# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 02:30:36 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2E)-2-iminoethyl]-3-{5-[(Z)-iminomethyl]-1,3,4-oxadiazol-2-yl}-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(cc1C(=O)N[C@@H](Cc2cccc(c2)c3oc(C=N)nn3)C(=O)NCC=N)C(C)(C)C
#
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
 BD3  BD3  Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2E)-2-iminoethyl]-3-{5-[(Z)-iminomethyl]-1,3,4-oxadiazol-2-yl}-L-phenylalaninamide  ligand  62  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BD3
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
 BD3  C1    C  CR6   0   0.207  -0.9400  -2.6873   0.2977
 BD3  C2    C  CR16  0  -0.276  -0.9375  -3.4998  -0.8339
 BD3  C3    C  CR16  0  -0.303   0.2733  -2.2345   0.7926
 BD3  C4    C  CR16  0  -0.191   0.2525  -3.8464  -1.4559
 BD3  C5    C  CR6   0   0.002   1.4717  -2.5631   0.1606
 BD3  C6    C  CR16  0  -0.298   1.4620  -3.3768  -0.9695
 BD3  C7    C  CR5   0   0.469   2.7038  -2.0163   0.6954
 BD3  N13   N  N     0  -0.451   7.1051  -1.2099   1.3161
 BD3  C15   C  CH1   0  -0.232  -2.8008  -1.0154   0.2227
 BD3  C18   C  CR5   0   0.191  -0.5611   1.8525  -0.6051
 BD3  C23   C  CH2   0  -0.310  -6.5267  -0.3388   0.5838
 BD3  C24   C  C1    0  -0.054  -6.8500   1.0939   0.2705
 BD3  C32   C  CH3   0  -0.631   3.0276   2.7803   1.6201
 BD3  C33   C  CH3   0  -0.632   3.2609   4.4565  -0.2201
 BD3  C34   C  CH3   0  -0.627   3.7569   2.0505  -0.6587
 BD3  N25   N  N     0  -0.512  -7.9228   1.4071  -0.3145
 BD3  C20   C  C     0   0.600  -4.1060  -0.5895   0.8926
 BD3  O21   O  O     0  -0.432  -4.1137  -0.2041   2.0510
 BD3  N16   N  NH1   0  -0.627  -1.8490   0.0644   0.2643
 BD3  C29   C  CR15  0  -0.473   0.6588   1.6139  -0.0048
 BD3  C28   C  CR5   0   0.254   1.4252   2.7607  -0.2713
 BD3  N27   N  N     0  -0.324   0.7126   3.6256  -0.9759
 BD3  N26   N  NR5   0  -0.239  -0.4754   3.0711  -1.1776
 BD3  C14   C  CH2   0  -0.645  -2.2295  -2.2514   0.9317
 BD3  O11   O  O     0  -0.488   3.8911  -2.4020   0.2139
 BD3  C10   C  CR5   0   0.410   4.7676  -1.6847   0.9347
 BD3  N9    N  N     0  -0.324   4.1729  -0.9241   1.7852
 BD3  N8    N  N     0  -0.206   2.8407  -1.1323   1.6317
 BD3  H2    H  HCR6  0   0.241  -1.8740  -3.8702  -1.2331
 BD3  H3    H  HCR6  0   0.229   0.2995  -1.6287   1.6909
 BD3  H4    H  HCR6  0   0.265   0.2389  -4.4834  -2.3293
 BD3  H6    H  HCR6  0   0.262   2.3810  -3.6437  -1.4733
 BD3  H12   H  H     0   0.260   6.4809  -2.5240  -0.1010
 BD3  HN13  H  H     0   0.365   6.7157  -0.5937   2.0277
 BD3  H15   H  HCH1  0   0.305  -2.9718  -1.2670  -0.8262
