# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 18:21:56 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: 3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC[C@H]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56
#
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
 BI4  BI4  3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione  ligand  59  33  .  2021-08-06  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BI4
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
 BI4  O32   O  O     0  -0.393  -5.0817   1.0570  -0.1084
 BI4  C18   C  CR5   0   0.551  -4.3079   0.1573   0.1018
 BI4  C17   C  CR5   0  -0.098  -2.8173   0.1843  -0.0177
 BI4  C16   C  CR5   0  -0.054  -2.0967   1.3643  -0.4411
 BI4  C15   C  CR56  0   0.044  -2.2587   2.7272  -0.0096
 BI4  C14   C  CR16  0  -0.383  -3.0817   3.3756   0.9190
 BI4  C13   C  CR16  0  -0.264  -2.9348   4.7354   1.1080
 BI4  C12   C  CR16  0  -0.285  -1.9794   5.4733   0.3897
 BI4  C10   C  CR56  0   0.352  -1.2956   3.4874  -0.7071
 BI4  C11   C  CR16  0  -0.301  -1.1461   4.8603  -0.5245
 BI4  N9    N  NR15  0  -0.676  -0.6002   2.6298  -1.5145
 BI4  C8    C  CR15  0  -0.054  -1.0683   1.3707  -1.3529
 BI4  N19   N  NR15  0  -0.738  -4.6470  -1.1251   0.4677
 BI4  C20   C  CR5   0   0.551  -3.5313  -1.9209   0.5831
 BI4  O33   O  O     0  -0.397  -3.5230  -3.0779   0.9221
 BI4  C21   C  CR5   0  -0.101  -2.3581  -1.0581   0.2447
 BI4  C22   C  CR5   0  -0.045  -0.9978  -1.5439   0.2989
 BI4  C7    C  CR15  0  -0.056   0.0572  -0.8617   0.8536
 BI4  C23   C  CR56  0   0.043  -0.4506  -2.7655  -0.2245
 BI4  C5    C  CR56  0   0.371   0.9323  -2.7362   0.0551
 BI4  C4    C  CR16  0  -0.305   1.7965  -3.7570  -0.3367
 BI4  C3    C  CR16  0  -0.283   1.2519  -4.8219  -1.0271
 BI4  C2    C  CR16  0  -0.264  -0.1191  -4.8669  -1.3254
 BI4  C1    C  CR16  0  -0.394  -0.9718  -3.8539  -0.9334
 BI4  N6    N  NR5   0  -0.521   1.2046  -1.5723   0.7279
 BI4  C24   C  CH2   0  -0.323   2.5214  -1.1044   1.1051
 BI4  C25   C  CH2   0  -0.466   3.2392  -0.4197  -0.0527
 BI4  C26   C  CH1   0  -0.027   4.6469   0.0070   0.3329
 BI4  C27   C  CH2   0  -0.465   4.6893   1.0479   1.4564
 BI4  C28   C  CH2   0  -0.463   5.9670   1.8636   1.1850
 BI4  C29   C  CH2   0  -0.276   6.5068   1.2919  -0.1275
 BI4  N30   N  NT    0  -0.427   5.3524   0.6713  -0.7533
 BI4  C31   C  CH3   0  -0.530   5.7117  -0.1877  -1.8550
 BI4  H14   H  HCR6  0   0.240  -3.8213   2.8256   1.4844
 BI4  H13   H  HCR6  0   0.249  -3.5664   5.2466   1.8231
 BI4  H12   H  HCR6  0   0.253  -1.8908   6.5381   0.5609
 BI4  H11   H  HCR6  0   0.263  -0.4008   5.4226  -1.0725
