# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 15:26:43 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  26  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   1.033   2.1874   0.9514   0.3296
 MQ4  C2   C  CH2   0  -0.494  -2.0096  -1.3205   0.6041
 MQ4  C3   C  CR15  0  -0.397  -2.1642  -0.2175  -0.4535
 MQ4  C9   C  C1    0   0.209   1.9509  -0.7691  -1.4839
 MQ4  C4   C  CH2   0  -0.462  -0.8387   0.5501  -0.4377
 MQ4  C5   C  CR5   0  -0.023   0.1292  -0.4937   0.0640
 MQ4  C6   C  CR5   0   0.292  -0.5221  -1.5274   0.6363
 MQ4  N10  N  NH2   0  -0.843  -0.0219  -2.6103   1.2943
 MQ4  C8   C  CH1   0  -0.675   1.6228  -0.4004  -0.0501
 MQ4  F1   F  F     0  -0.305   3.5274   0.9428   0.2806
 MQ4  F3   F  F     0  -0.305   1.7856   1.9301  -0.4944
 MQ4  F4   F  F     0  -0.297   1.8347   1.3089   1.5667
 MQ4  O6   O  O     0  -0.364   2.5519  -1.7662  -1.7897
 MQ4  H1   H  HCH2  0   0.268  -2.3538  -1.0022   1.5934
 MQ4  H2   H  HCH2  0   0.266  -2.5549  -2.2307   0.3485
 MQ4  H3   H  HCR5  0   0.307  -2.2589  -0.7099  -1.4285
 MQ4  H4   H  H     0   0.211   1.5323  -0.0945  -2.2487
 MQ4  H5   H  HCH2  0   0.247  -0.5975   0.9393  -1.4290
 MQ4  H6   H  HCH2  0   0.240  -0.8882   1.4128   0.2353
 MQ4  H7   H  HNH2  0   0.384   0.9459  -2.8510   1.1570
 MQ4  H8   H  HNH2  0   0.390  -0.6161  -3.4215   1.3431
 MQ4  H9   H  HCH1  0   0.311   2.1090  -1.1295   0.6044
 MQ4  H10  H  HOH1  0   0.481  -5.2510   0.4953  -0.0039
 MQ4  C7   C  C     0   0.561  -3.3853   0.6432  -0.2953
 MQ4  O11  O  O     0  -0.441  -3.4010   1.8465  -0.3750
 MQ4  O12  O  OH1   0  -0.594  -4.4773  -0.0829  -0.0823

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  1.204  0.020  1.204
 MQ4  F4   C1   single  1.335  0.020  1.335
 MQ4  C9   C8   single  1.516  0.020  1.516
 MQ4  F1   C1   single  1.341  0.020  1.341
 MQ4  C1   C8   single  1.513  0.020  1.513
 MQ4  C1   F3   single  1.341  0.020  1.341
 MQ4  C8   C5   single  1.501  0.020  1.501
 MQ4  N10  C6   single  1.362  0.020  1.362
 MQ4  C5   C6   double  1.349  0.020  1.349
 MQ4  C5   C4   single  1.509  0.020  1.509
 MQ4  C6   C2   single  1.502  0.020  1.502
 MQ4  C4   C3   single  1.532  0.020  1.532
 MQ4  C2   C3   single  1.536  0.020  1.536
 MQ4  C3   C7   single  1.502  0.020  1.502
 MQ4  C7   O11  double  1.206  0.020  1.206
 MQ4  C7   O12  single  1.329  0.020  1.329
 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
 MQ4  O12  H10  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
 MQ4  F4   C1   F3   107.14  3.000
 MQ4  F3   C1   F1   106.36  3.000
 MQ4  F4   C1   F1   107.43  3.000
 MQ4  F3   C1   C8   112.70  3.000
 MQ4  F1   C1   C8   110.98  3.000
 MQ4  F4   C1   C8   111.91  3.000
 MQ4  H2   C2   H1   107.27  3.000
 MQ4  H2   C2   C6   112.64  3.000
 MQ4  H1   C2   C6   109.39  3.000
 MQ4  H2   C2   C3   112.79  3.000
 MQ4  H1   C2   C3   112.45  3.000
 MQ4  C6   C2   C3   102.32  3.000
 MQ4  H3   C3   C7   106.30  3.000
 MQ4  H3   C3   C4   108.00  3.000
 MQ4  C7   C3   C4   114.53  3.000
 MQ4  H3   C3   C2   107.37  3.000
 MQ4  C7   C3   C2   114.88  3.000
 MQ4  C4   C3   C2   105.41  3.000
 MQ4  H4   C9   O6   121.35  3.000
 MQ4  H4   C9   C8   115.15  3.000
 MQ4  O6   C9   C8   123.34  3.000
 MQ4  H6   C4   H5   106.68  3.000
 MQ4  H6   C4   C5   111.68  3.000
 MQ4  H5   C4   C5   113.99  3.000
 MQ4  H6   C4   C3   111.22  3.000
 MQ4  H5   C4   C3   111.13  3.000
 MQ4  C5   C4   C3   102.23  3.000
 MQ4  C8   C5   C6   124.08  3.000
 MQ4  C6   C5   C4   111.18  3.000
 MQ4  C8   C5   C4   124.74  3.000
 MQ4  N10  C6   C5   129.54  3.000
 MQ4  C5   C6   C2   111.31  3.000
 MQ4  N10  C6   C2   118.91  3.000
 MQ4  H8   N10  H7   112.41  3.000
 MQ4  H8   N10  C6   116.56  3.000
 MQ4  H7   N10  C6   118.51  3.000
 MQ4  H9   C8   C5   110.82  3.000
 MQ4  H9   C8   C9   107.91  3.000
 MQ4  C5   C8   C9   105.79  3.000
 MQ4  H9   C8   C1   106.22  3.000
 MQ4  C5   C8   C1   114.06  3.000
 MQ4  C9   C8   C1   111.94  3.000
 MQ4  O12  C7   O11  123.03  3.000
 MQ4  O12  C7   C3   111.83  3.000
 MQ4  O11  C7   C3   125.12  3.000
 MQ4  H10  O12  C7   110.07  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  CONST_01  H10  O12  C7  C3  180.00   0.0  0
 MQ4  Var_01    C4   C5   C6  C2   -0.24  30.0  1
 MQ4  Var_02    C6   C5   C4  C3  -16.49  30.0  1
 MQ4  Var_03    H7   N10  C6  C2  167.58  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  H10  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