 BD3  HN22  H  HNH1  0   0.398  -5.0939  -0.9195  -0.8454
 BD3  H23   H  HCH2  0   0.194  -7.2587  -0.9925   0.1117
 BD3  H23A  H  HCH2  0   0.290  -6.5848  -0.4977   1.6617
 BD3  H24   H  H     0   0.173  -6.0988   1.8208   0.5913
 BD3  H30   H  HCH3  0   0.270  -2.4105   3.8585  -1.3659
 BD3  H30A  H  HCH3  0   0.279  -1.0986   4.7971  -2.0939
 BD3  H30B  H  HCH3  0   0.271  -1.6793   3.3174  -2.8815
 BD3  H32   H  HCH3  0   0.188   4.0620   2.9607   1.9191
 BD3  H32A  H  HCH3  0   0.234   2.3894   3.4455   2.2038
 BD3  H32B  H  HCH3  0   0.248   2.7853   1.7530   1.8957
 BD3  H33   H  HCH3  0   0.253   3.1767   4.6601  -1.2878
 BD3  H33A  H  HCH3  0   0.235   2.6461   5.1861   0.3083
 BD3  H33B  H  HCH3  0   0.163   4.2993   4.6231   0.0699
 BD3  H34   H  HCH3  0   0.247   3.5109   1.0129  -0.4314
 BD3  H34A  H  HCH3  0   0.176   3.6545   2.1895  -1.7362
 BD3  H34B  H  HCH3  0   0.216   4.8052   2.2056  -0.3969
 BD3  HN25  H  H     0   0.368  -7.9846   2.4146  -0.4300
 BD3  HN16  H  HNH1  0   0.424  -1.2728   0.1656   1.0840
 BD3  H29   H  HCR5  0   0.252   0.9709   0.7232   0.5187
 BD3  H14   H  HCH2  0   0.279  -2.9721  -3.0496   0.8791
 BD3  H14A  H  HCH2  0   0.303  -2.0788  -2.0280   1.9902
 BD3  C12   C  C1    0  -0.064   6.2019  -1.8286   0.6882
 BD3  C17   C  C     0   0.541  -1.7435   0.9762  -0.7240
 BD3  N22   N  NH1   0  -0.622  -5.2027  -0.6985   0.1309
 BD3  C30   C  CH3   0  -0.518  -1.4806   3.7953  -1.9257
 BD3  C31   C  CT    0  -0.106   2.8573   3.0219   0.1164
 BD3  O19   O  O     0  -0.472  -2.5287   1.0475  -1.6537

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
 BD3  C2   C1    aromatic  1.393  0.020  1.393
 BD3  C1   C14   single    1.502  0.020  1.502
 BD3  C1   C3    aromatic  1.386  0.020  1.386
 BD3  C4   C2    aromatic  1.387  0.020  1.387
 BD3  C2   H2    single    0.930  0.020  1.080
 BD3  C5   C3    aromatic  1.394  0.020  1.394
 BD3  C3   H3    single    0.930  0.020  1.080
 BD3  C4   C6    aromatic  1.386  0.020  1.386
 BD3  C4   H4    single    0.930  0.020  1.080
 BD3  C6   C5    aromatic  1.393  0.020  1.393
 BD3  C5   C7    single    1.450  0.020  1.450
 BD3  C6   H6    single    0.930  0.020  1.080
 BD3  O11  C7    aromatic  1.338  0.020  1.338
 BD3  C7   N8    aromatic  1.295  0.020  1.295
 BD3  C12  N13   double    1.262  0.020  1.262
 BD3  C12  C10   single    1.462  0.020  1.462
 BD3  C12  H12   single    0.930  0.020  1.080
 BD3  N13  HN13  single    0.890  0.020  1.040
 BD3  C15  N16   single    1.440  0.020  1.440
 BD3  C15  C14   single    1.535  0.020  1.535
 BD3  C15  C20   single    1.528  0.020  1.528