 BI4  HN9   H  HNR5  0   0.417   0.1405   2.8890  -2.1456
 BI4  H8    H  HCR5  0   0.291  -0.6453   0.5490  -1.9083
 BI4  H19   H  HNR5  0   0.423  -5.5924  -1.4408   0.6293
 BI4  H7    H  HCR5  0   0.293   0.0580   0.0968   1.3500
 BI4  H4    H  HCR6  0   0.264   2.8564  -3.7195  -0.1180
 BI4  H3    H  HCR6  0   0.253   1.8941  -5.6311  -1.3495
 BI4  H2    H  HCR6  0   0.250  -0.5129  -5.7130  -1.8734
 BI4  H1    H  HCR6  0   0.241  -2.0233  -3.9060  -1.1809
 BI4  H241  H  HCH2  0   0.265   3.0997  -1.9566   1.4675
 BI4  H242  H  HCH2  0   0.277   2.4016  -0.4247   1.9489
 BI4  H251  H  HCH2  0   0.232   2.6695   0.4585  -0.3729
 BI4  H252  H  HCH2  0   0.246   3.2697  -1.1088  -0.9008
 BI4  H26   H  HCH1  0   0.195   5.2065  -0.8924   0.6570
 BI4  H271  H  HCH2  0   0.239   4.6905   0.5790   2.4403
 BI4  H272  H  HCH2  0   0.232   3.8045   1.6868   1.4035
 BI4  H281  H  HCH2  0   0.234   6.6989   1.7667   1.9857
 BI4  H282  H  HCH2  0   0.236   5.7362   2.9244   1.0885
 BI4  H291  H  HCH2  0   0.189   7.2972   0.5499   0.0774
 BI4  H292  H  HCH2  0   0.231   6.9426   2.0504  -0.7814
 BI4  H311  H  HCH3  0   0.191   6.3345  -1.0427  -1.5462
 BI4  H312  H  HCH3  0   0.234   4.8255  -0.5824  -2.3526
 BI4  H313  H  HCH3  0   0.235   6.2731   0.3796  -2.5986

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
 BI4  O32  C18   double    1.205  0.020  1.205
 BI4  C18  C17   single    1.496  0.020  1.496
 BI4  C18  N19   single    1.376  0.020  1.376
 BI4  C17  C16   single    1.446  0.020  1.446
 BI4  C17  C21   double    1.350  0.020  1.350
 BI4  C16  C15   aromatic  1.439  0.020  1.439
 BI4  C16  C8    aromatic  1.374  0.020  1.374
 BI4  C15  C14   aromatic  1.400  0.020  1.400
 BI4  C15  C10   aromatic  1.411  0.020  1.411
 BI4  C14  C13   aromatic  1.381  0.020  1.381
 BI4  C14  H14   single    0.930  0.020  1.080
 BI4  C13  C12   aromatic  1.405  0.020  1.405
 BI4  C13  H13   single    0.930  0.020  1.080
 BI4  C12  C11   aromatic  1.381  0.020  1.381
 BI4  C12  H12   single    0.930  0.020  1.080
 BI4  C10  C11   aromatic  1.393  0.020  1.393
 BI4  C10  N9    aromatic  1.368  0.020  1.368
 BI4  C11  H11   single    0.930  0.020  1.080
 BI4  N9   C8    aromatic  1.353  0.020  1.353
 BI4  N9   HN9   single    0.860  0.020  1.020
 BI4  C8   H8    single    0.930  0.020  1.080
 BI4  N19  C20   single    1.375  0.020  1.375
 BI4  N19  H19   single    0.860  0.020  1.020
 BI4  C20  O33   double    1.206  0.020  1.206
 BI4  C20  C21   single    1.495  0.020  1.495
 BI4  C21  C22   single    1.445  0.020  1.445
 BI4  C22  C7    aromatic  1.373  0.020  1.373
 BI4  C22  C23   aromatic  1.437  0.020  1.437
 BI4  C7   N6    aromatic  1.355  0.020  1.355
