# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 04:02:54 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: (2R)-2-[(1-{[(1R)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl}cyclopentyl)methyl]pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H](CC1(CCCC1)C(=O)N[C@H](Cc2oc(cn2)c3ccccc3)C(O)=O)C(O)=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
 HA0  HA0  '(2R)-2-[(1-{[(1R)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl}cyclopentyl)methyl]pentanoic acid'  ligand  62  32  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HA0
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
 HA0  C     C  C     0   0.617   0.4517  -0.0512  -0.2410
 HA0  N     N  NH1   0  -0.634   0.5019   0.9557  -1.1378
 HA0  O     O  O     0  -0.478   0.1861   0.1496   0.9336
 HA0  C1    C  C     0   0.554   1.5076   3.0837  -1.6166
 HA0  OXT   O  OH1   0  -0.585   1.7705   4.2820  -1.1269
 HA0  N3    N  N     0  -0.421  -2.0365   2.7235   1.3523
 HA0  C4    C  CH2   0  -0.429   0.0657  -1.7715  -2.0753
 HA0  C5    C  CH2   0  -0.418   0.2709  -2.5237   0.1544
 HA0  O6    O  O     0  -0.419  -2.5232   1.3138  -0.2579
 HA0  CA    C  CH1   0  -0.357   3.2125  -1.3852   0.2787
 HA0  CB    C  CR15  0  -0.241  -2.9364   1.7979   1.8220
 HA0  CD    C  CH3   0  -0.662   7.0099  -2.2992   0.6877
 HA0  CH    C  CH2   0  -0.536  -0.8715   3.0043  -0.8284
 HA0  C11   C  CH1   0  -0.204   0.5196   2.3346  -0.7413
 HA0  C17   C  CR16  0  -0.314  -4.4919  -0.9032   1.8943
 HA0  C20   C  CR16  0  -0.237  -5.3097  -2.0186   1.8237
 HA0  C21   C  CR16  0  -0.263  -5.7393  -2.4948   0.5908
 HA0  CA1   C  CT    0  -0.255   0.8190  -1.4367  -0.7757
 HA0  CB1   C  CH2   0  -0.411   4.6557  -1.7964  -0.0654
 HA0  CB2   C  C     0   0.552   3.2366   0.0229   0.8257
 HA0  CD2   C  CR6   0   0.006  -4.0970  -0.2395   0.7301
 HA0  CE3   C  CR16  0  -0.290  -4.5392  -0.7174  -0.5046
 HA0  CG1   C  CH2   0  -0.448  -1.3610  -2.0895  -1.6227
 HA0  OG1   O  O     0  -0.445   3.3959   1.0106   0.1482
 HA0  CG2   C  CH2   0  -0.445  -1.2247  -2.6169  -0.1772
 HA0  OG2   O  OH1   0  -0.589   3.1321   0.0650   2.1482
 HA0  CG3   C  CR5   0   0.344  -3.2341   0.9230   0.8303
 HA0  CH2   C  CH2   0  -0.393   2.3402  -1.5189  -0.9733
 HA0  O1    O  O     0  -0.427   1.9711   2.6508  -2.6397
 HA0  CZ1   C  CR5   0   0.498  -1.8195   2.3858   0.1272
 HA0  CZ3   C  CR16  0  -0.237  -5.3509  -1.8397  -0.5697
 HA0  HN    H  HNH1  0   0.396   0.7971   0.7615  -2.0816
 HA0  HO1   H  HOH1  0   0.491   2.3741   4.7640  -1.7129
 HA0  H4    H  HCH2  0   0.237   0.1060  -0.9998  -2.8458
 HA0  H4A   H  HCH2  0   0.237   0.5335  -2.6596  -2.5098
 HA0  H5    H  HCH2  0   0.229   0.7715  -3.4622  -0.1024
 HA0  H5A   H  HCH2  0   0.240   0.4617  -2.3357   1.2096
 HA0  HA    H  HCH1  0   0.265   2.8438  -2.0602   1.0557
 HA0  HB    H  HCR5  0   0.271  -3.3212   1.8289   2.8288
