# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 13:43:01 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 4,4'-(3H,3'H-5,5'-bibenzimidazole-2,2'-diyl)diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4ccc5nc([nH]c5c4)c6ccc(O)cc6
#
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
 E96  E96  4,4'-(3H,3'H-5,5'-bibenzimidazole-2,2'-diyl)diphenol  ligand  50  32  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_E96
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
 E96  OA   O  OH1   0  -0.622  -0.2771  -0.7027   10.6975
 E96  C1A  C  CR6   0   0.356  -0.1796  -0.5328    9.3700
 E96  C2A  C  CR16  0  -0.320   1.0398  -0.0838    8.8596
 E96  C3A  C  CR16  0  -0.276   1.1914   0.1073    7.5018
 E96  C4A  C  CR16  0  -0.367  -1.2349  -0.7846    8.4961
 E96  C5A  C  CR16  0  -0.289  -1.0706  -0.5890    7.1361
 E96  C6A  C  CR6   0  -0.009   0.1417  -0.1416    6.6128
 E96  C1B  C  CR5   0   0.481   0.3435   0.0830    5.1869
 E96  N2B  N  NR15  0  -0.742  -0.5982  -0.2021    4.2438
 E96  N3B  N  N     0  -0.487   1.4340   0.5847    4.6617
 E96  C4B  C  CR56  0   0.146   1.2030   0.6336    3.3128
 E96  C5B  C  CR56  0   0.365  -0.0806   0.1420    3.0250
 E96  C6B  C  CR16  0  -0.382  -0.5883   0.0674    1.7370
 E96  C7B  C  CR16  0  -0.329   2.0147   1.0737    2.2680
 E96  C8B  C  CR16  0  -0.321   1.5148   1.0080    0.9822
 E96  C9B  C  CR6   0   0.063   0.2245   0.5124    0.6978
 E96  C9C  C  CR6   0   0.063  -0.2609   0.4735   -0.6971
 E96  C8C  C  CR16  0  -0.320  -1.6139   0.7572   -0.9809
 E96  C7C  C  CR16  0  -0.329  -2.1190   0.7428   -2.2660
 E96  C6C  C  CR16  0  -0.381   0.6121   0.1660   -1.7372
 E96  C5C  C  CR56  0   0.365   0.0978   0.1578   -3.0249
 E96  C4C  C  CR56  0   0.145  -1.2481   0.4391   -3.3114
 E96  N3C  N  N     0  -0.486  -1.4699   0.3565   -4.6600
 E96  N2C  N  NR15  0  -0.740   0.6618  -0.0987   -4.2450
 E96  C1C  C  CR5   0   0.480  -0.3136   0.0375   -5.1869
 E96  C6D  C  CR6   0  -0.009  -0.0818  -0.1493   -6.6139
 E96  C5D  C  CR16  0  -0.276  -1.0993   0.1657   -7.5190
 E96  C4D  C  CR16  0  -0.321  -0.9222   0.0071   -8.8779
 E96  C3D  C  CR16  0  -0.288   1.1229  -0.6355   -7.1201
 E96  C2D  C  CR16  0  -0.368   1.3120  -0.7990   -8.4814
 E96  C1D  C  CR6   0   0.357   0.2894  -0.4788   -9.3718
 E96  OD   O  OH1   0  -0.622   0.4124  -0.6160  -10.7012
 E96  HOA  H  HOH1  0   0.478  -1.1613  -1.0004   10.9403
 E96  H2A  H  HCR6  0   0.270   1.8639   0.1139    9.5334
