# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 03:26:44 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: (2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C[C@H](Cc1[nH]cnc1)NC[C@@H]2C[C@H]3CCCC[C@@H]3CN2C(=O)c4ccc(cc4)c5ccccc5
#
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
 3BL  3BL  (2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal  ligand  69  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3BL
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
 3BL  C1   C  CR6   0  -0.083  -1.1201   0.0642   1.1412
 3BL  O1   O  O     0  -0.368   5.5620   2.4617   1.4700
 3BL  C2   C  CR16  0  -0.267  -1.7263   1.2942   0.9074
 3BL  C3   C  CR16  0  -0.299  -3.0616   1.3605   0.5462
 3BL  C4   C  CR6   0   0.089  -3.8369   0.2044   0.4470
 3BL  C5   C  CR6   0   0.087  -5.2670   0.2781   0.0879
 3BL  C6   C  CR16  0  -0.309  -6.0659   1.3256   0.5502
 3BL  C24  C  C1    0   0.175   5.2351   2.6947   0.3347
 3BL  C23  C  CH1   0  -0.198   3.9127   2.2838  -0.2757
 3BL  C25  C  CH2   0  -0.529   3.1454   3.5693  -0.6391
 3BL  C26  C  CR5   0   0.314   1.9476   3.3147  -1.4848
 3BL  N3   N  NR15  0  -0.631   1.0459   2.3258  -1.2145
 3BL  C28  C  CR15  0   0.080   0.0770   2.3763  -2.1504
 3BL  N2   N  N     0  -0.445   0.2893   3.3449  -3.0041
 3BL  C27  C  CR15  0  -0.275   1.4553   3.9367  -2.6002
 3BL  C22  C  CH2   0  -0.254   3.5625   0.0419   0.6331
 3BL  C21  C  CH1   0  -0.153   2.5628  -0.8226   1.4051
 3BL  C20  C  CH2   0  -0.412   2.9483  -2.3039   1.3970
 3BL  C19  C  CH1   0  -0.238   2.6923  -2.9922   0.0605
 3BL  C18  C  CH2   0  -0.413   3.0063  -4.4838   0.1071
 3BL  C17  C  CH2   0  -0.433   2.7312  -5.1507  -1.2375
 3BL  C16  C  CH2   0  -0.432   1.2993  -4.8973  -1.7002
 3BL  C15  C  CH2   0  -0.420   0.9749  -3.4069  -1.7322
 3BL  C14  C  CH1   0  -0.218   1.2473  -2.7580  -0.3803
 3BL  C13  C  CH2   0  -0.320   0.9556  -1.2660  -0.4006
 3BL  N    N  NT    0  -0.442   1.1999  -0.6669   0.9022
 3BL  C    C  C     0   0.495   0.2999   0.0407   1.6155
 3BL  O    O  O     0  -0.484   0.5859   0.6614   2.6326
 3BL  C12  C  CR16  0  -0.243  -1.8839  -1.0948   1.0426
 3BL  C11  C  CR16  0  -0.299  -3.2258  -1.0234   0.7074
 3BL  C10  C  CR16  0  -0.309  -5.8533  -0.7008  -0.7165
 3BL  C9   C  CR16  0  -0.239  -7.1982  -0.6341  -1.0494
 3BL  C8   C  CR16  0  -0.265  -7.9827   0.4128  -0.5835
 3BL  C7   C  CR16  0  -0.240  -7.4111   1.3920   0.2184
 3BL  H1   H  HCR6  0   0.263  -1.1539   2.2095   0.9940
 3BL  H2   H  HCR6  0   0.260  -3.4996   2.3268   0.3307
 3BL  H3   H  HCR6  0   0.256  -5.6405   2.0862   1.1931
 3BL  H5   H  HCH1  0   0.279   4.1569   1.7637  -1.2106
 3BL  H6   H  HCH2  0   0.267   2.8573   4.0745   0.2894
