# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 01:25:02 2021
#   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  77  43  .  2021-08-06  2022-11-17
;
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  NH1   0  -0.781  54.1315  49.6158  69.2277
 BLV  C1A   C  C     0   0.527  55.0386  50.3412  68.4961
 BLV  C2A   C  C     0  -0.046  55.7924  49.3605  67.6852
 BLV  C3A   C  C     0   0.022  55.3524  48.1289  67.9979
 BLV  C4A   C  C     0   0.441  54.2776  48.2642  68.9842
 BLV  CMA   C  CH3   0  -0.767  55.7787  46.8144  67.4510
 BLV  OA    O  O     0  -0.445  55.1858  51.5463  68.5428
 BLV  CAA   C  CH2   0  -0.518  56.7997  49.7865  66.6775
 BLV  CBA   C  CH2   0  -0.586  56.1104  50.4332  65.4801
 BLV  CGA   C  C     0   0.559  57.0553  50.8131  64.3775
 BLV  O1A   O  O     0  -0.446  58.2528  50.6734  64.4046
 BLV  O2A   O  OH1   0  -0.592  56.4082  51.3369  63.3409
 BLV  CHB   C  C1    0  -0.451  53.5714  47.2494  69.5194
 BLV  NB    N  NR15  0  -0.770  51.5422  48.3988  70.3004
 BLV  C1B   C  CR5   0   0.369  52.4134  47.3571  70.3636
 BLV  C2B   C  CR5   0  -0.019  51.9699  46.4764  71.3478
 BLV  C3B   C  CR5   0   0.025  50.7963  47.0297  71.8965
 BLV  C4B   C  CR5   0   0.396  50.5364  48.2389  71.2148
 BLV  CMB   C  CH3   0  -0.776  52.6803  45.2322  71.7581
 BLV  CAB   C  C1    0  -0.277  49.9707  46.5192  72.9760
 BLV  CBB   C  C2    0  -0.547  49.9580  45.2766  73.4640
 BLV  CHC   C  C1    0  -0.436  49.4528  49.1168  71.4305
 BLV  NC    N  NR15  0  -0.813  49.5828  50.6840  69.5459
 BLV  C1C   C  CR5   0   0.432  49.0540  50.2150  70.7260
 BLV  C2C   C  CR5   0   0.013  48.0104  51.1365  71.0908
 BLV  C3C   C  CR5   0   0.004  47.9502  52.1150  70.1282
 BLV  C4C   C  CR5   0   0.457  48.9728  51.8119  69.1509
 BLV  CMC   C  CH3   0  -0.762  47.1752  51.0040  72.3137
 BLV  CAC   C  C1    0  -0.272  47.0309  53.2443  70.1198
 BLV  CBC   C  C2    0  -0.541  46.5410  53.8644  69.0463
 BLV  CHD   C  C1    0  -0.550  49.3894  52.4915  67.9985
 BLV  ND    N  N     0  -0.671  51.0927  50.8743  67.4210
 BLV  C1D   C  C     0   0.368  50.4238  52.0145  67.2077
 BLV  C2D   C  C     0   0.042  50.9243  52.7261  66.0004
 BLV  C3D   C  C     0  -0.082  51.9207  51.9754  65.5157
 BLV  C4D   C  C     0   0.468  52.0229  50.7716  66.4163
 BLV  CMD   C  CH3   0  -0.766  50.3715  54.0161  65.5120
 BLV  OD    O  O     0  -0.424  52.7979  49.8456  66.2664
 BLV  CAD   C  CH2   0  -0.525  52.8008  52.2144  64.3396
 BLV  CBD   C  CH2   0  -0.583  52.6730  51.1292  63.2738
 BLV  CGD   C  C     0   0.557  53.4482  51.4446  62.0239
 BLV  O1D   O  O     0  -0.449  53.8050  52.5461  61.6875
 BLV  O2D   O  OH1   0  -0.597  53.6677  50.3577  61.2905
 BLV  HA    H  HNH1  0   0.403  53.6308  50.0126  70.0072
 BLV  HMA1  H  HCH3  0   0.258  56.1049  46.1444  68.2482
 BLV  HMA2  H  HCH3  0   0.260  54.9559  46.3210  66.9315
 BLV  HMA3  H  HCH3  0   0.261  56.5998  46.9227  66.7464