 E96  H3A  H  HCR6  0   0.260   2.1409   0.4562    7.1188
 E96  H4A  H  HCR6  0   0.280  -2.1885  -1.1330    8.8746
 E96  H5A  H  HCR6  0   0.251  -1.9186  -0.7904    6.4941
 E96  H2B  H  HNR5  0   0.422  -1.5037  -0.6142    4.4005
 E96  H6B  H  HCR6  0   0.264  -1.5720  -0.3418    1.5457
 E96  H7B  H  HCR6  0   0.255   3.0045   1.4671    2.4607
 E96  H8B  H  HCR6  0   0.250   2.1273   1.3705    0.1664
 E96  H8C  H  HCR6  0   0.250  -2.2767   1.0185   -0.1658
 E96  H7C  H  HCR6  0   0.255  -3.1593   0.9726   -2.4571
 E96  H6C  H  HCR6  0   0.264   1.6500  -0.0765   -1.5477
 E96  H2C  H  HNR5  0   0.422   1.6341  -0.3025   -4.4110
 E96  H5D  H  HCR6  0   0.260  -2.0410   0.5468   -7.1477
 E96  H4D  H  HCR6  0   0.270  -1.7197   0.2609   -9.5648
 E96  H3D  H  HCR6  0   0.251   1.9394  -0.9059   -6.4625
 E96  H2D  H  HCR6  0   0.280   2.2571  -1.1819   -8.8478
 E96  HOD  H  HOH1  0   0.478   1.2901  -0.9414  -10.9315

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
 E96  OA   C1A  single    1.342  0.020  1.342
 E96  OA   HOA  single    0.850  0.020  0.980
 E96  C1A  C2A  aromatic  1.396  0.020  1.396
 E96  C1A  C4A  aromatic  1.393  0.020  1.393
 E96  C2A  C3A  aromatic  1.379  0.020  1.379
 E96  C2A  H2A  single    0.930  0.020  1.080
 E96  C3A  C6A  aromatic  1.398  0.020  1.398
 E96  C3A  H3A  single    0.930  0.020  1.080
 E96  C4A  C5A  aromatic  1.384  0.020  1.384
 E96  C4A  H4A  single    0.930  0.020  1.080
 E96  C5A  C6A  aromatic  1.394  0.020  1.394
 E96  C5A  H5A  single    0.930  0.020  1.080
 E96  C6A  C1B  single    1.458  0.020  1.458
 E96  C1B  N2B  aromatic  1.363  0.020  1.363
 E96  C1B  N3B  aromatic  1.310  0.020  1.310
 E96  N2B  C5B  aromatic  1.368  0.020  1.368
 E96  N2B  H2B  single    0.860  0.020  1.020
 E96  N3B  C4B  aromatic  1.369  0.020  1.369
 E96  C4B  C5B  aromatic  1.404  0.020  1.404
 E96  C4B  C7B  aromatic  1.394  0.020  1.394
 E96  C5B  C6B  aromatic  1.386  0.020  1.386
 E96  C6B  C9B  aromatic  1.392  0.020  1.392
 E96  C6B  H6B  single    0.930  0.020  1.080
 E96  C7B  C8B  aromatic  1.381  0.020  1.381
 E96  C7B  H7B  single    0.930  0.020  1.080
 E96  C8B  C9B  aromatic  1.411  0.020  1.411
 E96  C8B  H8B  single    0.930  0.020  1.080
 E96  C9B  C9C  single    1.477  0.020  1.477
 E96  C9C  C8C  aromatic  1.411  0.020  1.411
 E96  C9C  C6C  aromatic  1.392  0.020  1.392
 E96  C8C  C7C  aromatic  1.381  0.020  1.381
 E96  C8C  H8C  single    0.930  0.020  1.080
 E96  C7C  C4C  aromatic  1.394  0.020  1.394