 BI4  C7   H7    single    0.930  0.020  1.080
 BI4  C23  C5    aromatic  1.411  0.020  1.411
 BI4  C23  C1    aromatic  1.400  0.020  1.400
 BI4  C5   C4    aromatic  1.394  0.020  1.394
 BI4  C5   N6    aromatic  1.372  0.020  1.372
 BI4  C4   C3    aromatic  1.381  0.020  1.381
 BI4  C4   H4    single    0.930  0.020  1.080
 BI4  C3   C2    aromatic  1.404  0.020  1.404
 BI4  C3   H3    single    0.930  0.020  1.080
 BI4  C2   C1    aromatic  1.381  0.020  1.381
 BI4  C2   H2    single    0.930  0.020  1.080
 BI4  C1   H1    single    0.930  0.020  1.080
 BI4  N6   C24   single    1.447  0.020  1.447
 BI4  C24  C25   single    1.525  0.020  1.525
 BI4  C24  H241  single    0.970  0.020  1.090
 BI4  C24  H242  single    0.970  0.020  1.090
 BI4  C25  C26   single    1.521  0.020  1.521
 BI4  C25  H251  single    0.970  0.020  1.090
 BI4  C25  H252  single    0.970  0.020  1.090
 BI4  C26  C27   single    1.532  0.020  1.532
 BI4  C26  N30   single    1.456  0.020  1.456
 BI4  C26  H26   single    0.970  0.020  1.090
 BI4  C27  C28   single    1.540  0.020  1.540
 BI4  C27  H271  single    0.970  0.020  1.090
 BI4  C27  H272  single    0.970  0.020  1.090
 BI4  C28  C29   single    1.530  0.020  1.530
 BI4  C28  H281  single    0.970  0.020  1.090
 BI4  C28  H282  single    0.970  0.020  1.090
 BI4  C29  N30   single    1.452  0.020  1.452
 BI4  C29  H291  single    0.970  0.020  1.090
 BI4  C29  H292  single    0.970  0.020  1.090
 BI4  N30  C31   single    1.442  0.020  1.442
 BI4  C31  H311  single    0.970  0.020  1.090
 BI4  C31  H312  single    0.970  0.020  1.090
 BI4  C31  H313  single    0.970  0.020  1.090

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
 BI4  N19   C18  C17   106.48  3.000
 BI4  N19   C18  O32   125.73  3.000
 BI4  C17   C18  O32   127.76  3.000
 BI4  C21   C17  C16   129.66  3.000
 BI4  C21   C17  C18   107.87  3.000
 BI4  C16   C17  C18   122.33  3.000
 BI4  C8    C16  C15   106.19  3.000
 BI4  C8    C16  C17   124.81  3.000
 BI4  C15   C16  C17   128.99  3.000
 BI4  C10   C15  C14   118.65  3.000
 BI4  C10   C15  C16   106.57  3.000
 BI4  C14   C15  C16   134.73  3.000
 BI4  H14   C14  C13   120.15  3.000
 BI4  H14   C14  C15   120.89  3.000
 BI4  C13   C14  C15   118.97  3.000
 BI4  H13   C13  C12   119.12  3.000
 BI4  H13   C13  C14   119.57  3.000
 BI4  C12   C13  C14   121.31  3.000
 BI4  H12   C12  C11   119.49  3.000
 BI4  H12   C12  C13   119.45  3.000
 BI4  C11   C12  C13   121.06  3.000
 BI4  N9    C10  C11   129.84  3.000
 BI4  N9    C10  C15   107.52  3.000
 BI4  C11   C10  C15   122.64  3.000
 BI4  H11   C11  C10   121.30  3.000
 BI4  H11   C11  C12   121.35  3.000
