# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 09:03:08 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: 3-(4-methyl-5-methylene-2-oxo-2,5-dihydro-1H-pyrrol-3-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(CCC(O)=O)C(=O)N\C1=C/c2[nH]c(\C=C3/N/C(=C\C4=NC(=O)C(=C4C)CCC(O)=O)C(=C3C)C=C)c(C=C)c2C
#
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
 BLV  BLV  '3-(4-methyl-5-methylene-2-oxo-2,5-dihydro-1H-pyrrol-3-yl)propanoic acid'  ligand  75  43  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BLV
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
 BLV  NA    N  NR15   0  -0.783   1.5924   1.0828  -0.2171
 BLV  C1A   C  CR5    0   0.517   1.3090   1.4587  -1.5111
 BLV  C2A   C  CR5    0  -0.034   2.3505   0.8410  -2.3594
 BLV  C3A   C  CR5    0   0.024   3.2189   0.2061  -1.5504
 BLV  C4A   C  CR5    0   0.446   2.7457   0.3251  -0.1713
 BLV  CMA   C  CH3    0  -0.773   4.4361  -0.5572  -1.9314
 BLV  OA    O  O      0  -0.445   0.3952   2.1863  -1.8434
 BLV  CAA   C  CH2    0  -0.526   2.3450   0.9139  -3.8465
 BLV  CBA   C  CH2    0  -0.583   1.8736  -0.3951  -4.4817
 BLV  CGA   C  C      0   0.429   1.9391  -0.4301  -6.0169
 BLV  O1A   O  O      0  -0.613   2.0985   0.6506  -6.6173
 BLV  O2A   O  OC    -1  -0.633   1.8272  -1.5577  -6.5416
 BLV  CHB   C  C1     0  -0.461   3.3293  -0.2405   0.9061
 BLV  NB    N  NR15   0  -0.770   1.5135  -0.1774   2.5734
 BLV  C1B   C  CR5    0   0.383   2.8283  -0.3050   2.2482
 BLV  C2B   C  CR5    0  -0.014   3.5383  -0.5265   3.4283
 BLV  C3B   C  CR5    0  -0.009   2.6067  -0.5321   4.4791
 BLV  C4B   C  CR5    0   0.384   1.3321  -0.3035   3.9266
 BLV  CMB   C  CH3    0  -0.752   5.0090  -0.7316   3.5602
 BLV  CAB   C  C1     0  -0.264   2.9420  -0.7287   5.8813
 BLV  CBB   C  C2     0  -0.541   2.2115  -1.3865   6.7829
 BLV  CHC   C  C1     0  -0.446   0.1185  -0.1144   4.6234
 BLV  NC    N  NR15   0  -0.808  -1.5068  -0.1502   2.8059
 BLV  C1C   C  CR5    0   0.437  -1.1462   0.0092   4.1250
 BLV  C2C   C  CR5    0  -0.001  -2.3379   0.4163   4.8251
 BLV  C3C   C  CR5    0   0.018  -3.3533   0.5133   3.9008
 BLV  C4C   C  CR5    0   0.457  -2.7993   0.1522   2.6178
 BLV  CMC   C  CH3    0  -0.774  -2.4000   0.7212   6.2784
 BLV  CAC   C  C1     0  -0.274  -4.7354   0.9259   4.0778
 BLV  CBC   C  C2     0  -0.538  -5.4645   0.7987   5.1876
 BLV  CHD   C  C1     0  -0.551  -3.3912   0.0862   1.3518
 BLV  ND    N  N      0  -0.674  -1.3801  -0.6923   0.2626
 BLV  C1D   C  CR5    0   0.368  -2.6607  -0.3016   0.2358
 BLV  C2D   C  CR5    0   0.043  -3.2183  -0.3414  -1.1404
