# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 20:30:45 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  30  13  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.466   3.3756  -0.0175   0.7392
 3WU  C6   C  CH1   0  -0.383  -1.3284  -0.3125  -0.8562
 3WU  C9   C  CH3   0  -0.403  -1.0854   2.7046  -0.5627
 3WU  C8   C  C     0   0.556  -2.0481  -0.6871   0.4169
 3WU  N1   N  NH1   0  -0.608   1.6905  -1.1917  -0.4638
 3WU  C2   C  CH1   0  -0.100   1.0203  -0.1263   0.2929
 3WU  C3   C  CH2   0  -0.454   2.1349   0.8639   0.6748
 3WU  C1   C  CH2   0  -0.286   3.1346  -0.9571  -0.4362
 3WU  C5   C  CH1   0   0.075  -0.0810   0.5467  -0.5276
 3WU  O1   O  O2    0  -0.489  -0.4657   1.6954   0.1938
 3WU  O2   O  O     0  -0.450  -1.7743  -1.6431   1.1028
 3WU  H13  H  HCH2  0   0.232   4.3075   0.5445   0.6622
 3WU  H14  H  HCH2  0   0.221   3.3993  -0.5792   1.6773
 3WU  H16  H  HCH3  0   0.234  -0.4613  -1.2738  -2.5830
 3WU  H17  H  HCH3  0   0.231  -0.5155  -2.3213  -1.1740
 3WU  H18  H  HCH3  0   0.233  -1.9938  -1.9684  -2.0648
 3WU  H19  H  HCH1  0   0.271  -1.9940   0.3316  -1.4368
 3WU  H20  H  HCH3  0   0.235  -1.1620   3.5896   0.0686
 3WU  H21  H  HCH3  0   0.205  -0.4980   2.9645  -1.4510
 3WU  H22  H  HCH3  0   0.207  -2.0956   2.4402  -0.8916
 3WU  H32  H  HCH1  0   0.230   0.5890  -0.5331   1.2139
 3WU  H33  H  HCH2  0   0.240   1.9248   1.3876   1.6061
 3WU  H34  H  HCH2  0   0.222   2.2605   1.6205  -0.1063
 3WU  H35  H  HCH2  0   0.207   3.4586  -0.4766  -1.3658
 3WU  H36  H  HCH2  0   0.231   3.6761  -1.9009  -0.3605
 3WU  H37  H  HCH1  0   0.213   0.3638   0.8328  -1.4949
 3WU  OXT  O  OH1   0  -0.586  -3.0298   0.1532   0.7227
 3WU  HXT  H  HOH1  0   0.475  -3.4406  -0.1144   1.5589
 3WU  H2   H  HNH1  0   0.350   1.4799  -2.0879  -0.0521
 3WU  C7   C  CH3   0  -0.643  -1.0530  -1.5456  -1.7102

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   double  1.208  0.020  1.208
 3WU  C8   C6   single  1.510  0.020  1.510
 3WU  C3   C4   single  1.523  0.020  1.523
 3WU  C3   C2   single  1.539  0.020  1.539
 3WU  C6   C7   single  1.525  0.020  1.525
 3WU  C6   C5   single  1.550  0.020  1.550
 3WU  C4   C1   single  1.524  0.020  1.524
 3WU  C9   O1   single  1.405  0.020  1.405
 3WU  C2   C5   single  1.529  0.020  1.529
 3WU  C2   N1   single  1.469  0.020  1.469
 3WU  C5   O1   single  1.410  0.020  1.410
 3WU  C1   N1   single  1.463  0.020  1.463
 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  single  1.328  0.020  1.328
 3WU  OXT  HXT  single  0.850  0.020  0.980
 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  107.85  3.000
 3WU  H14  C4   C1   110.39  3.000
 3WU  H13  C4   C1   113.47  3.000
 3WU  H14  C4   C3   110.55  3.000
 3WU  H13  C4   C3   113.24  3.000
 3WU  C1   C4   C3   101.27  3.000
 3WU  H19  C6   C5   106.02  3.000
 3WU  H19  C6   C8   107.69  3.000
 3WU  C5   C6   C8   110.03  3.000
 3WU  H19  C6   C7   106.79  3.000
 3WU  C5   C6   C7   114.94  3.000
 3WU  C8   C6   C7   110.96  3.000
 3WU  H22  C9   H21  107.95  3.000
 3WU  H22  C9   H20  107.78  3.000
 3WU  H21  C9   H20  108.34  3.000
 3WU  H22  C9   O1   113.27  3.000
 3WU  H21  C9   O1   111.73  3.000
 3WU  H20  C9   O1   107.60  3.000
 3WU  OXT  C8   O2   122.52  3.000
 3WU  OXT  C8   C6   112.93  3.000
 3WU  O2   C8   C6   124.55  3.000
 3WU  H2   N1   C1   109.93  3.000
 3WU  H2   N1   C2   109.82  3.000
 3WU  C1   N1   C2   108.93  3.000
 3WU  H32  C2   C5   109.33  3.000
 3WU  H32  C2   C3   108.39  3.000
 3WU  C5   C2   C3   111.81  3.000
 3WU  H32  C2   N1   110.09  3.000
 3WU  C5   C2   N1   111.80  3.000
 3WU  C3   C2   N1   105.31  3.000
 3WU  H34  C3   H33  107.46  3.000
 3WU  H34  C3   C2   110.53  3.000
 3WU  H33  C3   C2   112.45  3.000
 3WU  H34  C3   C4   109.68  3.000
 3WU  H33  C3   C4   113.54  3.000
 3WU  C2   C3   C4   103.18  3.000
 3WU  H36  C1   H35  106.96  3.000
 3WU  H36  C1   N1   110.64  3.000
 3WU  H35  C1   N1   110.25  3.000
 3WU  H36  C1   C4   113.67  3.000
 3WU  H35  C1   C4   109.72  3.000
 3WU  N1   C1   C4   105.63  3.000
 3WU  H37  C5   O1   110.34  3.000
 3WU  H37  C5   C2   107.12  3.000
 3WU  O1   C5   C2   106.29  3.000
 3WU  H37  C5   C6   106.42  3.000
 3WU  O1   C5   C6   109.91  3.000
 3WU  C2   C5   C6   116.70  3.000
 3WU  C5   O1   C9   115.46  3.000
 3WU  HXT  OXT  C8   109.71  3.000
 3WU  H18  C7   H17  108.11  3.000
 3WU  H18  C7   H16  107.74  3.000
 3WU  H17  C7   H16  107.78  3.000
 3WU  H18  C7   C6   109.86  3.000
 3WU  H17  C7   C6   112.99  3.000
 3WU  H16  C7   C6   110.19  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  CONST_01  HXT  OXT  C8  C6   180.00   0.0  0
 3WU  Var_01    C2   N1   C1  C4    19.28  30.0  1
 3WU  Var_02    C3   C4   C1  N1   -35.97  30.0  1
 3WU  Var_03    C1   C4   C3  C2    38.52  30.0  1
 3WU  Var_04    H20  C9   O1  C5  -169.88  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
 3WU  plan-1  HXT  0.020

