# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 21:14:31 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=C(C[C@@H](C1)C(O)=O)[C@@H](C=O)C(F)(F)F
#
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
 MQ4  MQ4  '(1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid'  ligand  25  16  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MQ4
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
 MQ4  C1   C  CT     0   1.035   2.1708   0.9628   0.3302
 MQ4  C2   C  CH2    0  -0.494  -1.9952  -1.4203   0.4898
 MQ4  C3   C  CH1    0  -0.387  -2.1794  -0.2373  -0.4640
 MQ4  C9   C  C1     0   0.207   1.9783  -0.8108  -1.4380
 MQ4  C4   C  CH2    0  -0.467  -0.8488   0.5317  -0.4103
 MQ4  C5   C  C      0  -0.031   0.1333  -0.5172   0.0524
 MQ4  C6   C  C      0   0.287  -0.5067  -1.6058   0.5291
 MQ4  N10  N  NH2    0  -0.842   0.0176  -2.7782   0.9952
 MQ4  C8   C  CH1    0  -0.671   1.6292  -0.4037  -0.0223
 MQ4  F1   F  F      0  -0.307   3.5129   0.9652   0.3130
 MQ4  F3   F  F      0  -0.306   1.7831   1.9172  -0.5276
 MQ4  F4   F  F      0  -0.299   1.7891   1.3509   1.5502
 MQ4  O6   O  O      0  -0.371   2.5528  -1.8338  -1.7124
 MQ4  H1   H  HCH2   0   0.243  -2.3630  -1.1965   1.4969
 MQ4  H2   H  HCH2   0   0.240  -2.5155  -2.3230   0.1616
 MQ4  H3   H  HCH1   0   0.246  -2.2642  -0.6536  -1.4762
 MQ4  H4   H  H      0   0.208   1.5929  -0.1414  -2.2247
 MQ4  H5   H  HCH2   0   0.224  -0.6013   0.9658  -1.3818
 MQ4  H6   H  HCH2   0   0.218  -0.9038   1.3700   0.2940
 MQ4  H7   H  HNH2   0   0.378   0.9813  -2.7812   1.2901
 MQ4  H8   H  HNH2   0   0.386  -0.5707  -3.3061   1.6193
 MQ4  H9   H  HCH1   0   0.305   2.1113  -1.1097   0.6617
 MQ4  C7   C  C      0   0.420  -3.4362   0.6101  -0.2355
 MQ4  O11  O  O      0  -0.614  -3.4071   1.7801  -0.6695
 MQ4  O12  O  OC    -1  -0.610  -4.3992   0.0546   0.3315

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
 MQ4  O6   C9   double  1.205  0.020  1.205
 MQ4  F4   C1   single  1.336  0.020  1.336
 MQ4  C9   C8   single  1.514  0.020  1.514
 MQ4  F1   C1   single  1.342  0.020  1.342
 MQ4  C1   C8   single  1.512  0.020  1.512
 MQ4  C1   F3   single  1.341  0.020  1.341
 MQ4  C8   C5   single  1.502  0.020  1.502
 MQ4  N10  C6   single  1.366  0.020  1.366
 MQ4  C5   C6   double  1.350  0.020  1.350
 MQ4  C5   C4   single  1.510  0.020  1.510
 MQ4  C6   C2   single  1.501  0.020  1.501
 MQ4  C4   C3   single  1.538  0.020  1.538
 MQ4  C2   C3   single  1.531  0.020  1.531
 MQ4  C3   C7   single  1.533  0.020  1.533
 MQ4  C7   O11  deloc   1.248  0.020  1.248
 MQ4  C7   O12  deloc   1.248  0.020  1.248
 MQ4  C2   H1   single  0.970  0.020  1.090
 MQ4  C2   H2   single  0.970  0.020  1.090
 MQ4  C3   H3   single  0.970  0.020  1.090
 MQ4  C9   H4   single  0.930  0.020  1.080
 MQ4  C4   H5   single  0.970  0.020  1.090
 MQ4  C4   H6   single  0.970  0.020  1.090
 MQ4  N10  H7   single  0.890  0.020  1.040
 MQ4  N10  H8   single  0.890  0.020  1.040
 MQ4  C8   H9   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
 MQ4  F4   C1   F3   107.15  3.000
 MQ4  F3   C1   F1   106.24  3.000
 MQ4  F4   C1   F1   107.27  3.000
 MQ4  F3   C1   C8   113.00  3.000
 MQ4  F1   C1   C8   110.91  3.000
 MQ4  F4   C1   C8   111.91  3.000
 MQ4  H2   C2   H1   106.57  3.000
 MQ4  H2   C2   C6   112.22  3.000
 MQ4  H1   C2   C6   109.53  3.000
 MQ4  H2   C2   C3   113.21  3.000
 MQ4  H1   C2   C3   112.00  3.000
 MQ4  C6   C2   C3   103.37  3.000
 MQ4  H3   C3   C7   106.48  3.000
 MQ4  H3   C3   C4   106.78  3.000
 MQ4  C7   C3   C4   115.33  3.000
 MQ4  H3   C3   C2   106.91  3.000
 MQ4  C7   C3   C2   115.66  3.000
 MQ4  C4   C3   C2   105.10  3.000
 MQ4  H4   C9   O6   121.31  3.000
 MQ4  H4   C9   C8   115.05  3.000
 MQ4  O6   C9   C8   123.45  3.000
 MQ4  H6   C4   H5   106.19  3.000
 MQ4  H6   C4   C5   111.54  3.000
 MQ4  H5   C4   C5   113.66  3.000
 MQ4  H6   C4   C3   111.18  3.000
 MQ4  H5   C4   C3   111.33  3.000
 MQ4  C5   C4   C3   103.07  3.000
 MQ4  C8   C5   C6   123.42  3.000
 MQ4  C6   C5   C4   111.11  3.000
 MQ4  C8   C5   C4   125.46  3.000
 MQ4  N10  C6   C5   129.09  3.000
 MQ4  C5   C6   C2   111.19  3.000
 MQ4  N10  C6   C2   119.72  3.000
 MQ4  H8   N10  H7   112.07  3.000
 MQ4  H8   N10  C6   115.91  3.000
 MQ4  H7   N10  C6   118.00  3.000
 MQ4  H9   C8   C5   111.02  3.000
 MQ4  H9   C8   C9   108.02  3.000
 MQ4  C5   C8   C9   104.82  3.000
 MQ4  H9   C8   C1   106.23  3.000
 MQ4  C5   C8   C1   114.43  3.000
 MQ4  C9   C8   C1   112.24  3.000
 MQ4  O12  C7   O11  126.38  3.000
 MQ4  O12  C7   C3   117.02  3.000
 MQ4  O11  C7   C3   116.57  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
 MQ4  Var_01  C4  C5   C6  C2    -1.69  30.0  1
 MQ4  Var_02  C6  C5   C4  C3   -13.74  30.0  1
 MQ4  Var_03  H7  N10  C6  C2  -160.73  30.0  2

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
 MQ4  chir_01  C3  C4  C2  C7  negativ
 MQ4  chir_02  C8  C9  C1  C5  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
 MQ4  plan-1  C3   0.020
 MQ4  plan-1  C7   0.020
 MQ4  plan-1  O11  0.020
 MQ4  plan-1  O12  0.020
 MQ4  plan-2  C9   0.020
 MQ4  plan-2  C8   0.020
 MQ4  plan-2  O6   0.020
 MQ4  plan-2  H4   0.020