 BD3  C15  H15   single    0.970  0.020  1.090
 BD3  O19  C17   double    1.219  0.020  1.219
 BD3  C17  C18   single    1.477  0.020  1.477
 BD3  C17  N16   single    1.349  0.020  1.349
 BD3  N26  C18   aromatic  1.349  0.020  1.349
 BD3  C18  C29   aromatic  1.380  0.020  1.380
 BD3  N22  C20   single    1.340  0.020  1.340
 BD3  N22  C23   single    1.445  0.020  1.445
 BD3  N22  HN22  single    0.860  0.020  1.020
 BD3  C23  C24   single    1.502  0.020  1.502
 BD3  C23  H23   single    0.970  0.020  1.090
 BD3  C23  H23A  single    0.970  0.020  1.090
 BD3  C24  N25   double    1.261  0.020  1.261
 BD3  C24  H24   single    0.930  0.020  1.080
 BD3  C30  N26   single    1.447  0.020  1.447
 BD3  C30  H30   single    0.970  0.020  1.090
 BD3  C30  H30A  single    0.970  0.020  1.090
 BD3  C30  H30B  single    0.970  0.020  1.090
 BD3  C28  C31   single    1.506  0.020  1.506
 BD3  C33  C31   single    1.528  0.020  1.528
 BD3  C31  C34   single    1.534  0.020  1.534
 BD3  C31  C32   single    1.532  0.020  1.532
 BD3  C32  H32   single    0.970  0.020  1.090
 BD3  C32  H32A  single    0.970  0.020  1.090
 BD3  C32  H32B  single    0.970  0.020  1.090
 BD3  C33  H33   single    0.970  0.020  1.090
 BD3  C33  H33A  single    0.970  0.020  1.090
 BD3  C33  H33B  single    0.970  0.020  1.090
 BD3  C34  H34   single    0.970  0.020  1.090
 BD3  C34  H34A  single    0.970  0.020  1.090
 BD3  C34  H34B  single    0.970  0.020  1.090
 BD3  N25  HN25  single    0.890  0.020  1.040
 BD3  C20  O21   double    1.221  0.020  1.221
 BD3  N16  HN16  single    0.860  0.020  1.020
 BD3  C28  C29   aromatic  1.405  0.020  1.405
 BD3  C29  H29   single    0.930  0.020  1.080
 BD3  N27  C28   aromatic  1.324  0.020  1.324
 BD3  N26  N27   aromatic  1.326  0.020  1.326
 BD3  C14  H14   single    0.970  0.020  1.090
 BD3  C14  H14A  single    0.970  0.020  1.090
 BD3  O11  C10   aromatic  1.343  0.020  1.343
 BD3  C10  N9    aromatic  1.287  0.020  1.287
 BD3  N8   N9    aromatic  1.357  0.020  1.357

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
 BD3  C14   C1   C3    120.40  3.000
 BD3  C3    C1   C2    118.61  3.000
 BD3  C14   C1   C2    120.92  3.000
 BD3  H2    C2   C4    119.41  3.000
 BD3  H2    C2   C1    119.81  3.000
 BD3  C4    C2   C1    120.77  3.000
 BD3  H3    C3   C5    119.12  3.000
 BD3  H3    C3   C1    119.97  3.000
 BD3  C5    C3   C1    120.90  3.000
 BD3  H4    C4   C6    119.62  3.000
 BD3  H4    C4   C2    119.92  3.000
 BD3  C6    C4   C2    120.46  3.000
 BD3  C7    C5   C6    121.70  3.000
 BD3  C7    C5   C3    118.32  3.000
 BD3  C6    C5   C3    119.97  3.000