 HA0  HD    H  HCH3  0   0.219   6.9433  -3.3381   0.3599
 HA0  HDA   H  HCH3  0   0.219   7.4324  -1.7203  -0.1354
 HA0  HDB   H  HCH3  0   0.231   7.7158  -2.2577   1.5172
 HA0  HG    H  HCH2  0   0.221   5.2515  -2.3415   1.9309
 HA0  HGA   H  HCH2  0   0.222   5.7665  -0.7359   1.4611
 HA0  HH    H  HCH2  0   0.291  -0.7831   4.0594  -0.5718
 HA0  HHA   H  HCH2  0   0.286  -1.2514   2.9355  -1.8490
 HA0  H11   H  HCH1  0   0.305   0.8619   2.4066   0.2934
 HA0  H20   H  HCR6  0   0.260  -5.6016  -2.5252   2.7343
 HA0  H21   H  HCR6  0   0.259  -6.3727  -3.3704   0.5362
 HA0  HB1   H  HCH2  0   0.237   4.6122  -2.8154  -0.4605
 HA0  HB1A  H  HCH2  0   0.227   5.0208  -1.1679  -0.8842
 HA0  HE3   H  HCR6  0   0.256  -4.2590  -0.2134  -1.4204
 HA0  HG1   H  HCH2  0   0.232  -1.9728  -1.1870  -1.6402
 HA0  HG1A  H  HCH2  0   0.232  -1.8453  -2.8056  -2.2869
 HA0  HG2   H  HCH2  0   0.227  -1.5916  -3.6385  -0.0736
 HA0  HG2A  H  HCH2  0   0.237  -1.8135  -2.0037   0.5058
 HA0  HOG2  H  HOH1  0   0.474   3.1999   0.9823   2.4539
 HA0  HH2   H  HCH2  0   0.241   2.6673  -0.7946  -1.7244
 HA0  HH2A  H  HCH2  0   0.245   2.5439  -2.5060  -1.3980
 HA0  HZ3   H  HCR6  0   0.260  -5.6830  -2.2007  -1.5343
 HA0  CG    C  CH2   0  -0.433   5.6451  -1.7584   1.0932
 HA0  H17   H  HCR6  0   0.256  -4.1449  -0.5555   2.8594

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
 HA0  CA1  C     single    1.530  0.020  1.530
 HA0  O    C     double    1.221  0.020  1.221
 HA0  C    N     single    1.349  0.020  1.349
 HA0  N    C11   single    1.435  0.020  1.435
 HA0  N    HN    single    0.860  0.020  1.020
 HA0  O1   C1    double    1.204  0.020  1.204
 HA0  C1   OXT   single    1.321  0.020  1.321
 HA0  C1   C11   single    1.518  0.020  1.518
 HA0  OXT  HO1   single    0.850  0.020  0.980
 HA0  CZ1  N3    aromatic  1.289  0.020  1.289
 HA0  N3   CB    aromatic  1.374  0.020  1.374
 HA0  C4   CA1   single    1.539  0.020  1.539
 HA0  C4   CG1   single    1.530  0.020  1.530
 HA0  C4   H4    single    0.970  0.020  1.090
 HA0  C4   H4A   single    0.970  0.020  1.090
 HA0  CA1  C5    single    1.532  0.020  1.532
 HA0  C5   CG2   single    1.535  0.020  1.535
 HA0  C5   H5    single    0.970  0.020  1.090
 HA0  C5   H5A   single    0.970  0.020  1.090
 HA0  CZ1  O6    aromatic  1.339  0.020  1.339
 HA0  O6   CG3   aromatic  1.357  0.020  1.357
 HA0  CB2  CA    single    1.511  0.020  1.511
 HA0  CB1  CA    single    1.540  0.020  1.540
 HA0  CA   CH2   single    1.532  0.020  1.532
 HA0  CA   HA    single    0.970  0.020  1.090
 HA0  CB   CG3   aromatic  1.356  0.020  1.356
 HA0  CB   HB    single    0.930  0.020  1.080
 HA0  CD   CG    single    1.523  0.020  1.523
 HA0  CD   HD    single    0.970  0.020  1.090
 HA0  CD   HDA   single    0.970  0.020  1.090
 HA0  CD   HDB   single    0.970  0.020  1.090
 HA0  CG   CB1   single    1.524  0.020  1.524