 BLV  HAA1  H  HCH2  0   0.259  57.4981  50.4946  67.1299
 BLV  HAA2  H  HCH2  0   0.256  57.3889  48.9282  66.3535
 BLV  HBA1  H  HCH2  0   0.293  55.3429  49.7699  65.0742
 BLV  HBA2  H  HCH2  0   0.284  55.5767  51.3330  65.7965
 BLV  H2A   H  HOH1  0   0.478  57.0355  51.5814  62.6443
 BLV  HHB   H  H     0   0.281  53.9035  46.2460  69.2873
 BLV  HMB1  H  HCH3  0   0.251  52.1594  44.3333  71.4229
 BLV  HMB2  H  HCH3  0   0.255  53.6889  45.1959  71.3493
 BLV  HMB3  H  HCH3  0   0.251  52.7694  45.1664  72.8434
 BLV  HAB   H  H     0   0.256  49.2864  47.2289  73.4285
 BLV  HBB1  H  H     0   0.254  50.5736  44.4778  73.0777
 BLV  HBB2  H  H     0   0.253  49.2949  45.0225  74.2795
 BLV  HHC   H  H     0   0.287  48.8463  48.8903  72.2979
 BLV  HC    H  HNR5  0   0.437  50.2862  50.2949  68.9051
 BLV  HMC1  H  HCH3  0   0.263  46.4389  51.8009  72.3885
 BLV  HMC2  H  HCH3  0   0.264  46.6335  50.0566  72.3182
 BLV  HMC3  H  HCH3  0   0.263  47.7876  51.0293  73.2161
 BLV  HAC   H  H     0   0.260  46.7061  53.5867  71.0970
 BLV  HBC1  H  H     0   0.246  46.7702  53.5622  68.0333
 BLV  HBC2  H  H     0   0.254  45.8600  54.6967  69.1575
 BLV  HHD   H  H     0   0.259  48.9147  53.4245  67.7385
 BLV  HMD1  H  HCH3  0   0.257  50.8965  54.3636  64.6247
 BLV  HMD2  H  HCH3  0   0.254  49.3140  53.9220  65.2577
 BLV  HMD3  H  HCH3  0   0.254  50.4494  54.7950  66.2725
 BLV  HAD1  H  HCH2  0   0.255  52.5690  53.1875  63.9054
 BLV  HAD2  H  HCH2  0   0.257  53.8416  52.2658  64.6706
 BLV  HBD1  H  HCH2  0   0.279  52.9845  50.1606  63.6645
 BLV  HBD2  H  HCH2  0   0.291  51.6243  51.0133  62.9782
 BLV  H2D   H  HOH1  0   0.477  54.1310  50.5993  60.4746
 BLV  HB    H  HNR5  0   0.403  51.6050  49.1135  69.5939

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    1.373  0.020  1.373
 BLV  NA   C4A   single    1.381  0.020  1.381
 BLV  NA   HA    single    0.860  0.020  1.020
 BLV  C1A  C2A   single    1.479  0.020  1.479
 BLV  C1A  OA    double    1.215  0.020  1.215
 BLV  C2A  C3A   double    1.345  0.020  1.345
 BLV  C2A  CAA   single    1.487  0.020  1.487
 BLV  C3A  C4A   single    1.465  0.020  1.465
 BLV  C3A  CMA   single    1.486  0.020  1.486
 BLV  C4A  CHB   double    1.347  0.020  1.347
 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    1.525  0.020  1.525
 BLV  CAA  HAA1  single    0.970  0.020  1.090
 BLV  CAA  HAA2  single    0.970  0.020  1.090
 BLV  CBA  CGA   single    1.501  0.020  1.501
 BLV  CBA  HBA1  single    0.970  0.020  1.090
 BLV  CBA  HBA2  single    0.970  0.020  1.090
 BLV  CGA  O1A   double    1.206  0.020  1.206
 BLV  CGA  O2A   single    1.330  0.020  1.330
 BLV  O2A  H2A   single    0.850  0.020  0.980
 BLV  CHB  C1B   single    1.437  0.020  1.437
 BLV  CHB  HHB   single    0.930  0.020  1.080
 BLV  NB   C1B   aromatic  1.359  0.020  1.359
 BLV  NB   C4B   aromatic  1.369  0.020  1.369