 E96  C7C  H7C  single    0.930  0.020  1.080
 E96  C6C  C5C  aromatic  1.387  0.020  1.387
 E96  C6C  H6C  single    0.930  0.020  1.080
 E96  C5C  C4C  aromatic  1.404  0.020  1.404
 E96  C5C  N2C  aromatic  1.368  0.020  1.368
 E96  C4C  N3C  aromatic  1.369  0.020  1.369
 E96  N3C  C1C  aromatic  1.310  0.020  1.310
 E96  N2C  C1C  aromatic  1.363  0.020  1.363
 E96  N2C  H2C  single    0.860  0.020  1.020
 E96  C1C  C6D  single    1.458  0.020  1.458
 E96  C6D  C5D  aromatic  1.398  0.020  1.398
 E96  C6D  C3D  aromatic  1.394  0.020  1.394
 E96  C5D  C4D  aromatic  1.380  0.020  1.380
 E96  C5D  H5D  single    0.930  0.020  1.080
 E96  C4D  C1D  aromatic  1.396  0.020  1.396
 E96  C4D  H4D  single    0.930  0.020  1.080
 E96  C3D  C2D  aromatic  1.384  0.020  1.384
 E96  C3D  H3D  single    0.930  0.020  1.080
 E96  C2D  C1D  aromatic  1.393  0.020  1.393
 E96  C2D  H2D  single    0.930  0.020  1.080
 E96  C1D  OD   single    1.342  0.020  1.342
 E96  OD   HOD  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
 E96  HOA  OA   C1A  110.79  3.000
 E96  C4A  C1A  C2A  119.37  3.000
 E96  C4A  C1A  OA   122.86  3.000
 E96  C2A  C1A  OA   117.77  3.000
 E96  H2A  C2A  C3A  120.24  3.000
 E96  H2A  C2A  C1A  119.74  3.000
 E96  C3A  C2A  C1A  120.03  3.000
 E96  H3A  C3A  C6A  119.43  3.000
 E96  H3A  C3A  C2A  119.32  3.000
 E96  C6A  C3A  C2A  121.25  3.000
 E96  H4A  C4A  C5A  119.55  3.000
 E96  H4A  C4A  C1A  120.38  3.000
 E96  C5A  C4A  C1A  120.07  3.000
 E96  H5A  C5A  C6A  121.22  3.000
 E96  H5A  C5A  C4A  117.62  3.000
 E96  C6A  C5A  C4A  121.16  3.000
 E96  C1B  C6A  C5A  122.48  3.000
 E96  C1B  C6A  C3A  119.39  3.000
 E96  C5A  C6A  C3A  118.13  3.000
 E96  N3B  C1B  N2B  112.20  3.000
 E96  N3B  C1B  C6A  124.49  3.000
 E96  N2B  C1B  C6A  123.31  3.000
 E96  H2B  N2B  C5B  125.57  3.000
 E96  H2B  N2B  C1B  126.81  3.000
 E96  C5B  N2B  C1B  107.60  3.000
 E96  C4B  N3B  C1B  105.55  3.000
 E96  C7B  C4B  C5B  119.28  3.000
 E96  C7B  C4B  N3B  130.63  3.000
 E96  C5B  C4B  N3B  110.09  3.000
 E96  C6B  C5B  C4B  122.95  3.000
 E96  C6B  C5B  N2B  132.49  3.000
 E96  C4B  C5B  N2B  104.55  3.000
 E96  H6B  C6B  C9B  121.29  3.000
 E96  H6B  C6B  C5B  121.15  3.000
 E96  C9B  C6B  C5B  117.54  3.000
 E96  H7B  C7B  C8B  120.93  3.000
 E96  H7B  C7B  C4B  120.91  3.000
 E96  C8B  C7B  C4B  118.15  3.000
 E96  H8B  C8B  C9B  118.88  3.000
 E96  H8B  C8B  C7B  118.74  3.000
 E96  C9B  C8B  C7B  122.37  3.000
 E96  C9C  C9B  C8B  120.00  3.000
