.6650
 BG5  H61  H  HCH3  0   0.232  -1.4092   0.3309   4.9404
 BG5  H62  H  HCH3  0   0.222  -2.3878  -0.5505   3.7683
 BG5  H63  H  HCH3  0   0.234  -0.6295  -0.6901   3.7388
 BG5  HN1  H  HNR5  0   0.354  -2.3205   2.0203  -0.0345
 BG5  HO1  H  HOH1  0   0.481   1.5073   0.0441   0.7893
 BG5  HN2  H  HNH1  0   0.351  -1.6678   4.5420   2.4009
 BG5  HO2  H  HOH1  0   0.443  -2.5262   4.9675   0.4225

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  1.513  0.020  1.513
 BG5  C1  O1   single  1.329  0.020  1.329
 BG5  C1  O3   double  1.205  0.020  1.205
 BG5  C2  C3   single  1.554  0.020  1.554
 BG5  C2  N1   single  1.451  0.020  1.451
 BG5  C2  H2   single  0.970  0.020  1.090
 BG5  C3  C4   single  1.531  0.020  1.531
 BG5  C3  C6   single  1.518  0.020  1.518
 BG5  C3  H3   single  0.970  0.020  1.090
 BG5  C4  C5   single  1.519  0.020  1.519
 BG5  C4  H41  single  0.970  0.020  1.090
 BG5  C4  H42  single  0.970  0.020  1.090
 BG5  C5  N1   single  1.441  0.020  1.441
 BG5  C5  N2   single  1.459  0.020  1.459
 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  O1  HO1  single  0.850  0.020  0.980
 BG5  N2  O2   single  1.399  0.020  1.399
 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   123.22  3.000
 BG5  O3   C1  C2   125.35  3.000
 BG5  O1   C1  C2   111.39  3.000
 BG5  H2   C2  N1   109.90  3.000
 BG5  H2   C2  C3   109.42  3.000
 BG5  N1   C2  C3   105.84  3.000
 BG5  H2   C2  C1   105.60  3.000
 BG5  N1   C2  C1   113.68  3.000
 BG5  C3   C2  C1   112.41  3.000
 BG5  H3   C3  C6   108.45  3.000
 BG5  H3   C3  C4   108.25  3.000
 BG5  C6   C3  C4   113.66  3.000
 BG5  H3   C3  C2   109.32  3.000
 BG5  C6   C3  C2   114.07  3.000
 BG5  C4   C3  C2   102.84  3.000
 BG5  H42  C4  H41  107.34  3.000
 BG5  H42  C4  C5   113.50  3.000
 BG5  H41  C4  C5   109.07  3.000
 BG5  H42  C4  C3   112.89  3.000
 BG5  H41  C4  C3   110.77  3.000
 BG5  C5   C4  C3   103.24  3.000
 BG5  H5   C5  N2   110.91  3.000
 BG5  H5   C5  N1   109.54  3.000
 BG5  N2   C5  N1   113.32  3.000
 BG5  H5   C5  C4   112.54  3.000
 BG5  N2   C5  C4   108.24  3.000
 BG5  N1   C5  C4   102.04  3.000
 BG5  H63  C6  H62  107.90  3.000
 BG5  H63  C6  H61  107.52  3.000
 BG5  H62  C6  H61  107.72  3.000
 BG5  H63  C6  C3   111.75  3.000
 BG5  H62  C6  C3   111.21  3.000
 BG5  H61  C6  C3   110.56  3.000
 BG5  HN1  N1  C5   112.72  3.000
 BG5  HN1  N1  C2   113.25  3.000
 BG5  C5   N1  C2   108.99  3.000
 BG5  HO1  O1  C1   110.15  3.000
 BG5  HN2  N2  O2   107.20  3.000
 BG5  HN2  N2  C5   108.46  3.000
 BG5  O2   N2  C5   110.74  3.000
 BG5  HO2  O2  N2   107.77  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
 BG5  CONST_01  HO1  O1  C1  C2  180.00  0.0  0

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
 BG5  plan-1  HO1  0.020