 BI4  C10   C11  C12   117.35  3.000
 BI4  HN9   N9   C8    124.67  3.000
 BI4  HN9   N9   C10   125.63  3.000
 BI4  C8    N9   C10   109.70  3.000
 BI4  H8    C8   N9    120.79  3.000
 BI4  H8    C8   C16   129.18  3.000
 BI4  N9    C8   C16   110.03  3.000
 BI4  H19   N19  C20   124.42  3.000
 BI4  H19   N19  C18   124.38  3.000
 BI4  C20   N19  C18   111.20  3.000
 BI4  C21   C20  O33   127.74  3.000
 BI4  C21   C20  N19   106.48  3.000
 BI4  O33   C20  N19   125.76  3.000
 BI4  C22   C21  C20   122.42  3.000
 BI4  C22   C21  C17   129.54  3.000
 BI4  C20   C21  C17   107.94  3.000
 BI4  C23   C22  C7    106.07  3.000
 BI4  C23   C22  C21   129.07  3.000
 BI4  C7    C22  C21   124.83  3.000
 BI4  H7    C7   N6    120.50  3.000
 BI4  H7    C7   C22   128.86  3.000
 BI4  N6    C7   C22   110.63  3.000
 BI4  C1    C23  C5    118.78  3.000
 BI4  C1    C23  C22   134.72  3.000
 BI4  C5    C23  C22   106.46  3.000
 BI4  N6    C5   C4    129.51  3.000
 BI4  N6    C5   C23   108.02  3.000
 BI4  C4    C5   C23   122.47  3.000
 BI4  H4    C4   C3    120.91  3.000
 BI4  H4    C4   C5    121.65  3.000
 BI4  C3    C4   C5    117.44  3.000
 BI4  H3    C3   C2    119.49  3.000
 BI4  H3    C3   C4    119.44  3.000
 BI4  C2    C3   C4    121.07  3.000
 BI4  H2    C2   C1    119.51  3.000
 BI4  H2    C2   C3    119.21  3.000
 BI4  C1    C2   C3    121.28  3.000
 BI4  H1    C1   C2    120.00  3.000
 BI4  H1    C1   C23   121.03  3.000
 BI4  C2    C1   C23   118.97  3.000
 BI4  C24   N6   C5    125.64  3.000
 BI4  C24   N6   C7    125.20  3.000
 BI4  C5    N6   C7    108.80  3.000
 BI4  H242  C24  H241  106.73  3.000
 BI4  H242  C24  C25   111.07  3.000
 BI4  H241  C24  C25   110.68  3.000
 BI4  H242  C24  N6    107.66  3.000
 BI4  H241  C24  N6    108.43  3.000
 BI4  C25   C24  N6    112.06  3.000
 BI4  H252  C25  H251  107.06  3.000
 BI4  H252  C25  C26   110.36  3.000
 BI4  H251  C25  C26   109.32  3.000
 BI4  H252  C25  C24   108.61  3.000
 BI4  H251  C25  C24   109.71  3.000
 BI4  C26   C25  C24   111.67  3.000
 BI4  H26   C26  N30   110.12  3.000
 BI4  H26   C26  C27   108.85  3.000
 BI4  N30   C26  C27   102.93  3.000
 BI4  H26   C26  C25   108.30  3.000
 BI4  N30   C26  C25   112.80  3.000
 BI4  C27   C26  C25   113.71  3.000
 BI4  H272  C27  H271  107.23  3.000
 BI4  H272  C27  C28   110.70  3.000
 BI4  H271  C27  C28   112.71  3.000
 BI4  H272  C27  C26   109.84  3.000
 BI4  H271  C27  C26   111.70  3.000
 BI4  C28   C27  C26   104.69  3.000
 BI4  H282  C28  H281  107.09  3.000
 BI4  H282  C28  C29   111.25  3.000
 BI4  H281  C28  C29   111.12  3.000
 BI4  H282  C28  C27   110.82  3.000
 BI4  H281  C28  C27   112.39  3.000