 BLV  NB   HB    single    0.860  0.020  1.020
 BLV  C1B  C2B   aromatic  1.393  0.020  1.393
 BLV  C2B  C3B   aromatic  1.409  0.020  1.409
 BLV  C2B  CMB   single    1.490  0.020  1.490
 BLV  C3B  C4B   aromatic  1.412  0.020  1.412
 BLV  C3B  CAB   single    1.452  0.020  1.452
 BLV  C4B  CHC   single    1.411  0.020  1.411
 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    1.335  0.020  1.335
 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    1.364  0.020  1.364
 BLV  CHC  HHC   single    0.930  0.020  1.080
 BLV  NC   C1C   aromatic  1.376  0.020  1.376
 BLV  NC   C4C   aromatic  1.342  0.020  1.342
 BLV  NC   HC    single    0.860  0.020  1.020
 BLV  C1C  C2C   aromatic  1.439  0.020  1.439
 BLV  C2C  C3C   aromatic  1.374  0.020  1.374
 BLV  C2C  CMC   single    1.487  0.020  1.487
 BLV  C3C  C4C   aromatic  1.447  0.020  1.447
 BLV  C3C  CAC   single    1.456  0.020  1.456
 BLV  C4C  CHD   double    1.401  0.020  1.401
 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    1.333  0.020  1.333
 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    1.387  0.020  1.387
 BLV  CHD  HHD   single    0.930  0.020  1.080
 BLV  ND   C1D   double    1.339  0.020  1.339
 BLV  ND   C4D   single    1.373  0.020  1.373
 BLV  C1D  C2D   single    1.488  0.020  1.488
 BLV  C2D  C3D   double    1.338  0.020  1.338
 BLV  C2D  CMD   single    1.486  0.020  1.486
 BLV  C3D  C4D   single    1.507  0.020  1.507
 BLV  C3D  CAD   single    1.488  0.020  1.488
 BLV  C4D  OD    double    1.217  0.020  1.217
 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    1.526  0.020  1.526
 BLV  CAD  HAD1  single    0.970  0.020  1.090
 BLV  CAD  HAD2  single    0.970  0.020  1.090
 BLV  CBD  CGD   single    1.504  0.020  1.504
 BLV  CBD  HBD1  single    0.970  0.020  1.090
 BLV  CBD  HBD2  single    0.970  0.020  1.090
 BLV  CGD  O1D   double    1.206  0.020  1.206
 BLV  CGD  O2D   single    1.329  0.020  1.329
 BLV  O2D  H2D   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
 BLV  HA    NA   C4A   125.04  3.000
 BLV  HA    NA   C1A   122.17  3.000
 BLV  C4A   NA   C1A   110.69  3.000
 BLV  OA    C1A  C2A   128.10  3.000
 BLV  OA    C1A  NA    125.71  3.000
 BLV  C2A   C1A  NA    106.18  3.000
 BLV  CAA   C2A  C3A   129.91  3.000
 BLV  CAA   C2A  C1A   121.79  3.000
 BLV  C3A   C2A  C1A   108.24  3.000
 BLV  CMA   C3A  C4A   122.68  3.000
 BLV  CMA   C3A  C2A   129.10  3.000
 BLV  C4A   C3A  C2A   108.18  3.000
 BLV  CHB   C4A  C3A   125.62  3.000
 BLV  CHB   C4A  NA    127.71  3.000
 BLV  C3A   C4A  NA    106.66  3.000
 BLV  HMA3  CMA  HMA2  107.82  3.000
 BLV  HMA3  CMA  HMA1  107.99  3.000
 BLV  HMA2  CMA  HMA1  107.19  3.000
 BLV  HMA3  CMA  C3A   111.53  3.000
 BLV  HMA2  CMA  C3A   111.03  3.000
 BLV  HMA1  CMA  C3A   111.10  3.000
 BLV  HAA2  CAA  HAA1  106.73  3.000
 BLV  HAA2  CAA  CBA   110.16  3.000
 BLV  HAA1  CAA  CBA   109.82  3.000
 BLV  HAA2  CAA  C2A   109.99  3.000