 HA0  CG   HG    single    0.970  0.020  1.090
 HA0  CG   HGA   single    0.970  0.020  1.090
 HA0  C11  CH    single    1.546  0.020  1.546
 HA0  CH   CZ1   single    1.481  0.020  1.481
 HA0  CH   HH    single    0.970  0.020  1.090
 HA0  CH   HHA   single    0.970  0.020  1.090
 HA0  C11  H11   single    0.970  0.020  1.090
 HA0  CD2  C17   aromatic  1.397  0.020  1.397
 HA0  C17  C20   aromatic  1.385  0.020  1.385
 HA0  C17  H17   single    0.930  0.020  1.080
 HA0  C21  C20   aromatic  1.390  0.020  1.390
 HA0  C20  H20   single    0.930  0.020  1.080
 HA0  CZ3  C21   aromatic  1.388  0.020  1.388
 HA0  C21  H21   single    0.930  0.020  1.080
 HA0  CH2  CA1   single    1.536  0.020  1.536
 HA0  CB1  HB1   single    0.970  0.020  1.090
 HA0  CB1  HB1A  single    0.970  0.020  1.090
 HA0  OG1  CB2   double    1.208  0.020  1.208
 HA0  OG2  CB2   single    1.327  0.020  1.327
 HA0  CG3  CD2   single    1.451  0.020  1.451
 HA0  CE3  CD2   aromatic  1.396  0.020  1.396
 HA0  CE3  CZ3   aromatic  1.387  0.020  1.387
 HA0  CE3  HE3   single    0.930  0.020  1.080
 HA0  CG1  CG2   single    1.545  0.020  1.545
 HA0  CG1  HG1   single    0.970  0.020  1.090
 HA0  CG1  HG1A  single    0.970  0.020  1.090
 HA0  CG2  HG2   single    0.970  0.020  1.090
 HA0  CG2  HG2A  single    0.970  0.020  1.090
 HA0  OG2  HOG2  single    0.850  0.020  0.980
 HA0  CH2  HH2   single    0.970  0.020  1.090
 HA0  CH2  HH2A  single    0.970  0.020  1.090
 HA0  CZ3  HZ3   single    0.930  0.020  1.080

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
 HA0  CA1   C    O    122.51  3.000
 HA0  O     C    N    121.65  3.000
 HA0  CA1   C    N    115.76  3.000
 HA0  HN    N    C11  116.13  3.000
 HA0  HN    N    C    119.31  3.000
 HA0  C11   N    C    122.27  3.000
 HA0  O1    C1   C11  124.29  3.000
 HA0  C11   C1   OXT  111.31  3.000
 HA0  O1    C1   OXT  124.39  3.000
 HA0  HO1   OXT  C1   110.54  3.000
 HA0  CZ1   N3   CB   104.99  3.000
 HA0  H4A   C4   H4   106.14  3.000
 HA0  H4A   C4   CG1  110.34  3.000
 HA0  H4    C4   CG1  112.97  3.000
 HA0  H4A   C4   CA1  107.62  3.000
 HA0  H4    C4   CA1  115.11  3.000
 HA0  CG1   C4   CA1  104.58  3.000
 HA0  H5A   C5   H5   107.18  3.000
 HA0  H5A   C5   CG2  113.00  3.000
 HA0  H5    C5   CG2  110.07  3.000
 HA0  H5A   C5   CA1  113.77  3.000
 HA0  H5    C5   CA1  107.60  3.000
 HA0  CG2   C5   CA1  105.10  3.000
 HA0  CZ1   O6   CG3  105.98  3.000
 HA0  HA    CA   CH2  109.57  3.000
 HA0  HA    CA   CB2  108.87  3.000
 HA0  CH2   CA   CB2  112.73  3.000
 HA0  HA    CA   CB1  108.06  3.000
 HA0  CH2   CA   CB1  109.14  3.000
 HA0  CB2   CA   CB1  108.35  3.000
 HA0  HB    CB   CG3  128.56  3.000
 HA0  HB    CB   N3   122.25  3.000
 HA0  CG3   CB   N3   109.19  3.000
 HA0  HDB   CD   HDA  107.64  3.000
 HA0  HDB   CD   HD   107.71  3.000
 HA0  HDA   CD   HD   107.58  3.000
 HA0  HDB   CD   CG   111.36  3.000