 E96  C9C  C9B  C6B  120.30  3.000
 E96  C8B  C9B  C6B  119.71  3.000
 E96  C6C  C9C  C8C  119.69  3.000
 E96  C6C  C9C  C9B  120.34  3.000
 E96  C8C  C9C  C9B  119.97  3.000
 E96  H8C  C8C  C7C  118.64  3.000
 E96  H8C  C8C  C9C  118.95  3.000
 E96  C7C  C8C  C9C  122.39  3.000
 E96  H7C  C7C  C4C  120.95  3.000
 E96  H7C  C7C  C8C  120.91  3.000
 E96  C4C  C7C  C8C  118.14  3.000
 E96  H6C  C6C  C5C  121.12  3.000
 E96  H6C  C6C  C9C  121.32  3.000
 E96  C5C  C6C  C9C  117.55  3.000
 E96  N2C  C5C  C4C  104.52  3.000
 E96  N2C  C5C  C6C  132.55  3.000
 E96  C4C  C5C  C6C  122.93  3.000
 E96  N3C  C4C  C5C  110.12  3.000
 E96  N3C  C4C  C7C  130.58  3.000
 E96  C5C  C4C  C7C  119.30  3.000
 E96  C1C  N3C  C4C  105.53  3.000
 E96  H2C  N2C  C1C  126.67  3.000
 E96  H2C  N2C  C5C  125.65  3.000
 E96  C1C  N2C  C5C  107.60  3.000
 E96  C6D  C1C  N2C  123.37  3.000
 E96  C6D  C1C  N3C  124.42  3.000
 E96  N2C  C1C  N3C  112.21  3.000
 E96  C3D  C6D  C5D  118.20  3.000
 E96  C3D  C6D  C1C  122.51  3.000
 E96  C5D  C6D  C1C  119.29  3.000
 E96  H5D  C5D  C4D  119.37  3.000
 E96  H5D  C5D  C6D  119.40  3.000
 E96  C4D  C5D  C6D  121.23  3.000
 E96  H4D  C4D  C1D  119.77  3.000
 E96  H4D  C4D  C5D  120.23  3.000
 E96  C1D  C4D  C5D  120.00  3.000
 E96  H3D  C3D  C2D  117.70  3.000
 E96  H3D  C3D  C6D  121.22  3.000
 E96  C2D  C3D  C6D  121.09  3.000
 E96  H2D  C2D  C1D  120.35  3.000
 E96  H2D  C2D  C3D  119.57  3.000
 E96  C1D  C2D  C3D  120.08  3.000
 E96  OD   C1D  C2D  122.85  3.000
 E96  OD   C1D  C4D  117.75  3.000
 E96  C2D  C1D  C4D  119.40  3.000
 E96  HOD  OD   C1D  110.77  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
 E96  CONST_01  C6A  C3A  C2A  C1A    0.00  0.0  0
 E96  CONST_02  C6A  C5A  C4A  C1A    0.00  0.0  0
 E96  CONST_03  C5A  C4A  C1A  C2A    0.00  0.0  0
 E96  CONST_04  C5A  C6A  C3A  C2A    0.00  0.0  0
 E96  CONST_05  C1B  C6A  C3A  C2A  180.00  0.0  0
 E96  CONST_06  C4A  C1A  C2A  C3A    0.00  0.0  0
 E96  CONST_07  C4A  C5A  C6A  C3A    0.00  0.0  0
 E96  CONST_08  N2B  C1B  C6A  C3A  180.00  0.0  0
 E96  CONST_09  N3B  C1B  C6A  C3A    0.00  0.0  0
 E96  CONST_10  C1B  C6A  C5A  C4A  180.00  0.0  0
 E96  CONST_11  N2B  C1B  C6A  C5A    0.00  0.0  0
 E96  CONST_12  N3B  C1B  C6A  C5A  180.00  0.0  0
 E96  CONST_13  C5B  N2B  C1B  C6A  180.00  0.0  0
 E96  CONST_14  C4B  N3B  C1B  C6A  180.00  0.0  0
 E96  CONST_15  C4B  C5B  N2B  C1B    0.00  0.0  0
 E96  CONST_16  C6B  C5B  N2B  C1B  180.00  0.0  0