 BLV  C3D   C  CR5    0  -0.068  -2.2268  -0.7658  -1.9325
 BLV  C4D   C  CR5    0   0.457  -1.0470  -1.0209  -1.0310
 BLV  CMD   C  CH3    0  -0.767  -4.6047   0.0612  -1.4956
 BLV  OD    O  O      0  -0.427   0.0198  -1.4813  -1.3881
 BLV  CAD   C  CH2    0  -0.520  -2.1927  -0.9296  -3.4096
 BLV  CBD   C  CH2    0  -0.596  -1.9432   0.4039  -4.1128
 BLV  CGD   C  C      0   0.432  -1.9186   0.3459  -5.6494
 BLV  O1D   O  O      0  -0.607  -1.9675  -0.7739  -6.1925
 BLV  O2D   O  OC    -1  -0.636  -1.8555   1.4504  -6.2292
 BLV  HA    H  HNR5   0   0.396   1.1774   1.5535   0.5705
 BLV  HMA1  H  HCH3   0   0.255   5.3066  -0.2281  -1.3613
 BLV  HMA2  H  HCH3   0   0.257   4.3105  -1.6244  -1.7398
 BLV  HMA3  H  HCH3   0   0.261   4.6614  -0.4329  -2.9887
 BLV  HAA1  H  HCH2   0   0.237   1.7032   1.7337  -4.1718
 BLV  HAA2  H  HCH2   0   0.231   3.3511   1.1491  -4.2032
 BLV  HBA1  H  HCH2   0   0.217   2.4597  -1.2296  -4.0842
 BLV  HBA2  H  HCH2   0   0.259   0.8433  -0.6012  -4.1750
 BLV  HHB   H  H      0   0.275   4.2862  -0.7170   0.7379
 BLV  HMB1  H  HCH3   0   0.251   5.2440  -1.7578   3.8478
 BLV  HMB2  H  HCH3   0   0.251   5.5359  -0.5195   2.6316
 BLV  HMB3  H  HCH3   0   0.250   5.4328  -0.0805   4.3267
 BLV  HAB   H  H      0   0.257   3.8955  -0.3144   6.1956
 BLV  HBB1  H  H      0   0.253   2.5438  -1.4694   7.8086
 BLV  HBB2  H  H      0   0.253   1.2826  -1.8825   6.5318
 BLV  HHC   H  H      0   0.273   0.2255  -0.0188   5.6958
 BLV  HMC1  H  HCH3   0   0.260  -3.1020   1.5310   6.4771
 BLV  HMC2  H  HCH3   0   0.265  -2.7400  -0.1464   6.8478
 BLV  HMC3  H  HCH3   0   0.258  -1.4299   1.0128   6.6771
 BLV  HAC   H  H      0   0.257  -5.2065   1.3703   3.2064
 BLV  HBC1  H  H      0   0.252  -6.4858   1.1528   5.2161
 BLV  HBC2  H  H      0   0.252  -5.0934   0.3238   6.0856
 BLV  HHD   H  H      0   0.265  -4.4346   0.3463   1.2442
 BLV  HMD1  H  HCH3   0   0.248  -5.3466  -0.4887  -0.9133
 BLV  HMD2  H  HCH3   0   0.250  -4.7693   1.1226  -1.2983
 BLV  HMD3  H  HCH3   0   0.255  -4.8077  -0.1147  -2.5510
 BLV  HAD1  H  HCH2   0   0.233  -1.4100  -1.6404  -3.6797
 BLV  HAD2  H  HCH2   0   0.228  -3.1369  -1.3562  -3.7577
 BLV  HBD1  H  HCH2   0   0.222  -2.7073   1.1254  -3.8037
 BLV  HBD2  H  HCH2   0   0.250  -0.9949   0.8293  -3.7690
 BLV  HB    H  HNR5   0   0.396   0.7860  -0.0836   1.8843
 BLV  HC    H  HNR5   0   0.430  -1.0147  -0.5627   2.0013

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
 BLV  NA   C1A   single    1.377  0.020  1.377
 BLV  NA   C4A   single    1.381  0.020  1.381