 BD3  H6    C6   C5    121.09  3.000
 BD3  H6    C6   C4    119.64  3.000
 BD3  C5    C6   C4    119.27  3.000
 BD3  N8    C7   O11   111.29  3.000
 BD3  N8    C7   C5    127.87  3.000
 BD3  O11   C7   C5    120.83  3.000
 BD3  HN13  N13  C12   111.75  3.000
 BD3  H15   C15  C14   108.44  3.000
 BD3  H15   C15  N16   107.70  3.000
 BD3  C14   C15  N16   110.15  3.000
 BD3  H15   C15  C20   110.59  3.000
 BD3  C14   C15  C20   109.87  3.000
 BD3  N16   C15  C20   110.06  3.000
 BD3  N26   C18  C29   106.53  3.000
 BD3  C29   C18  C17   129.81  3.000
 BD3  N26   C18  C17   123.56  3.000
 BD3  H23A  C23  H23   107.76  3.000
 BD3  H23A  C23  C24   109.49  3.000
 BD3  H23   C23  C24   109.73  3.000
 BD3  H23A  C23  N22   108.79  3.000
 BD3  H23   C23  N22   109.31  3.000
 BD3  C24   C23  N22   111.68  3.000
 BD3  H24   C24  N25   123.73  3.000
 BD3  H24   C24  C23   115.15  3.000
 BD3  N25   C24  C23   121.11  3.000
 BD3  H32B  C32  H32A  108.00  3.000
 BD3  H32B  C32  H32   107.27  3.000
 BD3  H32A  C32  H32   107.87  3.000
 BD3  H32B  C32  C31   111.82  3.000
 BD3  H32A  C32  C31   111.34  3.000
 BD3  H32   C32  C31   110.37  3.000
 BD3  H33B  C33  H33A  107.80  3.000
 BD3  H33B  C33  H33   107.78  3.000
 BD3  H33A  C33  H33   107.82  3.000
 BD3  H33B  C33  C31   109.65  3.000
 BD3  H33A  C33  C31   111.87  3.000
 BD3  H33   C33  C31   111.75  3.000
 BD3  H34B  C34  H34A  107.99  3.000
 BD3  H34B  C34  H34   107.57  3.000
 BD3  H34A  C34  H34   107.81  3.000
 BD3  H34B  C34  C31   110.61  3.000
 BD3  H34A  C34  C31   111.30  3.000
 BD3  H34   C34  C31   111.41  3.000
 BD3  HN25  N25  C24   110.53  3.000
 BD3  O21   C20  N22   124.05  3.000
 BD3  O21   C20  C15   120.63  3.000
 BD3  N22   C20  C15   115.30  3.000
 BD3  HN16  N16  C17   118.93  3.000
 BD3  HN16  N16  C15   118.50  3.000
 BD3  C17   N16  C15   122.51  3.000
 BD3  H29   C29  C28   127.44  3.000
 BD3  H29   C29  C18   127.52  3.000
 BD3  C28   C29  C18   104.98  3.000
 BD3  N27   C28  C29   109.91  3.000
 BD3  N27   C28  C31   122.38  3.000
 BD3  C29   C28  C31   127.69  3.000
 BD3  N26   N27  C28   106.86  3.000
 BD3  N27   N26  C30   119.44  3.000
 BD3  N27   N26  C18   111.71  3.000
 BD3  C30   N26  C18   128.84  3.000
 BD3  H14A  C14  H14   106.87  3.000
 BD3  H14A  C14  C15   109.53  3.000
 BD3  H14   C14  C15   108.26  3.000
 BD3  H14A  C14  C1    110.49  3.000
 BD3  H14   C14  C1    110.59  3.000
 BD3  C15   C14  C1    111.00  3.000
 BD3  C10   O11  C7    103.42  3.000
 BD3  N9    C10  O11   111.65  3.000
 BD3  N9    C10  C12   128.53  3.000
 BD3  O11   C10  C12   119.82  3.000
 BD3  N8    N9   C10   106.76  3.000