 HA0  HDA   CD   CG   111.06  3.000
 HA0  HD    CD   CG   111.31  3.000
 HA0  HHA   CH   HH   108.03  3.000
 HA0  HHA   CH   CZ1  110.75  3.000
 HA0  HH    CH   CZ1  107.72  3.000
 HA0  HHA   CH   C11  109.79  3.000
 HA0  HH    CH   C11  109.46  3.000
 HA0  CZ1   CH   C11  111.01  3.000
 HA0  H11   C11  CH   107.86  3.000
 HA0  H11   C11  C1   108.04  3.000
 HA0  CH    C11  C1   109.84  3.000
 HA0  H11   C11  N    109.21  3.000
 HA0  CH    C11  N    112.93  3.000
 HA0  C1    C11  N    108.84  3.000
 HA0  H17   C17  CD2  119.97  3.000
 HA0  H17   C17  C20  119.56  3.000
 HA0  CD2   C17  C20  120.47  3.000
 HA0  H20   C20  C21  120.18  3.000
 HA0  H20   C20  C17  119.57  3.000
 HA0  C21   C20  C17  120.25  3.000
 HA0  H21   C21  CZ3  120.23  3.000
 HA0  H21   C21  C20  120.20  3.000
 HA0  CZ3   C21  C20  119.57  3.000
 HA0  CH2   CA1  C5   113.23  3.000
 HA0  CH2   CA1  C4   111.37  3.000
 HA0  C5    CA1  C4   100.56  3.000
 HA0  CH2   CA1  C    109.34  3.000
 HA0  C5    CA1  C    110.15  3.000
 HA0  C4    CA1  C    112.00  3.000
 HA0  HB1A  CB1  HB1  106.14  3.000
 HA0  HB1A  CB1  CG   109.74  3.000
 HA0  HB1   CB1  CG   108.89  3.000
 HA0  HB1A  CB1  CA   109.05  3.000
 HA0  HB1   CB1  CA   106.99  3.000
 HA0  CG    CB1  CA   115.60  3.000
 HA0  OG2   CB2  OG1  122.90  3.000
 HA0  OG2   CB2  CA   112.90  3.000
 HA0  OG1   CB2  CA   124.12  3.000
 HA0  CG3   CD2  CE3  121.58  3.000
 HA0  CE3   CD2  C17  119.00  3.000
 HA0  CG3   CD2  C17  119.41  3.000
 HA0  HE3   CE3  CZ3  119.26  3.000
 HA0  HE3   CE3  CD2  120.47  3.000
 HA0  CZ3   CE3  CD2  120.27  3.000
 HA0  HG1A  CG1  HG1  106.54  3.000
 HA0  HG1A  CG1  CG2  112.64  3.000
 HA0  HG1   CG1  CG2  110.31  3.000
 HA0  HG1A  CG1  C4   111.75  3.000
 HA0  HG1   CG1  C4   110.27  3.000
 HA0  CG2   CG1  C4   105.40  3.000
 HA0  HG2A  CG2  HG2  106.60  3.000
 HA0  HG2A  CG2  CG1  110.27  3.000
 HA0  HG2   CG2  CG1  112.28  3.000
 HA0  HG2A  CG2  C5   110.90  3.000
 HA0  HG2   CG2  C5   111.36  3.000
 HA0  CG1   CG2  C5   105.51  3.000
 HA0  HOG2  OG2  CB2  109.80  3.000
 HA0  CD2   CG3  CB   134.28  3.000
 HA0  CD2   CG3  O6   119.13  3.000
 HA0  CB    CG3  O6   106.60  3.000
 HA0  HH2A  CH2  HH2  105.99  3.000
 HA0  HH2A  CH2  CA1  106.42  3.000
 HA0  HH2   CH2  CA1  110.44  3.000
 HA0  HH2A  CH2  CA   106.86  3.000
 HA0  HH2   CH2  CA   109.47  3.000
 HA0  CA1   CH2  CA   117.00  3.000
 HA0  CH    CZ1  O6   119.02  3.000
 HA0  CH    CZ1  N3   127.69  3.000
 HA0  O6    CZ1  N3   113.24  3.000
 HA0  HZ3   CZ3  CE3  119.44  3.000
 HA0  HZ3   CZ3  C21  120.13  3.000
 HA0  CE3   CZ3  C21  120.43  3.000
 HA0  HGA   CG   HG   106.30  3.000
 HA0  HGA   CG   CB1  110.56  3.000
 HA0  HG    CG   CB1  109.59  3.000
 HA0  HGA   CG   CD   108.80  3.000
 HA0  HG    CG   CD   109.70  3.000
 HA0  CB1   CG   CD   111.75  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