 BLV  NA   HA    single    0.860  0.020  1.020
 BLV  C1A  C2A   single    1.478  0.020  1.478
 BLV  C1A  OA    double    1.214  0.020  1.214
 BLV  C2A  C3A   double    1.346  0.020  1.346
 BLV  C2A  CAA   single    1.489  0.020  1.489
 BLV  C3A  C4A   single    1.463  0.020  1.463
 BLV  C3A  CMA   single    1.486  0.020  1.486
 BLV  C4A  CHB   double    1.350  0.020  1.350
 BLV  CMA  HMA1  single    0.970  0.020  1.090
 BLV  CMA  HMA2  single    0.970  0.020  1.090
 BLV  CMA  HMA3  single    0.970  0.020  1.090
 BLV  CAA  CBA   single    1.529  0.020  1.529
 BLV  CAA  HAA1  single    0.970  0.020  1.090
 BLV  CAA  HAA2  single    0.970  0.020  1.090
 BLV  CBA  CGA   single    1.537  0.020  1.537
 BLV  CBA  HBA1  single    0.970  0.020  1.090
 BLV  CBA  HBA2  single    0.970  0.020  1.090
 BLV  CGA  O1A   deloc     1.247  0.020  1.247
 BLV  CGA  O2A   deloc     1.249  0.020  1.249
 BLV  CHB  C1B   single    1.434  0.020  1.434
 BLV  CHB  HHB   single    0.930  0.020  1.080
 BLV  NB   C1B   aromatic  1.360  0.020  1.360
 BLV  NB   C4B   aromatic  1.371  0.020  1.371
 BLV  NB   HB    single    0.860  0.020  1.020
 BLV  C1B  C2B   aromatic  1.395  0.020  1.395
 BLV  C2B  C3B   aromatic  1.404  0.020  1.404
 BLV  C2B  CMB   single    1.491  0.020  1.491
 BLV  C3B  C4B   aromatic  1.408  0.020  1.408
 BLV  C3B  CAB   single    1.455  0.020  1.455
 BLV  C4B  CHC   single    1.412  0.020  1.412
 BLV  CMB  HMB1  single    0.970  0.020  1.090
 BLV  CMB  HMB2  single    0.970  0.020  1.090
 BLV  CMB  HMB3  single    0.970  0.020  1.090
 BLV  CAB  CBB   double    1.334  0.020  1.334
 BLV  CAB  HAB   single    0.930  0.020  1.080
 BLV  CBB  HBB1  single    0.930  0.020  1.080
 BLV  CBB  HBB2  single    0.930  0.020  1.080
 BLV  CHC  C1C   double    1.365  0.020  1.365
 BLV  CHC  HHC   single    0.930  0.020  1.080
 BLV  NC   C1C   aromatic  1.377  0.020  1.377
 BLV  NC   C4C   aromatic  1.341  0.020  1.341
 BLV  NC   HC    single    0.860  0.020  1.020
 BLV  C1C  C2C   aromatic  1.441  0.020  1.441
 BLV  C2C  C3C   aromatic  1.376  0.020  1.376
 BLV  C2C  CMC   single    1.486  0.020  1.486
 BLV  C3C  C4C   aromatic  1.443  0.020  1.443
 BLV  C3C  CAC   single    1.453  0.020  1.453
 BLV  C4C  CHD   double    1.399  0.020  1.399
 BLV  CMC  HMC1  single    0.970  0.020  1.090
 BLV  CMC  HMC2  single    0.970  0.020  1.090
 BLV  CMC  HMC3  single    0.970  0.020  1.090
 BLV  CAC  CBC   double    1.334  0.020  1.334
 BLV  CAC  HAC   single    0.930  0.020  1.080
 BLV  CBC  HBC1  single    0.930  0.020  1.080
 BLV  CBC  HBC2  single    0.930  0.020  1.080