 BD3  N9    N8   C7    106.87  3.000
 BD3  H12   C12  C10   115.89  3.000
 BD3  H12   C12  N13   119.38  3.000
 BD3  C10   C12  N13   124.74  3.000
 BD3  O19   C17  N16   123.23  3.000
 BD3  N16   C17  C18   113.88  3.000
 BD3  O19   C17  C18   122.86  3.000
 BD3  HN22  N22  C20   118.73  3.000
 BD3  HN22  N22  C23   117.23  3.000
 BD3  C20   N22  C23   123.49  3.000
 BD3  H30B  C30  H30A  109.51  3.000
 BD3  H30B  C30  H30   108.78  3.000
 BD3  H30A  C30  H30   109.10  3.000
 BD3  H30B  C30  N26   111.19  3.000
 BD3  H30A  C30  N26   107.31  3.000
 BD3  H30   C30  N26   110.91  3.000
 BD3  C28   C31  C34   108.52  3.000
 BD3  C34   C31  C33   109.17  3.000
 BD3  C28   C31  C33   110.93  3.000
 BD3  C34   C31  C32   109.32  3.000
 BD3  C33   C31  C32   109.56  3.000
 BD3  C28   C31  C32   109.32  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
 BD3  CONST_01  C6    C4   C2   C1      0.00   0.0  0
 BD3  CONST_02  C6    C5   C3   C1      0.00   0.0  0
 BD3  CONST_03  C7    C5   C3   C1    180.00   0.0  0
 BD3  CONST_04  C5    C3   C1   C2      0.00   0.0  0
 BD3  CONST_05  C5    C6   C4   C2      0.00   0.0  0
 BD3  CONST_06  C4    C2   C1   C3      0.00   0.0  0
 BD3  CONST_07  C4    C6   C5   C3      0.00   0.0  0
 BD3  CONST_08  O11   C7   C5   C3    180.00   0.0  0
 BD3  CONST_09  N8    C7   C5   C3      0.00   0.0  0
 BD3  CONST_10  C7    C5   C6   C4    180.00   0.0  0
 BD3  CONST_11  C10   O11  C7   C5    180.00   0.0  0
 BD3  CONST_12  N9    N8   C7   C5    180.00   0.0  0
 BD3  CONST_13  O11   C7   C5   C6      0.00   0.0  0
 BD3  CONST_14  N8    C7   C5   C6    180.00   0.0  0
 BD3  CONST_15  N9    C10  O11  C7      0.00   0.0  0
 BD3  CONST_16  C10   N9   N8   C7      0.00   0.0  0
 BD3  CONST_17  C28   N27  N26  C18     0.00   0.0  0
 BD3  CONST_18  N27   C28  C29  C18     0.00   0.0  0
 BD3  CONST_19  N27   N26  C18  C29     0.00   0.0  0
 BD3  CONST_20  N26   N27  C28  C29     0.00   0.0  0
 BD3  CONST_21  N26   C18  C29  C28     0.00   0.0  0
 BD3  CONST_22  N9    N8   C7   O11     0.00   0.0  0
 BD3  CONST_23  N8    N9   C10  O11     0.00   0.0  0
 BD3  CONST_24  N8    C7   O11  C10     0.00   0.0  0
 BD3  CONST_25  C14   C1   C2   C4    180.00   0.0  0
 BD3  CONST_26  C14   C1   C3   C5    180.00   0.0  0
 BD3  CONST_27  C12   C10  O11  C7    180.00   0.0  0
 BD3  CONST_28  N8    N9   C10  C12   180.00   0.0  0
 BD3  CONST_29  N27   N26  C18  C17   180.00   0.0  0
 BD3  CONST_30  C28   C29  C18  C17   180.00   0.0  0
 BD3  CONST_31  C31   C28  C29  C18   180.00   0.0  0
 BD3  CONST_32  C29   C18  N26  C30   180.00   0.0  0
 BD3  CONST_33  C28   N27  N26  C30   180.00   0.0  0