 BLV  HAA1  CAA  C2A   109.76  3.000
 BLV  CBA   CAA  C2A   110.32  3.000
 BLV  HBA2  CBA  HBA1  105.33  3.000
 BLV  HBA2  CBA  CGA   108.16  3.000
 BLV  HBA1  CBA  CGA   108.84  3.000
 BLV  HBA2  CBA  CAA   110.02  3.000
 BLV  HBA1  CBA  CAA   110.59  3.000
 BLV  CGA   CBA  CAA   113.54  3.000
 BLV  O2A   CGA  O1A   123.12  3.000
 BLV  O2A   CGA  CBA   111.47  3.000
 BLV  O1A   CGA  CBA   125.40  3.000
 BLV  H2A   O2A  CGA   110.18  3.000
 BLV  HHB   CHB  C1B   116.28  3.000
 BLV  HHB   CHB  C4A   116.90  3.000
 BLV  C1B   CHB  C4A   126.82  3.000
 BLV  HB    NB   C4B   126.69  3.000
 BLV  HB    NB   C1B   122.45  3.000
 BLV  C4B   NB   C1B   110.51  3.000
 BLV  C2B   C1B  NB    108.26  3.000
 BLV  C2B   C1B  CHB   128.62  3.000
 BLV  NB    C1B  CHB   123.13  3.000
 BLV  CMB   C2B  C3B   128.15  3.000
 BLV  CMB   C2B  C1B   124.79  3.000
 BLV  C3B   C2B  C1B   106.98  3.000
 BLV  CAB   C3B  C4B   123.74  3.000
 BLV  CAB   C3B  C2B   128.70  3.000
 BLV  C4B   C3B  C2B   107.55  3.000
 BLV  CHC   C4B  C3B   126.88  3.000
 BLV  CHC   C4B  NB    126.42  3.000
 BLV  C3B   C4B  NB    106.70  3.000
 BLV  HMB3  CMB  HMB2  107.21  3.000
 BLV  HMB3  CMB  HMB1  107.15  3.000
 BLV  HMB2  CMB  HMB1  107.41  3.000
 BLV  HMB3  CMB  C2B   111.29  3.000
 BLV  HMB2  CMB  C2B   111.47  3.000
 BLV  HMB1  CMB  C2B   112.05  3.000
 BLV  HAB   CAB  CBB   116.77  3.000
 BLV  HAB   CAB  C3B   116.03  3.000
 BLV  CBB   CAB  C3B   127.19  3.000
 BLV  HBB2  CBB  HBB1  116.45  3.000
 BLV  HBB2  CBB  CAB   120.01  3.000
 BLV  HBB1  CBB  CAB   123.53  3.000
 BLV  HHC   CHC  C1C   114.74  3.000
 BLV  HHC   CHC  C4B   115.00  3.000
 BLV  C1C   CHC  C4B   130.26  3.000
 BLV  HC    NC   C4C   116.47  3.000
 BLV  HC    NC   C1C   131.97  3.000
 BLV  C4C   NC   C1C   111.37  3.000
 BLV  C2C   C1C  NC    106.13  3.000
 BLV  C2C   C1C  CHC   126.62  3.000
 BLV  NC    C1C  CHC   127.23  3.000
 BLV  CMC   C2C  C3C   127.96  3.000
 BLV  CMC   C2C  C1C   123.97  3.000
 BLV  C3C   C2C  C1C   108.07  3.000
 BLV  CAC   C3C  C4C   127.22  3.000
 BLV  CAC   C3C  C2C   125.73  3.000
 BLV  C4C   C3C  C2C   107.05  3.000
 BLV  CHD   C4C  C3C   131.62  3.000
 BLV  CHD   C4C  NC    120.97  3.000
 BLV  C3C   C4C  NC    107.37  3.000
 BLV  HMC3  CMC  HMC2  107.18  3.000
 BLV  HMC3  CMC  HMC1  107.83  3.000
 BLV  HMC2  CMC  HMC1  107.45  3.000
 BLV  HMC3  CMC  C2C   111.28  3.000
 BLV  HMC2  CMC  C2C   111.07  3.000
 BLV  HMC1  CMC  C2C   111.82  3.000
 BLV  HAC   CAC  CBC   117.93  3.000
 BLV  HAC   CAC  C3C   115.37  3.000
 BLV  CBC   CAC  C3C   126.68  3.000
 BLV  HBC2  CBC  HBC1  116.42  3.000
 BLV  HBC2  CBC  CAC   120.45  3.000
 BLV  HBC1  CBC  CAC   123.12  3.000
 BLV  HHD   CHD  C1D   119.23  3.000
 BLV  HHD   CHD  C4C   119.14  3.000
 BLV  C1D   CHD  C4C   121.60  3.000
 BLV  C4D   ND   C1D   106.59  3.000
 BLV  C2D   C1D  ND    111.62  3.000
 BLV  C2D   C1D  CHD   123.30  3.000