 3BL  H7   H  HCH2  0   0.273   3.8030   4.2586  -1.1726
 3BL  H8   H  HNR5  0   0.430   1.1987   1.6494  -0.4755
 3BL  H9   H  HCR5  0   0.269  -0.7550   1.6881  -2.1652
 3BL  H11  H  HCR5  0   0.249   1.8821   4.7777  -3.1264
 3BL  H12  H  HNH1  0   0.356   2.9910   1.8110   1.4709
 3BL  H14  H  HCH2  0   0.231   3.7067  -0.3289  -0.3856
 3BL  H15  H  HCH2  0   0.229   4.5317  -0.0646   1.1355
 3BL  H16  H  HCH1  0   0.273   2.5635  -0.4781   2.4385
 3BL  H17  H  HCH2  0   0.240   4.0017  -2.3976   1.6761
 3BL  H18  H  HCH2  0   0.234   2.3747  -2.8141   2.1773
 3BL  H19  H  HCH1  0   0.216   3.3439  -2.5410  -0.7016
 3BL  H20  H  HCH2  0   0.228   4.0489  -4.6348   0.4010
 3BL  H21  H  HCH2  0   0.209   2.3927  -4.9549   0.8841
 3BL  H22  H  HCH2  0   0.210   3.4283  -4.7571  -1.9851
 3BL  H23  H  HCH2  0   0.228   2.9213  -6.2246  -1.1711
 3BL  H24  H  HCH2  0   0.229   1.1348  -5.3368  -2.6868
 3BL  H25  H  HCH2  0   0.212   0.6046  -5.3986  -1.0177
 3BL  H26  H  HCH2  0   0.212   1.5812  -2.9137  -2.5009
 3BL  H27  H  HCH2  0   0.231  -0.0702  -3.2543  -2.0180
 3BL  H28  H  HCH1  0   0.221   0.5836  -3.2202   0.3652
 3BL  H29  H  HCH2  0   0.246   1.5998  -0.7827  -1.1449
 3BL  H30  H  HCH2  0   0.276  -0.0665  -1.0753  -0.7196
 3BL  H31  H  HCR6  0   0.269  -1.4420  -2.0622   1.2488
 3BL  H32  H  HCR6  0   0.261  -3.8063  -1.9363   0.6695
 3BL  H33  H  HCR6  0   0.255  -5.2511  -1.5132  -1.1041
 3BL  H34  H  HCR6  0   0.259  -7.6326  -1.3996  -1.6793
 3BL  H35  H  HCR6  0   0.259  -9.0319   0.4653  -0.8432
 3BL  H36  H  HCR6  0   0.259  -8.0153   2.2070   0.5953
 3BL  N1   N  NH1   0  -0.611   3.1034   1.4149   0.5442
 3BL  H4   H  H     0   0.203   5.8960   3.2603  -0.3475

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
 3BL  C7   C6   aromatic  1.387  0.020  1.387
 3BL  C7   C8   aromatic  1.389  0.020  1.389
 3BL  C6   C5   aromatic  1.396  0.020  1.396
 3BL  C8   C9   aromatic  1.389  0.020  1.389
 3BL  C5   C4   single    1.476  0.020  1.476
 3BL  C5   C10  aromatic  1.396  0.020  1.396
 3BL  C9   C10  aromatic  1.387  0.020  1.387
 3BL  N2   C27  aromatic  1.369  0.020  1.369
 3BL  N2   C28  aromatic  1.308  0.020  1.308
 3BL  C11  C4   aromatic  1.396  0.020  1.396
 3BL  C11  C12  aromatic  1.385  0.020  1.385
 3BL  C4   C3   aromatic  1.396  0.020  1.396
 3BL  C27  C26  aromatic  1.369  0.020  1.369
 3BL  C12  C1   aromatic  1.392  0.020  1.392
 3BL  C28  N3   aromatic  1.348  0.020  1.348
 3BL  C3   C2   aromatic  1.385  0.020  1.385
 3BL  O    C    double    1.225  0.020  1.225
 3BL  C1   C2   aromatic  1.391  0.020  1.391
 3BL  C1   C    single    1.497  0.020  1.497
 3BL  O1   C24  double    1.204  0.020  1.204
 3BL  C26  N3   aromatic  1.365  0.020  1.365
 3BL  C26  C25  single    1.488  0.020  1.488