 E96  CONST_17  C5B  C4B  N3B  C1B    0.00  0.0  0
 E96  CONST_18  C7B  C4B  N3B  C1B  180.00  0.0  0
 E96  CONST_19  C4B  N3B  C1B  N2B    0.00  0.0  0
 E96  CONST_20  N3B  C4B  C5B  N2B    0.00  0.0  0
 E96  CONST_21  C7B  C4B  C5B  N2B  180.00  0.0  0
 E96  CONST_22  C9B  C6B  C5B  N2B  180.00  0.0  0
 E96  CONST_23  C5B  N2B  C1B  N3B    0.00  0.0  0
 E96  CONST_24  C6B  C5B  C4B  N3B  180.00  0.0  0
 E96  CONST_25  C8B  C7B  C4B  N3B  180.00  0.0  0
 E96  CONST_26  C9B  C6B  C5B  C4B    0.00  0.0  0
 E96  CONST_27  C9B  C8B  C7B  C4B    0.00  0.0  0
 E96  CONST_28  C8B  C7B  C4B  C5B    0.00  0.0  0
 E96  CONST_29  C8B  C9B  C6B  C5B    0.00  0.0  0
 E96  CONST_30  C9C  C9B  C6B  C5B  180.00  0.0  0
 E96  CONST_31  C7B  C4B  C5B  C6B    0.00  0.0  0
 E96  CONST_32  C7B  C8B  C9B  C6B    0.00  0.0  0
 E96  CONST_35  C9C  C9B  C8B  C7B  180.00  0.0  0
 E96  CONST_38  C7C  C8C  C9C  C9B  180.00  0.0  0
 E96  CONST_39  C5C  C6C  C9C  C9B  180.00  0.0  0
 E96  CONST_40  C4C  C7C  C8C  C9C    0.00  0.0  0
 E96  CONST_41  C4C  C5C  C6C  C9C    0.00  0.0  0
 E96  CONST_42  N2C  C5C  C6C  C9C  180.00  0.0  0
 E96  CONST_43  C5C  C6C  C9C  C8C    0.00  0.0  0
 E96  CONST_44  C5C  C4C  C7C  C8C    0.00  0.0  0
 E96  CONST_45  N3C  C4C  C7C  C8C  180.00  0.0  0
 E96  CONST_46  C6C  C9C  C8C  C7C    0.00  0.0  0
 E96  CONST_47  C6C  C5C  C4C  C7C    0.00  0.0  0
 E96  CONST_48  N2C  C5C  C4C  C7C  180.00  0.0  0
 E96  CONST_49  C1C  N3C  C4C  C7C  180.00  0.0  0
 E96  CONST_50  N3C  C4C  C5C  C6C  180.00  0.0  0
 E96  CONST_51  C1C  N2C  C5C  C6C  180.00  0.0  0
 E96  CONST_52  C1C  N3C  C4C  C5C    0.00  0.0  0
 E96  CONST_53  N3C  C1C  N2C  C5C    0.00  0.0  0
 E96  CONST_54  C6D  C1C  N2C  C5C  180.00  0.0  0
 E96  CONST_55  C1C  N2C  C5C  C4C    0.00  0.0  0
 E96  CONST_56  N2C  C1C  N3C  C4C    0.00  0.0  0
 E96  CONST_57  C6D  C1C  N3C  C4C  180.00  0.0  0
 E96  CONST_58  N2C  C5C  C4C  N3C    0.00  0.0  0
 E96  CONST_59  C5D  C6D  C1C  N3C    0.00  0.0  0
 E96  CONST_60  C3D  C6D  C1C  N3C  180.00  0.0  0
 E96  CONST_61  C5D  C6D  C1C  N2C  180.00  0.0  0
 E96  CONST_62  C3D  C6D  C1C  N2C    0.00  0.0  0
 E96  CONST_63  C4D  C5D  C6D  C1C  180.00  0.0  0
 E96  CONST_64  C2D  C3D  C6D  C1C  180.00  0.0  0
 E96  CONST_65  C1D  C4D  C5D  C6D    0.00  0.0  0
 E96  CONST_66  C1D  C2D  C3D  C6D    0.00  0.0  0
 E96  CONST_67  C2D  C3D  C6D  C5D    0.00  0.0  0
 E96  CONST_68  C2D  C1D  C4D  C5D    0.00  0.0  0
 E96  CONST_69  C3D  C6D  C5D  C4D    0.00  0.0  0
