# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 13:27:42 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]([C@@H](C)C(O)=O)[C@@H]1CCCN1
#
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
 3WU  3WU  '(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid'  peptide  29  13  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3WU
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
 3WU  C4   C  CH2    0  -0.497   3.4200  -0.1203   0.4253
 3WU  C6   C  CH1    0  -0.394  -1.3613  -0.0933  -0.7826
 3WU  C9   C  CH3    0  -0.427  -1.0244   2.9505  -0.4706
 3WU  C8   C  C      0   0.426  -1.7380  -0.9845   0.4177
 3WU  N1   N  NH1    0  -0.623   1.4630  -1.1548  -0.3161
 3WU  C2   C  CH1    0  -0.090   0.9897   0.0666   0.3160
 3WU  C3   C  CH2    0  -0.456   2.2709   0.9073   0.4535
 3WU  C1   C  CH2    0  -0.233   2.7073  -1.4726   0.3617
 3WU  C5   C  CH1    0   0.139  -0.1098   0.7660  -0.4778
 3WU  O1   O  O2     0  -0.370  -0.4220   1.9248   0.2696
 3WU  O2   O  O      0  -0.600  -2.3657  -0.4380   1.3459
 3WU  H13  H  HCH2   0   0.219   4.0452   0.0223  -0.4573
 3WU  H14  H  HCH2   0   0.216   4.0731  -0.0500   1.2949
 3WU  H16  H  HCH3   0   0.143  -1.0689  -0.1684  -2.9243
 3WU  H17  H  HCH3   0   0.143  -0.3387  -1.5249  -2.0803
 3WU  H18  H  HCH3   0   0.189  -2.0840  -1.4642  -2.3031
 3WU  H19  H  HCH1   0   0.239  -2.1895   0.6089  -0.9271
 3WU  H20  H  HCH3   0   0.211  -1.1277   3.8179   0.1817
 3WU  H21  H  HCH3   0   0.228  -0.4178   3.2416  -1.3375
 3WU  H22  H  HCH3   0   0.138  -2.0228   2.6877  -0.8388
 3WU  H32  H  HCH1   0   0.222   0.5989  -0.1338   1.3289
 3WU  H33  H  HCH2   0   0.225   2.2627   1.4963   1.3696
 3WU  H34  H  HCH2   0   0.243   2.3625   1.6113  -0.3765
 3WU  H35  H  HCH2   0   0.187   3.2750  -2.2284  -0.1853
 3WU  H36  H  HCH2   0   0.246   2.5481  -1.8558   1.3817
 3WU  H37  H  HCH1   0   0.173   0.3254   1.0687  -1.4465
 3WU  OXT  O  OC    -1  -0.639  -1.3773  -2.1822   0.3846
 3WU  H2   H  HNH1   0   0.300   0.7732  -1.8891  -0.2038
 3WU  C7   C  CH3    0  -0.557  -1.2002  -0.8615  -2.0898

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
 3WU  C8  O2   deloc   1.247  0.020  1.247
 3WU  C8  C6   single  1.542  0.020  1.542
 3WU  C3  C4   single  1.542  0.020  1.542
 3WU  C3  C2   single  1.539  0.020  1.539
 3WU  C6  C7   single  1.525  0.020  1.525
 3WU  C6  C5   single  1.548  0.020  1.548
 3WU  C4  C1   single  1.530  0.020  1.530
 3WU  C9  O1   single  1.401  0.020  1.401
 3WU  C2  C5   single  1.526  0.020  1.526
 3WU  C2  N1   single  1.454  0.020  1.454
 3WU  C5  O1   single  1.414  0.020  1.414
 3WU  C1  N1   single  1.452  0.020  1.452
 3WU  C4  H13  single  0.970  0.020  1.090
 3WU  C4  H14  single  0.970  0.020  1.090
 3WU  C7  H16  single  0.970  0.020  1.090
 3WU  C7  H17  single  0.970  0.020  1.090
 3WU  C7  H18  single  0.970  0.020  1.090
 3WU  C6  H19  single  0.970  0.020  1.090