 3BL  C    N    single    1.349  0.020  1.349
 3BL  C23  C24  single    1.513  0.020  1.513
 3BL  C23  C25  single    1.541  0.020  1.541
 3BL  C23  N1   single    1.443  0.020  1.443
 3BL  N    C21  single    1.461  0.020  1.461
 3BL  N    C13  single    1.455  0.020  1.455
 3BL  C22  N1   single    1.450  0.020  1.450
 3BL  C22  C21  single    1.531  0.020  1.531
 3BL  C21  C20  single    1.531  0.020  1.531
 3BL  C13  C14  single    1.520  0.020  1.520
 3BL  C20  C19  single    1.525  0.020  1.525
 3BL  C14  C19  single    1.529  0.020  1.529
 3BL  C14  C15  single    1.524  0.020  1.524
 3BL  C19  C18  single    1.525  0.020  1.525
 3BL  C15  C16  single    1.526  0.020  1.526
 3BL  C18  C17  single    1.526  0.020  1.526
 3BL  C16  C17  single    1.526  0.020  1.526
 3BL  C2   H1   single    0.930  0.020  1.080
 3BL  C3   H2   single    0.930  0.020  1.080
 3BL  C6   H3   single    0.930  0.020  1.080
 3BL  C24  H4   single    0.930  0.020  1.080
 3BL  C23  H5   single    0.970  0.020  1.090
 3BL  C25  H6   single    0.970  0.020  1.090
 3BL  C25  H7   single    0.970  0.020  1.090
 3BL  N3   H8   single    0.860  0.020  1.020
 3BL  C28  H9   single    0.930  0.020  1.080
 3BL  C27  H11  single    0.930  0.020  1.080
 3BL  N1   H12  single    0.890  0.020  1.040
 3BL  C22  H14  single    0.970  0.020  1.090
 3BL  C22  H15  single    0.970  0.020  1.090
 3BL  C21  H16  single    0.970  0.020  1.090
 3BL  C20  H17  single    0.970  0.020  1.090
 3BL  C20  H18  single    0.970  0.020  1.090
 3BL  C19  H19  single    0.970  0.020  1.090
 3BL  C18  H20  single    0.970  0.020  1.090
 3BL  C18  H21  single    0.970  0.020  1.090
 3BL  C17  H22  single    0.970  0.020  1.090
 3BL  C17  H23  single    0.970  0.020  1.090
 3BL  C16  H24  single    0.970  0.020  1.090
 3BL  C16  H25  single    0.970  0.020  1.090
 3BL  C15  H26  single    0.970  0.020  1.090
 3BL  C15  H27  single    0.970  0.020  1.090
 3BL  C14  H28  single    0.970  0.020  1.090
 3BL  C13  H29  single    0.970  0.020  1.090
 3BL  C13  H30  single    0.970  0.020  1.090
 3BL  C12  H31  single    0.930  0.020  1.080
 3BL  C11  H32  single    0.930  0.020  1.080
 3BL  C10  H33  single    0.930  0.020  1.080
 3BL  C9   H34  single    0.930  0.020  1.080
 3BL  C8   H35  single    0.930  0.020  1.080
 3BL  C7   H36  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
 3BL  C12  C1   C    122.00  3.000
 3BL  C    C1   C2   118.71  3.000
 3BL  C12  C1   C2   119.03  3.000
 3BL  H1   C2   C3   119.34  3.000
 3BL  H1   C2   C1   120.24  3.000
 3BL  C3   C2   C1   120.42  3.000
 3BL  H2   C3   C4   120.03  3.000
 3BL  H2   C3   C2   119.00  3.000
 3BL  C4   C3   C2   120.96  3.000
 3BL  C11  C4   C5   120.89  3.000