 BLV  CHD  C1D   single    1.389  0.020  1.389
 BLV  CHD  HHD   single    0.930  0.020  1.080
 BLV  ND   C1D   double    1.339  0.020  1.339
 BLV  ND   C4D   single    1.376  0.020  1.376
 BLV  C1D  C2D   single    1.485  0.020  1.485
 BLV  C2D  C3D   double    1.338  0.020  1.338
 BLV  C2D  CMD   single    1.487  0.020  1.487
 BLV  C3D  C4D   single    1.506  0.020  1.506
 BLV  C3D  CAD   single    1.487  0.020  1.487
 BLV  C4D  OD    double    1.216  0.020  1.216
 BLV  CMD  HMD1  single    0.970  0.020  1.090
 BLV  CMD  HMD2  single    0.970  0.020  1.090
 BLV  CMD  HMD3  single    0.970  0.020  1.090
 BLV  CAD  CBD   single    1.528  0.020  1.528
 BLV  CAD  HAD1  single    0.970  0.020  1.090
 BLV  CAD  HAD2  single    0.970  0.020  1.090
 BLV  CBD  CGD   single    1.538  0.020  1.538
 BLV  CBD  HBD1  single    0.970  0.020  1.090
 BLV  CBD  HBD2  single    0.970  0.020  1.090
 BLV  CGD  O1D   deloc     1.246  0.020  1.246
 BLV  CGD  O2D   deloc     1.249  0.020  1.249

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
 BLV  HA    NA   C4A   125.09  3.000
 BLV  HA    NA   C1A   121.50  3.000
 BLV  C4A   NA   C1A   110.67  3.000
 BLV  OA    C1A  C2A   128.56  3.000
 BLV  OA    C1A  NA    125.14  3.000
 BLV  C2A   C1A  NA    106.27  3.000
 BLV  CAA   C2A  C3A   128.74  3.000
 BLV  CAA   C2A  C1A   123.37  3.000
 BLV  C3A   C2A  C1A   107.86  3.000
 BLV  CMA   C3A  C4A   123.25  3.000
 BLV  CMA   C3A  C2A   128.06  3.000
 BLV  C4A   C3A  C2A   108.64  3.000
 BLV  CHB   C4A  C3A   125.35  3.000
 BLV  CHB   C4A  NA    128.15  3.000
 BLV  C3A   C4A  NA    106.47  3.000
 BLV  HMA3  CMA  HMA2  107.82  3.000
 BLV  HMA3  CMA  HMA1  107.94  3.000
 BLV  HMA2  CMA  HMA1  107.15  3.000
 BLV  HMA3  CMA  C3A   111.10  3.000
 BLV  HMA2  CMA  C3A   111.28  3.000
 BLV  HMA1  CMA  C3A   111.37  3.000
 BLV  HAA2  CAA  HAA1  106.41  3.000
 BLV  HAA2  CAA  CBA   109.41  3.000
 BLV  HAA1  CAA  CBA   109.76  3.000
 BLV  HAA2  CAA  C2A   109.46  3.000
 BLV  HAA1  CAA  C2A   109.68  3.000
 BLV  CBA   CAA  C2A   111.97  3.000
 BLV  HBA2  CBA  HBA1  104.99  3.000
 BLV  HBA2  CBA  CGA   108.41  3.000
 BLV  HBA1  CBA  CGA   108.82  3.000
 BLV  HBA2  CBA  CAA   109.57  3.000
 BLV  HBA1  CBA  CAA   109.67  3.000
 BLV  CGA   CBA  CAA   114.91  3.000
 BLV  O2A   CGA  O1A   126.29  3.000
 BLV  O2A   CGA  CBA   115.88  3.000
 BLV  O1A   CGA  CBA   117.83  3.000
 BLV  HHB   CHB  C1B   115.76  3.000
 BLV  HHB   CHB  C4A   116.29  3.000
 BLV  C1B   CHB  C4A   127.94  3.000
 BLV  HB    NB   C4B   126.07  3.000
 BLV  HB    NB   C1B   122.93  3.000