 BI4  C29   C28  C27   104.24  3.000
 BI4  H292  C29  H291  107.00  3.000
 BI4  H292  C29  N30   110.85  3.000
 BI4  H291  C29  N30   111.23  3.000
 BI4  H292  C29  C28   113.26  3.000
 BI4  H291  C29  C28   110.17  3.000
 BI4  N30   C29  C28   104.41  3.000
 BI4  C31   N30  C29   112.68  3.000
 BI4  C31   N30  C26   114.77  3.000
 BI4  C29   N30  C26   104.99  3.000
 BI4  H313  C31  H312  107.19  3.000
 BI4  H313  C31  H311  107.68  3.000
 BI4  H312  C31  H311  107.84  3.000
 BI4  H313  C31  N30   109.82  3.000
 BI4  H312  C31  N30   111.20  3.000
 BI4  H311  C31  N30   112.88  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
 BI4  CONST_01  C13   C14  C15  C16   180.00   0.0  0
 BI4  CONST_02  C11   C10  C15  C16   180.00   0.0  0
 BI4  CONST_03  N9    C10  C15  C16     0.00   0.0  0
 BI4  CONST_04  C10   N9   C8   C16     0.00   0.0  0
 BI4  CONST_05  N9    C8   C16  C15     0.00   0.0  0
 BI4  CONST_06  C12   C13  C14  C15     0.00   0.0  0
 BI4  CONST_07  C12   C11  C10  C15     0.00   0.0  0
 BI4  CONST_08  C8    N9   C10  C15     0.00   0.0  0
 BI4  CONST_09  C8    C16  C15  C14   180.00   0.0  0
 BI4  CONST_10  C11   C10  C15  C14     0.00   0.0  0
 BI4  CONST_11  N9    C10  C15  C14   180.00   0.0  0
 BI4  CONST_12  C11   C12  C13  C14     0.00   0.0  0
 BI4  CONST_13  C10   C15  C14  C13     0.00   0.0  0
 BI4  CONST_14  C10   C11  C12  C13     0.00   0.0  0
 BI4  CONST_15  N9    C10  C11  C12   180.00   0.0  0
 BI4  CONST_16  C8    C16  C15  C10     0.00   0.0  0
 BI4  CONST_17  C8    N9   C10  C11   180.00   0.0  0
 BI4  CONST_18  C5    N6   C7   C22     0.00   0.0  0
 BI4  CONST_19  C4    C5   C23  C22   180.00   0.0  0
 BI4  CONST_20  N6    C5   C23  C22     0.00   0.0  0
 BI4  CONST_21  C2    C1   C23  C22   180.00   0.0  0
 BI4  CONST_22  C5    C23  C22  C7      0.00   0.0  0
 BI4  CONST_23  C1    C23  C22  C7    180.00   0.0  0
 BI4  CONST_24  C23   C5   N6   C7      0.00   0.0  0
 BI4  CONST_25  C4    C5   N6   C7    180.00   0.0  0
 BI4  CONST_26  N6    C7   C22  C23     0.00   0.0  0
 BI4  CONST_27  C3    C4   C5   C23     0.00   0.0  0
 BI4  CONST_28  C3    C2   C1   C23     0.00   0.0  0
 BI4  CONST_29  C2    C1   C23  C5      0.00   0.0  0
 BI4  CONST_30  C2    C3   C4   C5      0.00   0.0  0
 BI4  CONST_31  C1    C23  C5   C4      0.00   0.0  0
 BI4  CONST_32  C1    C2   C3   C4      0.00   0.0  0
 BI4  CONST_33  N6    C5   C4   C3    180.00   0.0  0
 BI4  CONST_34  N6    C5   C23  C1    180.00   0.0  0
 BI4  CONST_35  C14   C15  C16  C17     0.00   0.0  0
 BI4  CONST_36  C10   C15  C16  C17   180.00   0.0  0
 BI4  CONST_37  N9    C8   C16  C17   180.00   0.0  0
 BI4  CONST_38  N6    C7   C22  C21   180.00   0.0  0