 3BL  C11  C4   C3   118.18  3.000
 3BL  C5   C4   C3   120.94  3.000
 3BL  C10  C5   C6   118.46  3.000
 3BL  C10  C5   C4   120.79  3.000
 3BL  C6   C5   C4   120.74  3.000
 3BL  H3   C6   C7   119.30  3.000
 3BL  H3   C6   C5   119.91  3.000
 3BL  C7   C6   C5   120.77  3.000
 3BL  H4   C24  C23  114.35  3.000
 3BL  H4   C24  O1   121.23  3.000
 3BL  C23  C24  O1   124.41  3.000
 3BL  H5   C23  N1   108.87  3.000
 3BL  H5   C23  C25  107.78  3.000
 3BL  N1   C23  C25  110.92  3.000
 3BL  H5   C23  C24  106.14  3.000
 3BL  N1   C23  C24  115.11  3.000
 3BL  C25  C23  C24  107.69  3.000
 3BL  H7   C25  H6   106.34  3.000
 3BL  H7   C25  C26  108.36  3.000
 3BL  H6   C25  C26  110.42  3.000
 3BL  H7   C25  C23  110.00  3.000
 3BL  H6   C25  C23  108.41  3.000
 3BL  C26  C25  C23  113.09  3.000
 3BL  C27  C26  N3   104.65  3.000
 3BL  N3   C26  C25  122.88  3.000
 3BL  C27  C26  C25  132.45  3.000
 3BL  H8   N3   C28  129.77  3.000
 3BL  H8   N3   C26  121.89  3.000
 3BL  C28  N3   C26  108.06  3.000
 3BL  H9   C28  N2   126.01  3.000
 3BL  H9   C28  N3   122.64  3.000
 3BL  N2   C28  N3   111.35  3.000
 3BL  C27  N2   C28  105.41  3.000
 3BL  H11  C27  N2   121.98  3.000
 3BL  H11  C27  C26  127.50  3.000
 3BL  N2   C27  C26  110.52  3.000
 3BL  H15  C22  H14  106.10  3.000
 3BL  H15  C22  C21  106.94  3.000
 3BL  H14  C22  C21  111.37  3.000
 3BL  H15  C22  N1   113.56  3.000
 3BL  H14  C22  N1   107.79  3.000
 3BL  C21  C22  N1   111.03  3.000
 3BL  H16  C21  N    107.06  3.000
 3BL  H16  C21  C20  108.11  3.000
 3BL  N    C21  C20  109.65  3.000
 3BL  H16  C21  C22  107.42  3.000
 3BL  C20  C21  C22  112.30  3.000
 3BL  N    C21  C22  112.05  3.000
 3BL  H18  C20  H17  106.43  3.000
 3BL  H18  C20  C19  109.05  3.000
 3BL  H17  C20  C19  110.29  3.000
 3BL  H18  C20  C21  108.38  3.000
 3BL  H17  C20  C21  108.91  3.000
 3BL  C19  C20  C21  113.52  3.000
 3BL  H19  C19  C14  107.30  3.000
 3BL  H19  C19  C18  107.49  3.000
 3BL  C14  C19  C18  110.69  3.000
 3BL  H19  C19  C20  108.83  3.000
 3BL  C18  C19  C20  112.34  3.000
 3BL  C14  C19  C20  110.01  3.000
 3BL  H21  C18  H20  106.49  3.000
 3BL  H21  C18  C17  109.62  3.000
 3BL  H20  C18  C17  110.39  3.000
 3BL  H21  C18  C19  109.06  3.000
 3BL  H20  C18  C19  109.85  3.000
 3BL  C17  C18  C19  111.31  3.000
 3BL  H23  C17  H22  106.49  3.000
 3BL  H23  C17  C16  110.18  3.000
 3BL  H22  C17  C16  109.30  3.000
 3BL  H23  C17  C18  110.16  3.000
 3BL  H22  C17  C18  109.25  3.000
 3BL  C16  C17  C18  111.34  3.000
 3BL  H25  C16  H24  106.44  3.000
 3BL  H25  C16  C15  108.99  3.000
 3BL  H24  C16  C15  110.00  3.000
 3BL  H25  C16  C17  109.28  3.000
 3BL  H24  C16  C17  110.38  3.000
 3BL  C15  C16  C17  111.60  3.000
 3BL  H27  C15  H26  106.41  3.000
