# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 09:20:35 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (3R,5R)-5-[hydroxy(methyl)amino]-3-methyl-D-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1C[C@H](N[C@H]1C(O)=O)N(C)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
 BG4  BG4  (3R,5R)-5-[hydroxy(methyl)amino]-3-methyl-D-proline  ligand  25  12  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BG4
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
 BG4  C1   C  C      0   0.434  -0.1718   1.0688   0.7345
 BG4  C2   C  CH1    0  -0.176  -1.5080   0.8751   1.4773
 BG4  C3   C  CH1    0  -0.241  -1.3663   1.1276   3.0025
 BG4  C4   C  CH2    0  -0.436  -2.4474   2.1750   3.3092
 BG4  C5   C  CH1    0   0.053  -2.6584   2.8628   1.9660
 BG4  C6   C  CH3    0  -0.665  -1.4937  -0.1355   3.8366
 BG4  N1   N  NH1    0  -0.616  -2.6106   1.7350   1.0784
 BG4  O1   O  OC    -1  -0.591   0.7455   0.3022   1.0686
 BG4  N2   N  NT     0  -0.210  -1.5615   3.8237   1.7493
 BG4  O2   O  OH1    0  -0.633  -1.4825   4.1234   0.3721
 BG4  C7   C  CH3    0  -0.514  -1.8030   5.0756   2.4263
 BG4  O3   O  O      0  -0.620  -0.0953   1.9481  -0.1649
 BG4  H2   H  HCH1   0   0.221  -1.7930  -0.1723   1.3085
 BG4  H3   H  HCH1   0   0.231  -0.3877   1.5676   3.2047
 BG4  H41  H  HCH2   0   0.225  -3.3817   1.6943   3.6109
 BG4  H42  H  HCH2   0   0.234  -2.1588   2.8507   4.1150
 BG4  H5   H  HCH1   0   0.204  -3.6353   3.3658   1.8813
 BG4  H61  H  HCH3   0   0.221  -1.4158   0.0821   4.9038
 BG4  H62  H  HCH3   0   0.213  -2.4561  -0.6237   3.6663
 BG4  H63  H  HCH3   0   0.224  -0.7075  -0.8484   3.5848
 BG4  HN1  H  HNH1   0   0.335  -2.5862   1.9889   0.1007
 BG4  HO2  H  HOH1   0   0.453  -0.9154   3.3767   0.0509
 BG4  H71  H  HCH3   0   0.234  -0.9593   5.7500   2.2791
 BG4  H72  H  HCH3   0   0.227  -1.8998   4.8987   3.4967
 BG4  H73  H  HCH3   0   0.194  -2.7177   5.5841   2.0874

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
 BG4  C1  C2   single  1.541  0.020  1.541
 BG4  C1  O1   deloc   1.241  0.020  1.241
 BG4  C1  O3   deloc   1.260  0.020  1.260
 BG4  C2  C3   single  1.552  0.020  1.552
 BG4  C2  N1   single  1.454  0.020  1.454
 BG4  C2  H2   single  0.970  0.020  1.090
 BG4  C3  C4   single  1.536  0.020  1.536
 BG4  C3  C6   single  1.519  0.020  1.519
 BG4  C3  H3   single  0.970  0.020  1.090
 BG4  C4  C5   single  1.524  0.020  1.524
 BG4  C4  H41  single  0.970  0.020  1.090
 BG4  C4  H42  single  0.970  0.020  1.090
 BG4  C5  N1   single  1.436  0.020  1.436
 BG4  C5  N2   single  1.474  0.020  1.474
 BG4  C5  H5   single  0.970  0.020  1.090
 BG4  C6  H61  single  0.970  0.020  1.090
 BG4  C6  H62  single  0.970  0.020  1.090
 BG4  C6  H63  single  0.970  0.020  1.090
 BG4  N1  HN1  single  0.890  0.020  1.040
 BG4  N2  O2   single  1.412  0.020  1.412
 BG4  N2  C7   single  1.444  0.020  1.444
 BG4  O2  HO2  single  0.850  0.020  0.980
 BG4  C7  H71  single  0.970  0.020  1.090
 BG4  C7  H72  single  0.970  0.020  1.090
 BG4  C7  H73  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
 BG4  O3   C1  O1   125.33  3.000
 BG4  O3   C1  C2   118.97  3.000
 BG4  O1   C1  C2   115.68  3.000
 BG4  H2   C2  N1   108.96  3.000
 BG4  H2   C2  C3   109.25  3.000
 BG4  N1   C2  C3   104.03  3.000
 BG4  H2   C2  C1   105.71  3.000
 BG4  N1   C2  C1   116.81  3.000
 BG4  C3   C2  C1   111.96  3.000
 BG4  H3   C3  C6   107.97  3.000
 BG4  H3   C3  C4   108.60  3.000
 BG4  C6   C3  C4   113.47  3.000
 BG4  H3   C3  C2   109.22  3.000
 BG4  C6   C3  C2   113.37  3.000
 BG4  C4   C3  C2   104.05  3.000
 BG4  H42  C4  H41  107.14  3.000
 BG4  H42  C4  C5   114.10  3.000
 BG4  H41  C4  C5   108.88  3.000
 BG4  H42  C4  C3   112.56  3.000
 BG4  H41  C4  C3   110.90  3.000
 BG4  C5   C4  C3   103.25  3.000
 BG4  H5   C5  N2   110.54  3.000
 BG4  H5   C5  N1   109.90  3.000
 BG4  N2   C5  N1   113.35  3.000
 BG4  H5   C5  C4   113.36  3.000
 BG4  N2   C5  C4   108.71  3.000
 BG4  N1   C5  C4   100.70  3.000
 BG4  H63  C6  H62  107.88  3.000
 BG4  H63  C6  H61  107.72  3.000
 BG4  H62  C6  H61  107.71  3.000
 BG4  H63  C6  C3   110.87  3.000
 BG4  H62  C6  C3   111.09  3.000
 BG4  H61  C6  C3   111.41  3.000
 BG4  HN1  N1  C5   113.67  3.000
 BG4  HN1  N1  C2   113.31  3.000
 BG4  C5   N1  C2   108.67  3.000
 BG4  C7   N2  O2   106.43  3.000
 BG4  C7   N2  C5   111.83  3.000
 BG4  O2   N2  C5   108.87  3.000
 BG4  HO2  O2  N2   100.85  3.000
 BG4  H73  C7  H72  107.69  3.000
 BG4  H73  C7  H71  108.42  3.000
 BG4  H72  C7  H71  107.58  3.000
 BG4  H73  C7  N2   113.30  3.000
 BG4  H72  C7  N2   109.57  3.000
 BG4  H71  C7  N2   110.10  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
 BG4  Var_01  H71  C7  N2  C5  177.85  30.0  3

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
 BG4  chir_01  C2  C1  C3  N1  negativ
 BG4  chir_02  C3  C2  C4  C6  negativ
 BG4  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
 BG4  plan-1  C1  0.020
 BG4  plan-1  C2  0.020
 BG4  plan-1  O1  0.020
 BG4  plan-1  O3  0.020