 3WU  C9  H20  single  0.970  0.020  1.090
 3WU  C9  H21  single  0.970  0.020  1.090
 3WU  C9  H22  single  0.970  0.020  1.090
 3WU  C2  H32  single  0.970  0.020  1.090
 3WU  C3  H33  single  0.970  0.020  1.090
 3WU  C3  H34  single  0.970  0.020  1.090
 3WU  C1  H35  single  0.970  0.020  1.090
 3WU  C1  H36  single  0.970  0.020  1.090
 3WU  C5  H37  single  0.970  0.020  1.090
 3WU  C8  OXT  deloc   1.251  0.020  1.251
 3WU  N1  H2   single  0.890  0.020  1.040

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
 3WU  H14  C4  H13  107.08  3.000
 3WU  H14  C4  C1   111.67  3.000
 3WU  H13  C4  C1   110.42  3.000
 3WU  H14  C4  C3   112.90  3.000
 3WU  H13  C4  C3   110.78  3.000
 3WU  C1   C4  C3   104.04  3.000
 3WU  H19  C6  C5   106.34  3.000
 3WU  H19  C6  C8   106.77  3.000
 3WU  C5   C6  C8   111.41  3.000
 3WU  H19  C6  C7   106.85  3.000
 3WU  C5   C6  C7   111.28  3.000
 3WU  C8   C6  C7   113.70  3.000
 3WU  H22  C9  H21  107.57  3.000
 3WU  H22  C9  H20  107.79  3.000
 3WU  H21  C9  H20  108.30  3.000
 3WU  H22  C9  O1   113.17  3.000
 3WU  H21  C9  O1   111.95  3.000
 3WU  H20  C9  O1   107.88  3.000
 3WU  OXT  C8  O2   125.76  3.000
 3WU  OXT  C8  C6   117.54  3.000
 3WU  O2   C8  C6   116.70  3.000
 3WU  H2   N1  C1   111.89  3.000
 3WU  H2   N1  C2   109.79  3.000
 3WU  C1   N1  C2   105.05  3.000
 3WU  H32  C2  C5   107.78  3.000
 3WU  H32  C2  C3   108.17  3.000
 3WU  C5   C2  C3   113.34  3.000
 3WU  H32  C2  N1   111.19  3.000
 3WU  C5   C2  N1   113.16  3.000
 3WU  C3   C2  N1   103.10  3.000
 3WU  H34  C3  H33  106.93  3.000
 3WU  H34  C3  C2   110.74  3.000
 3WU  H33  C3  C2   111.37  3.000
 3WU  H34  C3  C4   110.68  3.000
 3WU  H33  C3  C4   112.43  3.000
 3WU  C2   C3  C4   104.76  3.000
 3WU  H36  C1  H35  107.35  3.000
 3WU  H36  C1  N1   112.63  3.000
 3WU  H35  C1  N1   111.29  3.000
 3WU  H36  C1  C4   109.66  3.000
 3WU  H35  C1  C4   112.98  3.000
 3WU  N1   C1  C4   103.01  3.000
 3WU  H37  C5  O1   109.03  3.000
 3WU  H37  C5  C2   107.34  3.000
 3WU  O1   C5  C2   105.06  3.000
 3WU  H37  C5  C6   107.33  3.000
 3WU  O1   C5  C6   112.36  3.000
 3WU  C2   C5  C6   115.50  3.000
 3WU  C5   O1  C9   114.57  3.000
 3WU  H18  C7  H17  107.85  3.000
 3WU  H18  C7  H16  107.37  3.000
 3WU  H17  C7  H16  107.37  3.000
 3WU  H18  C7  C6   111.12  3.000
 3WU  H17  C7  C6   112.56  3.000
 3WU  H16  C7  C6   110.36  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
 3WU  Var_01  C2   N1  C1  C4   -44.84  30.0  1
 3WU  Var_02  C3   C4  C1  N1    28.52  30.0  1
 3WU  Var_03  C1   C4  C3  C2    -3.39  30.0  1
 3WU  Var_04  H20  C9  O1  C5  -174.57  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
 3WU  chir_01  C6  C8  C7  C5  positiv
 3WU  chir_02  C2  N1  C5  C3  positiv
 3WU  chir_03  C5  O1  C2  C6  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
 3WU  plan-1  C6   0.020
 3WU  plan-1  C8   0.020
 3WU  plan-1  O2   0.020
 3WU  plan-1  OXT  0.020