 3BL  H27  C15  C14  110.06  3.000
 3BL  H26  C15  C14  109.36  3.000
 3BL  H27  C15  C16  110.17  3.000
 3BL  H26  C15  C16  109.67  3.000
 3BL  C14  C15  C16  111.06  3.000
 3BL  H28  C14  C13  107.79  3.000
 3BL  H28  C14  C15  108.33  3.000
 3BL  C13  C14  C15  111.82  3.000
 3BL  H28  C14  C19  108.09  3.000
 3BL  C15  C14  C19  111.07  3.000
 3BL  C13  C14  C19  109.60  3.000
 3BL  H30  C13  H29  106.00  3.000
 3BL  H30  C13  N    110.39  3.000
 3BL  H29  C13  N    109.13  3.000
 3BL  H30  C13  C14  110.87  3.000
 3BL  H29  C13  C14  109.20  3.000
 3BL  N    C13  C14  111.10  3.000
 3BL  C    N    C13  125.28  3.000
 3BL  C13  N    C21  114.90  3.000
 3BL  C    N    C21  119.76  3.000
 3BL  O    C    N    123.29  3.000
 3BL  N    C    C1   118.26  3.000
 3BL  O    C    C1   118.45  3.000
 3BL  H31  C12  C11  119.17  3.000
 3BL  H31  C12  C1   120.42  3.000
 3BL  C11  C12  C1   120.40  3.000
 3BL  H32  C11  C12  118.98  3.000
 3BL  H32  C11  C4   120.03  3.000
 3BL  C12  C11  C4   120.98  3.000
 3BL  H33  C10  C9   119.30  3.000
 3BL  H33  C10  C5   119.91  3.000
 3BL  C9   C10  C5   120.78  3.000
 3BL  H34  C9   C8   120.11  3.000
 3BL  H34  C9   C10  119.65  3.000
 3BL  C8   C9   C10  120.23  3.000
 3BL  H35  C8   C7   120.23  3.000
 3BL  H35  C8   C9   120.25  3.000
 3BL  C7   C8   C9   119.52  3.000
 3BL  H36  C7   C8   120.15  3.000
 3BL  H36  C7   C6   119.62  3.000
 3BL  C8   C7   C6   120.23  3.000
 3BL  H12  N1   C22  110.42  3.000
 3BL  H12  N1   C23  110.25  3.000
 3BL  C22  N1   C23  115.30  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
 3BL  CONST_01  C4   C11  C12  C1      0.00   0.0  0
 3BL  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 3BL  CONST_03  C5   C4   C3   C2    180.00   0.0  0
 3BL  CONST_04  C11  C4   C3   C2      0.00   0.0  0
 3BL  CONST_05  C11  C12  C1   C2      0.00   0.0  0
 3BL  CONST_08  C12  C11  C4   C3      0.00   0.0  0
 3BL  CONST_09  C12  C1   C2   C3      0.00   0.0  0
 3BL  CONST_10  C7   C6   C5   C4    180.00   0.0  0
 3BL  CONST_11  C9   C10  C5   C4    180.00   0.0  0
 3BL  CONST_12  C8   C7   C6   C5      0.00   0.0  0
 3BL  CONST_13  C12  C11  C4   C5    180.00   0.0  0
 3BL  CONST_14  C8   C9   C10  C5      0.00   0.0  0
 3BL  CONST_15  C9   C8   C7   C6      0.00   0.0  0
 3BL  CONST_17  C9   C10  C5   C6      0.00   0.0  0
 3BL  CONST_18  C28  N2   C27  C26     0.00   0.0  0
 3BL  CONST_19  N2   C28  N3   C26     0.00   0.0  0
 3BL  CONST_20  C27  N2   C28  N3      0.00   0.0  0
 3BL  CONST_21  N2   C27  C26  N3      0.00   0.0  0
 3BL  CONST_22  C27  C26  N3   C28     0.00   0.0  0
 3BL  CONST_24  C7   C6   C5   C10     0.00   0.0  0
 3BL  CONST_25  C7   C8   C9   C10     0.00   0.0  0
 3BL  CONST_26  C    C1   C2   C3    180.00   0.0  0