 BI4  CONST_39  C5    C23  C22  C21   180.00   0.0  0
 BI4  CONST_40  C1    C23  C22  C21     0.00   0.0  0
 BI4  CONST_41  C20   N19  C18  C17     0.00   0.0  0
 BI4  CONST_42  C24   N6   C7   C22   180.00   0.0  0
 BI4  CONST_43  C24   N6   C5   C23   180.00   0.0  0
 BI4  CONST_44  C24   N6   C5   C4      0.00   0.0  0
 BI4  CONST_45  C20   N19  C18  O32   180.00   0.0  0
 BI4  CONST_46  H8    C8   C16  C17     0.00   0.0  0
 BI4  CONST_47  H14   C14  C15  C16     0.00   0.0  0
 BI4  CONST_48  HN9   N9   C8   C16   180.00   0.0  0
 BI4  CONST_49  H13   C13  C14  C15   180.00   0.0  0
 BI4  CONST_50  H11   C11  C10  C15   180.00   0.0  0
 BI4  CONST_51  H12   C12  C13  C14   180.00   0.0  0
 BI4  CONST_52  H7    C7   C22  C21     0.00   0.0  0
 BI4  CONST_53  H1    C1   C23  C22     0.00   0.0  0
 BI4  CONST_54  H4    C4   C5   C23   180.00   0.0  0
 BI4  CONST_55  H2    C2   C1   C23   180.00   0.0  0
 BI4  CONST_56  H3    C3   C4   C5    180.00   0.0  0
 BI4  CONST_57  H19   N19  C18  C17   180.00   0.0  0
 BI4  Var_01    C15   C16  C17  C18    46.08  30.0  2
 BI4  Var_02    C7    C22  C21  C17    40.58  30.0  2
 BI4  Var_03    C29   C28  C27  C26     3.83  30.0  1
 BI4  Var_04    C28   C29  N30  C26   -41.10  30.0  1
 BI4  Var_05    N30   C29  C28  C27    21.89  30.0  1
 BI4  Var_06    C25   C24  N6   C7    -91.29  30.0  2
 BI4  Var_07    C26   C25  C24  N6   -177.19  30.0  3
 BI4  Var_08    H311  C31  N30  C26   -57.28  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
 BI4  chir_01  C26  C25  C27  N30  positiv

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
 BI4  plan-1  O32  0.020
 BI4  plan-1  C18  0.020
 BI4  plan-1  C17  0.020
 BI4  plan-1  C16  0.020
 BI4  plan-1  N19  0.020
 BI4  plan-1  C20  0.020
 BI4  plan-1  O33  0.020
 BI4  plan-1  C21  0.020
 BI4  plan-1  C22  0.020
 BI4  plan-1  H19  0.020
 BI4  plan-2  C17  0.020
 BI4  plan-2  C16  0.020
 BI4  plan-2  C15  0.020
 BI4  plan-2  C14  0.020
 BI4  plan-2  C13  0.020
 BI4  plan-2  C12  0.020
 BI4  plan-2  C10  0.020
 BI4  plan-2  C11  0.020
 BI4  plan-2  N9   0.020
 BI4  plan-2  C8   0.020
 BI4  plan-2  H14  0.020
 BI4  plan-2  H13  0.020
 BI4  plan-2  H12  0.020
 BI4  plan-2  H11  0.020
 BI4  plan-2  HN9  0.020
 BI4  plan-2  H8   0.020
 BI4  plan-3  C21  0.020
 BI4  plan-3  C22  0.020
 BI4  plan-3  C7   0.020
 BI4  plan-3  C23  0.020
 BI4  plan-3  C5   0.020
 BI4  plan-3  C4   0.020
 BI4  plan-3  C3   0.020
 BI4  plan-3  C2   0.020
 BI4  plan-3  C1   0.020
 BI4  plan-3  N6   0.020
 BI4  plan-3  C24  0.020
 BI4  plan-3  H7   0.020
 BI4  plan-3  H4   0.020
 BI4  plan-3  H3   0.020
 BI4  plan-3  H2   0.020
 BI4  plan-3  H1   0.020