 BLV  C4B   NB   C1B   110.81  3.000
 BLV  C2B   C1B  NB    107.73  3.000
 BLV  C2B   C1B  CHB   128.39  3.000
 BLV  NB    C1B  CHB   123.86  3.000
 BLV  CMB   C2B  C3B   125.99  3.000
 BLV  CMB   C2B  C1B   126.79  3.000
 BLV  C3B   C2B  C1B   107.22  3.000
 BLV  CAB   C3B  C4B   127.49  3.000
 BLV  CAB   C3B  C2B   124.67  3.000
 BLV  C4B   C3B  C2B   107.84  3.000
 BLV  CHC   C4B  C3B   127.31  3.000
 BLV  CHC   C4B  NB    126.04  3.000
 BLV  C3B   C4B  NB    106.40  3.000
 BLV  HMB3  CMB  HMB2  107.15  3.000
 BLV  HMB3  CMB  HMB1  106.99  3.000
 BLV  HMB2  CMB  HMB1  107.68  3.000
 BLV  HMB3  CMB  C2B   111.30  3.000
 BLV  HMB2  CMB  C2B   112.04  3.000
 BLV  HMB1  CMB  C2B   111.42  3.000
 BLV  HAB   CAB  CBB   118.25  3.000
 BLV  HAB   CAB  C3B   115.44  3.000
 BLV  CBB   CAB  C3B   126.29  3.000
 BLV  HBB2  CBB  HBB1  116.65  3.000
 BLV  HBB2  CBB  CAB   122.62  3.000
 BLV  HBB1  CBB  CAB   120.71  3.000
 BLV  HHC   CHC  C1C   116.46  3.000
 BLV  HHC   CHC  C4B   114.57  3.000
 BLV  C1C   CHC  C4B   128.92  3.000
 BLV  HC    NC   C4C   116.20  3.000
 BLV  HC    NC   C1C   132.08  3.000
 BLV  C4C   NC   C1C   111.15  3.000
 BLV  C2C   C1C  NC    106.36  3.000
 BLV  C2C   C1C  CHC   127.92  3.000
 BLV  NC    C1C  CHC   125.59  3.000
 BLV  CMC   C2C  C3C   127.69  3.000
 BLV  CMC   C2C  C1C   124.58  3.000
 BLV  C3C   C2C  C1C   107.68  3.000
 BLV  CAC   C3C  C4C   122.98  3.000
 BLV  CAC   C3C  C2C   129.78  3.000
 BLV  C4C   C3C  C2C   107.22  3.000
 BLV  CHD   C4C  C3C   130.82  3.000
 BLV  CHD   C4C  NC    121.61  3.000
 BLV  C3C   C4C  NC    107.56  3.000
 BLV  HMC3  CMC  HMC2  107.42  3.000
 BLV  HMC3  CMC  HMC1  107.94  3.000
 BLV  HMC2  CMC  HMC1  107.14  3.000
 BLV  HMC3  CMC  C2C   112.08  3.000
 BLV  HMC2  CMC  C2C   111.09  3.000
 BLV  HMC1  CMC  C2C   110.95  3.000
 BLV  HAC   CAC  CBC   118.00  3.000
 BLV  HAC   CAC  C3C   115.54  3.000
 BLV  CBC   CAC  C3C   126.45  3.000
 BLV  HBC2  CBC  HBC1  116.49  3.000
 BLV  HBC2  CBC  CAC   123.03  3.000
 BLV  HBC1  CBC  CAC   120.46  3.000
 BLV  HHD   CHD  C1D   119.66  3.000
 BLV  HHD   CHD  C4C   119.16  3.000
 BLV  C1D   CHD  C4C   121.18  3.000
 BLV  C4D   ND   C1D   106.40  3.000
 BLV  C2D   C1D  ND    111.70  3.000
 BLV  C2D   C1D  CHD   123.68  3.000
 BLV  ND    C1D  CHD   124.63  3.000
 BLV  CMD   C2D  C3D   129.45  3.000
 BLV  CMD   C2D  C1D   124.34  3.000
 BLV  C3D   C2D  C1D   106.19  3.000
 BLV  CAD   C3D  C4D   123.92  3.000
 BLV  CAD   C3D  C2D   129.80  3.000
 BLV  C4D   C3D  C2D   106.24  3.000
 BLV  OD    C4D  C3D   125.14  3.000
 BLV  OD    C4D  ND    125.40  3.000