 3BL  CONST_27  N2   C27  C26  C25   180.00   0.0  0
 3BL  CONST_28  C28  N3   C26  C25   180.00   0.0  0
 3BL  CONST_29  C11  C12  C1   C     180.00   0.0  0
 3BL  CONST_30  C21  N    C    C1    180.00   0.0  0
 3BL  CONST_31  C13  N    C    C1      0.00   0.0  0
 3BL  CONST_32  H32  C11  C12  C1    180.00   0.0  0
 3BL  CONST_33  H2   C3   C2   C1    180.00   0.0  0
 3BL  CONST_34  H31  C12  C1   C2    180.00   0.0  0
 3BL  CONST_35  H3   C6   C5   C4      0.00   0.0  0
 3BL  CONST_36  H33  C10  C5   C4      0.00   0.0  0
 3BL  CONST_37  H1   C2   C3   C4    180.00   0.0  0
 3BL  CONST_38  H36  C7   C6   C5    180.00   0.0  0
 3BL  CONST_39  H34  C9   C10  C5    180.00   0.0  0
 3BL  CONST_40  H35  C8   C7   C6    180.00   0.0  0
 3BL  CONST_41  H9   C28  N3   C26   180.00   0.0  0
 3BL  CONST_42  H11  C27  C26  N3    180.00   0.0  0
 3BL  CONST_43  H8   N3   C28  N2    180.00   0.0  0
 3BL  CONST_44  O    C    N    C21     0.00   0.0  0
 3BL  CONST_45  O    C    N    C13   180.00   0.0  0
 3BL  Var_01    C14  C13  N    C21    58.69  30.0  1
 3BL  Var_02    C16  C17  C18  C19   -55.05  30.0  1
 3BL  Var_03    C15  C16  C17  C18    54.41  30.0  1
 3BL  Var_04    C14  C15  C16  C17   -54.96  30.0  1
 3BL  Var_05    N    C    C1   C2   -124.56  30.0  2
 3BL  Var_06    C27  C26  C25  C23  -135.71  30.0  2
 3BL  Var_07    C21  C22  N1   C23  -174.27  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
 3BL  chir_01  C23  C24  C25  N1   positiv
 3BL  chir_02  C21  N    C22  C20  positiv
 3BL  chir_03  C19  C18  C14  C20  negativ
 3BL  chir_04  C14  C15  C19  C13  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
 3BL  plan-1  C25  0.020
 3BL  plan-1  C26  0.020
 3BL  plan-1  N3   0.020
 3BL  plan-1  C28  0.020
 3BL  plan-1  N2   0.020
 3BL  plan-1  C27  0.020
 3BL  plan-1  H8   0.020
 3BL  plan-1  H9   0.020
 3BL  plan-1  H11  0.020
 3BL  plan-2  C1   0.020
 3BL  plan-2  C2   0.020
 3BL  plan-2  C3   0.020
 3BL  plan-2  C4   0.020
 3BL  plan-2  C5   0.020
 3BL  plan-2  C    0.020
 3BL  plan-2  C12  0.020
 3BL  plan-2  C11  0.020
 3BL  plan-2  H1   0.020
 3BL  plan-2  H2   0.020
 3BL  plan-2  H31  0.020
 3BL  plan-2  H32  0.020
 3BL  plan-3  C4   0.020
 3BL  plan-3  C5   0.020
 3BL  plan-3  C6   0.020
 3BL  plan-3  C10  0.020
 3BL  plan-3  C9   0.020
 3BL  plan-3  C8   0.020
 3BL  plan-3  C7   0.020
 3BL  plan-3  H3   0.020
 3BL  plan-3  H33  0.020
 3BL  plan-3  H34  0.020
 3BL  plan-3  H35  0.020
 3BL  plan-3  H36  0.020
 3BL  plan-4  C1   0.020
 3BL  plan-4  C21  0.020
 3BL  plan-4  C13  0.020
 3BL  plan-4  N    0.020
 3BL  plan-4  C    0.020
 3BL  plan-4  O    0.020
 3BL  plan-5  O1   0.020
 3BL  plan-5  C24  0.020
 3BL  plan-5  C23  0.020
 3BL  plan-5  H4   0.020