 HA0  CONST_01  CG3   O6   CZ1  N3     0.00   0.0  0
 HA0  CONST_02  O6    CG3  CB   N3     0.00   0.0  0
 HA0  CONST_03  CD2   CG3  CB   N3   180.00   0.0  0
 HA0  CONST_04  CB    N3   CZ1  O6     0.00   0.0  0
 HA0  CONST_07  CZ1   O6   CG3  CB     0.00   0.0  0
 HA0  CONST_10  CZ3   CE3  CD2  C17    0.00   0.0  0
 HA0  CONST_11  CZ3   C21  C20  C17    0.00   0.0  0
 HA0  CONST_12  CG3   CD2  C17  C20  180.00   0.0  0
 HA0  CONST_13  CE3   CD2  C17  C20    0.00   0.0  0
 HA0  CONST_14  CE3   CZ3  C21  C20    0.00   0.0  0
 HA0  CONST_15  CD2   C17  C20  C21    0.00   0.0  0
 HA0  CONST_16  CD2   CE3  CZ3  C21    0.00   0.0  0
 HA0  CONST_17  CZ1   O6   CG3  CD2  180.00   0.0  0
 HA0  CONST_18  CZ1   N3   CB   CG3    0.00   0.0  0
 HA0  CONST_19  CZ3   CE3  CD2  CG3  180.00   0.0  0
 HA0  CONST_20  CH    CZ1  N3   CB   180.00   0.0  0
 HA0  CONST_21  CG3   O6   CZ1  CH   180.00   0.0  0
 HA0  CONST_22  HB    CB   CG3  O6   180.00   0.0  0
 HA0  CONST_23  HE3   CE3  CD2  C17  180.00   0.0  0
 HA0  CONST_24  H21   C21  C20  C17  180.00   0.0  0
 HA0  CONST_25  HZ3   CZ3  C21  C20  180.00   0.0  0
 HA0  CONST_26  H17   C17  C20  C21  180.00   0.0  0
 HA0  CONST_27  H20   C20  C17  CD2  180.00   0.0  0
 HA0  CONST_29  HN    N    C    CA1    0.00   0.0  0
 HA0  CONST_30  C11   N    C    O      0.00   0.0  0
 HA0  CONST_31  HOG2  OG2  CB2  CA   180.00   0.0  0
 HA0  CONST_32  HO1   OXT  C1   C11  180.00   0.0  0
 HA0  Var_01    C5    CG2  CG1  C4     2.23  30.0  1
 HA0  Var_02    CG2   CG1  C4   CA1  -27.72  30.0  1
 HA0  Var_03    CG1   CG2  C5   CA1   24.21  30.0  1
 HA0  Var_04    C11   CH   CZ1  N3    89.39  30.0  2
 HA0  Var_05    CD    CG   CB1  CA   174.85  30.0  1
 HA0  Var_06    HD    CD   CG   CB1  -60.49  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
 HA0  chir_01  CA   CB2  CB1  CH2  positiv
 HA0  chir_02  C11  N    C1   CH   negativ
 HA0  chir_03  CA1  C5   C4   C    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
 HA0  plan-1  N3    0.020
 HA0  plan-1  O6    0.020
 HA0  plan-1  CB    0.020
 HA0  plan-1  CH    0.020
 HA0  plan-1  CD2   0.020
 HA0  plan-1  CG3   0.020
 HA0  plan-1  CZ1   0.020
 HA0  plan-1  HB    0.020
 HA0  plan-2  C17   0.020
 HA0  plan-2  C20   0.020
 HA0  plan-2  C21   0.020
 HA0  plan-2  CD2   0.020
 HA0  plan-2  CE3   0.020
 HA0  plan-2  CG3   0.020
 HA0  plan-2  CZ3   0.020
 HA0  plan-2  H20   0.020
 HA0  plan-2  H21   0.020
 HA0  plan-2  HE3   0.020
 HA0  plan-2  HZ3   0.020
 HA0  plan-2  H17   0.020
 HA0  plan-3  C     0.020
 HA0  plan-3  N     0.020
 HA0  plan-3  O     0.020
 HA0  plan-3  C11   0.020
 HA0  plan-3  CA1   0.020
 HA0  plan-3  HN    0.020
 HA0  plan-4  C1    0.020
 HA0  plan-4  OXT   0.020
 HA0  plan-4  C11   0.020
 HA0  plan-4  O1    0.020
 HA0  plan-4  HO1   0.020
 HA0  plan-5  CA    0.020
 HA0  plan-5  CB2   0.020
 HA0  plan-5  OG1   0.020
 HA0  plan-5  OG2   0.020
 HA0  plan-5  HOG2  0.020