 E96  CONST_70  C3D  C2D  C1D  C4D    0.00  0.0  0
 E96  CONST_71  C3A  C2A  C1A  OA   180.00  0.0  0
 E96  CONST_72  C5A  C4A  C1A  OA   180.00  0.0  0
 E96  CONST_73  OD   C1D  C4D  C5D  180.00  0.0  0
 E96  CONST_74  OD   C1D  C2D  C3D  180.00  0.0  0
 E96  CONST_75  H3A  C3A  C2A  C1A  180.00  0.0  0
 E96  CONST_76  H5A  C5A  C4A  C1A  180.00  0.0  0
 E96  CONST_77  H4A  C4A  C1A  C2A  180.00  0.0  0
 E96  CONST_78  H2A  C2A  C1A  C4A  180.00  0.0  0
 E96  CONST_79  H2B  N2B  C1B  C6A    0.00  0.0  0
 E96  CONST_80  H6B  C6B  C5B  N2B    0.00  0.0  0
 E96  CONST_81  H7B  C7B  C4B  N3B    0.00  0.0  0
 E96  CONST_82  H8B  C8B  C7B  C4B  180.00  0.0  0
 E96  CONST_83  H8C  C8C  C9C  C9B    0.00  0.0  0
 E96  CONST_84  H6C  C6C  C9C  C9B    0.00  0.0  0
 E96  CONST_85  H7C  C7C  C8C  C9C  180.00  0.0  0
 E96  CONST_86  H2C  N2C  C5C  C6C    0.00  0.0  0
 E96  CONST_87  H5D  C5D  C6D  C1C    0.00  0.0  0
 E96  CONST_88  H3D  C3D  C6D  C1C    0.00  0.0  0
 E96  CONST_89  H4D  C4D  C5D  C6D  180.00  0.0  0
 E96  CONST_90  H2D  C2D  C3D  C6D  180.00  0.0  0

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
 E96  plan-1  OA   0.020
 E96  plan-1  C1A  0.020
 E96  plan-1  C2A  0.020
 E96  plan-1  C3A  0.020
 E96  plan-1  C4A  0.020
 E96  plan-1  C5A  0.020
 E96  plan-1  C6A  0.020
 E96  plan-1  C1B  0.020
 E96  plan-1  H2A  0.020
 E96  plan-1  H3A  0.020
 E96  plan-1  H4A  0.020
 E96  plan-1  H5A  0.020
 E96  plan-2  C1C  0.020
 E96  plan-2  C6D  0.020
 E96  plan-2  C5D  0.020
 E96  plan-2  C4D  0.020
 E96  plan-2  C3D  0.020
 E96  plan-2  C2D  0.020
 E96  plan-2  C1D  0.020
 E96  plan-2  OD   0.020
 E96  plan-2  H5D  0.020
 E96  plan-2  H4D  0.020
 E96  plan-2  H3D  0.020
 E96  plan-2  H2D  0.020
 E96  plan-3  C6A  0.020
 E96  plan-3  C1B  0.020
 E96  plan-3  N2B  0.020
 E96  plan-3  N3B  0.020
 E96  plan-3  C4B  0.020
 E96  plan-3  C5B  0.020
 E96  plan-3  C6B  0.020
 E96  plan-3  C7B  0.020
 E96  plan-3  C8B  0.020
 E96  plan-3  C9B  0.020
 E96  plan-3  C9C  0.020
 E96  plan-3  H2B  0.020
 E96  plan-3  H6B  0.020
 E96  plan-3  H7B  0.020
 E96  plan-3  H8B  0.020
 E96  plan-4  C9B  0.020
 E96  plan-4  C9C  0.020
 E96  plan-4  C8C  0.020
 E96  plan-4  C7C  0.020
 E96  plan-4  C6C  0.020
 E96  plan-4  C5C  0.020
 E96  plan-4  C4C  0.020
 E96  plan-4  N3C  0.020
 E96  plan-4  N2C  0.020
 E96  plan-4  C1C  0.020
 E96  plan-4  C6D  0.020
 E96  plan-4  H8C  0.020
 E96  plan-4  H7C  0.020
 E96  plan-4  H6C  0.020
 E96  plan-4  H2C  0.020