 BLV  ND    C1D  CHD   125.08  3.000
 BLV  CMD   C2D  C3D   130.15  3.000
 BLV  CMD   C2D  C1D   123.83  3.000
 BLV  C3D   C2D  C1D   106.02  3.000
 BLV  CAD   C3D  C4D   124.09  3.000
 BLV  CAD   C3D  C2D   129.53  3.000
 BLV  C4D   C3D  C2D   106.39  3.000
 BLV  OD    C4D  C3D   125.28  3.000
 BLV  OD    C4D  ND    125.35  3.000
 BLV  C3D   C4D  ND    109.37  3.000
 BLV  HMD3  CMD  HMD2  107.03  3.000
 BLV  HMD3  CMD  HMD1  107.81  3.000
 BLV  HMD2  CMD  HMD1  107.76  3.000
 BLV  HMD3  CMD  C2D   111.34  3.000
 BLV  HMD2  CMD  C2D   111.23  3.000
 BLV  HMD1  CMD  C2D   111.46  3.000
 BLV  HAD2  CAD  HAD1  106.31  3.000
 BLV  HAD2  CAD  CBD   108.93  3.000
 BLV  HAD1  CAD  CBD   109.79  3.000
 BLV  HAD2  CAD  C3D   109.35  3.000
 BLV  HAD1  CAD  C3D   109.40  3.000
 BLV  CBD   CAD  C3D   112.84  3.000
 BLV  HBD2  CBD  HBD1  106.04  3.000
 BLV  HBD2  CBD  CGD   106.93  3.000
 BLV  HBD1  CBD  CGD   109.69  3.000
 BLV  HBD2  CBD  CAD   110.10  3.000
 BLV  HBD1  CBD  CAD   110.95  3.000
 BLV  CGD   CBD  CAD   112.83  3.000
 BLV  O2D   CGD  O1D   122.96  3.000
 BLV  O2D   CGD  CBD   111.84  3.000
 BLV  O1D   CGD  CBD   125.16  3.000
 BLV  H2D   O2D  CGD   109.86  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  CONST_31  HA    NA   C1A  C2A   180.00   0.0  0
 BLV  CONST_32  H2A   O2A  CGA  CBA   180.00   0.0  0
 BLV  CONST_33  H2D   O2D  CGD  CBD   180.00   0.0  0
 BLV  Var_01    C1B   CHB  C4A  NA      6.89   0.0  2
 BLV  Var_02    NC    C1C  CHC  C4B     5.01   0.0  2
 BLV  Var_03    C1D   CHD  C4C  NC      1.39   0.0  2
 BLV  Var_04    NB    C1B  CHB  C4A    28.83  30.0  2
 BLV  Var_05    C1C   CHC  C4B  NB      8.10  30.0  2
 BLV  Var_06    ND    C1D  CHD  C4C     2.03  30.0  2
 BLV  Var_07    CBA   CAA  C2A  C1A   -70.66  30.0  3
 BLV  Var_08    CBB   CAB  C3B  C2B   -17.39  30.0  2
 BLV  Var_09    CBC   CAC  C3C  C2C  -149.83  30.0  2
 BLV  Var_10    CBD   CAD  C3D  C2D  -118.79  30.0  3
 BLV  Var_11    HMA1  CMA  C3A  C2A   124.24  30.0  3
 BLV  Var_12    HMB1  CMB  C2B  C1B  -108.48  30.0  2
 BLV  Var_13    HMC1  CMC  C2C  C1C  -179.25  30.0  2
 BLV  Var_14    HMD1  CMD  C2D  C1D   179.07  30.0  3
 BLV  Var_15    CGA   CBA  CAA  C2A  -176.35  30.0  3
 BLV  Var_16    CGD   CBD  CAD  C3D   173.82  30.0  3
 BLV  Var_17    HBB1  CBB  CAB  C3B    -1.33   0.0  2
 BLV  Var_18    HBC1  CBC  CAC  C3C     1.53   0.0  2
 BLV  Var_19    O1A   CGA  CBA  CAA    -1.90  30.0  3
 BLV  Var_20    O1D   CGD  CBD  CAD   -21.11  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  C1B   0.020
 BLV  plan-1  HA    0.020
 BLV  plan-1  HHB   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  C4B   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  C1D   0.020
 BLV  plan-5  HHC   0.020
 BLV  plan-5  HC    0.020
 BLV  plan-5  HHD   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-7  H2A   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
 BLV  plan-8  H2D   0.020