 BLV  C3D   C4D  ND    109.43  3.000
 BLV  HMD3  CMD  HMD2  107.70  3.000
 BLV  HMD3  CMD  HMD1  107.99  3.000
 BLV  HMD2  CMD  HMD1  106.90  3.000
 BLV  HMD3  CMD  C2D   111.20  3.000
 BLV  HMD2  CMD  C2D   111.14  3.000
 BLV  HMD1  CMD  C2D   111.71  3.000
 BLV  HAD2  CAD  HAD1  106.66  3.000
 BLV  HAD2  CAD  CBD   109.58  3.000
 BLV  HAD1  CAD  CBD   109.72  3.000
 BLV  HAD2  CAD  C3D   109.85  3.000
 BLV  HAD1  CAD  C3D   109.52  3.000
 BLV  CBD   CAD  C3D   111.40  3.000
 BLV  HBD2  CBD  HBD1  105.05  3.000
 BLV  HBD2  CBD  CGD   108.33  3.000
 BLV  HBD1  CBD  CGD   108.54  3.000
 BLV  HBD2  CBD  CAD   109.63  3.000
 BLV  HBD1  CBD  CAD   109.34  3.000
 BLV  CGD   CBD  CAD   115.44  3.000
 BLV  O2D   CGD  O1D   126.49  3.000
 BLV  O2D   CGD  CBD   115.55  3.000
 BLV  O1D   CGD  CBD   117.96  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
 BLV  CONST_01  C3B   C2B  C1B  NB      0.00   0.0  0
 BLV  CONST_02  C2B   C3B  C4B  NB      0.00   0.0  0
 BLV  CONST_03  C3B   C4B  NB   C1B     0.00   0.0  0
 BLV  CONST_04  C4B   C3B  C2B  C1B     0.00   0.0  0
 BLV  CONST_05  C4B   NB   C1B  C2B     0.00   0.0  0
 BLV  CONST_06  C3C   C2C  C1C  NC      0.00   0.0  0
 BLV  CONST_07  C2C   C3C  C4C  NC      0.00   0.0  0
 BLV  CONST_08  C3C   C4C  NC   C1C     0.00   0.0  0
 BLV  CONST_09  C4C   C3C  C2C  C1C     0.00   0.0  0
 BLV  CONST_10  C4C   NC   C1C  C2C     0.00   0.0  0
 BLV  CONST_11  C4A   NA   C1A  C2A     0.00   0.0  0
 BLV  CONST_12  C4B   NB   C1B  CHB   180.00   0.0  0
 BLV  CONST_13  C3B   C2B  C1B  CHB   180.00   0.0  0
 BLV  CONST_14  CMB   C2B  C1B  NB    180.00   0.0  0
 BLV  CONST_15  CAB   C3B  C4B  NB    180.00   0.0  0
 BLV  CONST_16  CHC   C4B  NB   C1B   180.00   0.0  0
 BLV  CONST_17  CAB   C3B  C2B  C1B   180.00   0.0  0
 BLV  CONST_18  CHC   C4B  C3B  C2B   180.00   0.0  0
 BLV  CONST_19  CMB   C2B  C3B  C4B   180.00   0.0  0
 BLV  CONST_20  C4C   NC   C1C  CHC   180.00   0.0  0
 BLV  CONST_21  C3C   C2C  C1C  CHC   180.00   0.0  0
 BLV  CONST_22  CMC   C2C  C1C  NC    180.00   0.0  0
 BLV  CONST_23  CAC   C3C  C4C  NC    180.00   0.0  0
 BLV  CONST_24  CHD   C4C  NC   C1C   180.00   0.0  0
 BLV  CONST_25  CAC   C3C  C2C  C1C   180.00   0.0  0
 BLV  CONST_26  CHD   C4C  C3C  C2C   180.00   0.0  0
 BLV  CONST_27  CMC   C2C  C3C  C4C   180.00   0.0  0
 BLV  CONST_28  OA    C1A  NA   C4A   180.00   0.0  0
 BLV  CONST_29  HB    NB   C1B  C2B   180.00   0.0  0
 BLV  CONST_30  HC    NC   C1C  C2C   180.00   0.0  0
 BLV  Var_01    C1B   CHB  C4A  NA      6.67  30.0  2
 BLV  Var_02    NB    C1B  CHB  C4A    21.56  30.0  2