 BD3  CONST_34  N26   N27  C28  C31   180.00   0.0  0
 BD3  CONST_35  H4    C4   C2   C1    180.00   0.0  0
 BD3  CONST_36  H3    C3   C1   C2    180.00   0.0  0
 BD3  CONST_37  H6    C6   C4   C2    180.00   0.0  0
 BD3  CONST_38  H2    C2   C1   C3    180.00   0.0  0
 BD3  CONST_39  H29   C29  C28  N27   180.00   0.0  0
 BD3  CONST_40  C18   C17  N16  C15   180.00   0.0  0
 BD3  CONST_41  HN16  N16  C17  C18     0.00   0.0  0
 BD3  CONST_42  O19   C17  N16  C15     0.00   0.0  0
 BD3  CONST_43  C23   N22  C20  C15   180.00   0.0  0
 BD3  CONST_44  O21   C20  N22  C23     0.00   0.0  0
 BD3  CONST_45  HN22  N22  C20  C15     0.00   0.0  0
 BD3  Var_01    C15   C14  C1   C2    -83.62  30.0  2
 BD3  Var_02    O11   C10  C12  N13  -179.41  30.0  2
 BD3  Var_03    C29   C28  C31  C32   -52.33  30.0  3
 BD3  Var_04    N26   C18  C17  N16  -157.26  30.0  2
 BD3  Var_05    H30   C30  N26  C18    52.37  30.0  2
 BD3  Var_06    H33   C33  C31  C28   -60.63  30.0  3
 BD3  Var_07    H34   C34  C31  C28   -59.98  30.0  3
 BD3  Var_08    H32   C32  C31  C28   179.75  30.0  3
 BD3  Var_09    N25   C24  C23  N22   129.39  30.0  3
 BD3  Var_10    C20   N22  C23  C24    90.99  30.0  2

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
 BD3  chir_01  C15  N16  C14  C20  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
 BD3  plan-1  C18   0.020
 BD3  plan-1  C29   0.020
 BD3  plan-1  C28   0.020
 BD3  plan-1  N27   0.020
 BD3  plan-1  N26   0.020
 BD3  plan-1  H29   0.020
 BD3  plan-1  C17   0.020
 BD3  plan-1  C30   0.020
 BD3  plan-1  C31   0.020
 BD3  plan-2  C23   0.020
 BD3  plan-2  C24   0.020
 BD3  plan-2  N25   0.020
 BD3  plan-2  H24   0.020
 BD3  plan-2  HN25  0.020
 BD3  plan-3  C5    0.020
 BD3  plan-3  C7    0.020
 BD3  plan-3  O11   0.020
 BD3  plan-3  C10   0.020
 BD3  plan-3  N9    0.020
 BD3  plan-3  N8    0.020
 BD3  plan-3  C12   0.020
 BD3  plan-4  C1    0.020
 BD3  plan-4  C2    0.020
 BD3  plan-4  C3    0.020
 BD3  plan-4  C4    0.020
 BD3  plan-4  C5    0.020
 BD3  plan-4  C6    0.020
 BD3  plan-4  C7    0.020
 BD3  plan-4  C14   0.020
 BD3  plan-4  H2    0.020
 BD3  plan-4  H3    0.020
 BD3  plan-4  H4    0.020
 BD3  plan-4  H6    0.020
 BD3  plan-5  C15   0.020
 BD3  plan-5  C23   0.020
 BD3  plan-5  C20   0.020
 BD3  plan-5  O21   0.020
 BD3  plan-5  HN22  0.020
 BD3  plan-5  N22   0.020
 BD3  plan-6  C15   0.020
 BD3  plan-6  C18   0.020
 BD3  plan-6  N16   0.020
 BD3  plan-6  HN16  0.020
 BD3  plan-6  C17   0.020
 BD3  plan-6  O19   0.020
 BD3  plan-7  N13   0.020
 BD3  plan-7  C10   0.020
 BD3  plan-7  H12   0.020
 BD3  plan-7  HN13  0.020
 BD3  plan-7  C12   0.020