 BLV  Var_03    C1C   CHC  C4B  NB     11.82  30.0  2
 BLV  Var_04    NC    C1C  CHC  C4B     6.31  30.0  2
 BLV  Var_05    C1D   CHD  C4C  NC      0.23  30.0  2
 BLV  Var_06    ND    C1D  CHD  C4C     2.89  30.0  2
 BLV  Var_07    CBA   CAA  C2A  C1A  -102.90  30.0  3
 BLV  Var_08    CBB   CAB  C3B  C2B  -143.72  30.0  2
 BLV  Var_09    CBC   CAC  C3C  C2C   -28.69  30.0  2
 BLV  Var_10    CBD   CAD  C3D  C2D    80.58  30.0  3
 BLV  Var_11    HMA1  CMA  C3A  C2A   129.03  30.0  3
 BLV  Var_12    HMB1  CMB  C2B  C1B  -110.67  30.0  2
 BLV  Var_13    HMC1  CMC  C2C  C1C   144.79  30.0  2
 BLV  Var_14    HMD1  CMD  C2D  C1D   -55.52  30.0  3
 BLV  Var_15    CGA   CBA  CAA  C2A  -175.74  30.0  3
 BLV  Var_16    CGD   CBD  CAD  C3D  -178.80  30.0  3
 BLV  Var_17    HBB1  CBB  CAB  C3B  -179.37   0.0  2
 BLV  Var_18    HBC1  CBC  CAC  C3C   179.20   0.0  2
 BLV  Var_19    O1A   CGA  CBA  CAA   -14.09  30.0  3
 BLV  Var_20    O1D   CGD  CBD  CAD    -6.93  30.0  3

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
 BLV  plan-1  NA    0.020
 BLV  plan-1  C1A   0.020
 BLV  plan-1  C2A   0.020
 BLV  plan-1  C3A   0.020
 BLV  plan-1  C4A   0.020
 BLV  plan-1  CMA   0.020
 BLV  plan-1  OA    0.020
 BLV  plan-1  CAA   0.020
 BLV  plan-1  CHB   0.020
 BLV  plan-1  HA    0.020
 BLV  plan-2  C3B   0.020
 BLV  plan-2  CAB   0.020
 BLV  plan-2  CBB   0.020
 BLV  plan-2  HAB   0.020
 BLV  plan-2  HBB1  0.020
 BLV  plan-2  HBB2  0.020
 BLV  plan-3  C3C   0.020
 BLV  plan-3  CAC   0.020
 BLV  plan-3  CBC   0.020
 BLV  plan-3  HAC   0.020
 BLV  plan-3  HBC1  0.020
 BLV  plan-3  HBC2  0.020
 BLV  plan-4  CHB   0.020
 BLV  plan-4  NB    0.020
 BLV  plan-4  C1B   0.020
 BLV  plan-4  C2B   0.020
 BLV  plan-4  C3B   0.020
 BLV  plan-4  C4B   0.020
 BLV  plan-4  CMB   0.020
 BLV  plan-4  CAB   0.020
 BLV  plan-4  CHC   0.020
 BLV  plan-4  HB    0.020
 BLV  plan-5  CHC   0.020
 BLV  plan-5  NC    0.020
 BLV  plan-5  C1C   0.020
 BLV  plan-5  C2C   0.020
 BLV  plan-5  C3C   0.020
 BLV  plan-5  C4C   0.020
 BLV  plan-5  CMC   0.020
 BLV  plan-5  CAC   0.020
 BLV  plan-5  CHD   0.020
 BLV  plan-5  HC    0.020
 BLV  plan-6  CHD   0.020
 BLV  plan-6  ND    0.020
 BLV  plan-6  C1D   0.020
 BLV  plan-6  C2D   0.020
 BLV  plan-6  C3D   0.020
 BLV  plan-6  C4D   0.020
 BLV  plan-6  CMD   0.020
 BLV  plan-6  OD    0.020
 BLV  plan-6  CAD   0.020
 BLV  plan-7  CBA   0.020
 BLV  plan-7  CGA   0.020
 BLV  plan-7  O1A   0.020
 BLV  plan-7  O2A   0.020
 BLV  plan-8  CBD   0.020
 BLV  plan-8  CGD   0.020
 BLV  plan-8  O1D   0.020
 BLV  plan-8  O2D   0.020

