# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 00:31:43 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: (2S)-1-[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy-3-(1H-indol-3-yl)propan-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]nc2ccc(cc12)c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3c6cocc6
#
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
 B99  B99  (2S)-1-[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy-3-(1H-indol-3-yl)propan-2-amine  ligand  60  35  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B99
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
 B99  C1    C  CH3   0  -0.739   4.9450   4.4700  -1.3049
 B99  C2    C  CR5   0   0.367   5.4145   3.5141  -0.2710
 B99  N1    N  NR15  0  -0.460   6.5191   3.6907   0.4604
 B99  N2    N  N     0  -0.318   6.8045   2.7224   1.3264
 B99  C3    C  CR56  0   0.236   5.8165   1.8447   1.1513
 B99  C4    C  CR16  0  -0.284   5.5997   0.6129   1.8138
 B99  C5    C  CR16  0  -0.268   4.5084  -0.1212   1.4546
 B99  C6    C  CR6   0  -0.048   3.5879   0.3146   0.4500
 B99  C7    C  CR16  0  -0.353   3.7762   1.5116  -0.1894
 B99  C8    C  CR56  0  -0.123   4.9029   2.2870   0.1555
 B99  C9    C  CR6   0   0.035   2.4143  -0.5308   0.1395
 B99  C10   C  CR16  0  -0.290   1.1431  -0.0392   0.3806
 B99  C11   C  CR6   0   0.335   0.0232  -0.8340   0.1495
 B99  O1    O  O2    0  -0.465  -1.1780  -0.2932   0.3970
 B99  C12   C  CH2   0  -0.170  -2.3313  -1.0989   0.2234
 B99  C13   C  CH1   0  -0.130  -3.5664  -0.2714   0.5275
 B99  N3    N  NH2   0  -0.783  -3.6677   0.8292  -0.4123
 B99  C14   C  CH2   0  -0.552  -4.7849  -1.2149   0.5671
 B99  C15   C  CR5   0   0.018  -6.0703  -0.5018   0.8254
 B99  C16   C  CR15  0  -0.082  -6.6306  -0.2352   2.0439
 B99  N4    N  NR15  0  -0.686  -7.7950   0.4633   1.8875
 B99  C17   C  CR56  0   0.353  -8.0246   0.6664   0.5593
 B99  C18   C  CR16  0  -0.306  -9.0752   1.3127  -0.0912
 B99  C19   C  CR16  0  -0.286  -9.0402   1.3564  -1.4716
 B99  C20   C  CR16  0  -0.268  -7.9866   0.7707  -2.1944
 B99  C21   C  CR16  0  -0.379  -6.9475   0.1334  -1.5458
 B99  C22   C  CR56  0   0.019  -6.9536   0.0730  -0.1467
 B99  C23   C  CR16  0  -0.203   0.2424  -2.1319  -0.3043
 B99  N5    N  N     0  -0.416   1.4565  -2.5971  -0.5582
 B99  C24   C  CR6   0   0.178   2.5293  -1.8381  -0.3702
 B99  C25   C  CR5   0  -0.049   3.8009  -2.4583  -0.7552
 B99  C26   C  CR15  0  -0.368   4.0135  -3.8716  -0.8911
 B99  C27   C  CR15  0   0.008   5.2847  -4.0268  -1.3154
 B99  O2    O  O     0  -0.396   5.8769  -2.8221  -1.4645
 B99  C28   C  CR15  0  -0.022   4.9774  -1.8818  -1.1246
 B99  H1    H  HCH3  0   0.264   5.3014   4.1866  -2.2965
 B99  H1A   H  HCH3  0   0.261   3.8570   4.4863  -1.3398
 B99  H1B   H  HCH3  0   0.263   5.2906   5.4829  -1.1027
 B99  H4    H  HCR6  0   0.257   6.2768   0.2672   2.5840
 B99  H5    H  HCR6  0   0.253   4.3203  -1.0684   1.9444
 B99  H7    H  HCR6  0   0.254   3.0832   1.8469  -0.9523
 B99  H10   H  HCR6  0   0.272   1.0158   0.9626   0.7739
 B99  H12   H  HCH2  0   0.223  -2.3849  -1.4767  -0.8060
 B99  H12A  H  HCH2  0   0.234  -2.2897  -1.9665   0.8917
 B99  H13   H  HCH1  0   0.240  -3.4547   0.1598   1.5281
 B99  HN3   H  HNH2  0   0.335  -3.8662   0.4734  -1.3411
 B99  HN3A  H  HNH2  0   0.354  -4.4563   1.4144  -0.1656
 B99  H14   H  HCH2  0   0.235  -4.8475  -1.7588  -0.3825
 B99  H14A  H  HCH2  0   0.246  -4.6208  -1.9698   1.3409
 B99  H16   H  HCR5  0   0.280  -6.2812  -0.5009   3.0297
 B99  H18   H  HCR6  0   0.258  -9.8895   1.7629   0.4623
 B99  H19   H  HCR6  0   0.248  -9.8415   1.8493  -2.0068
 B99  H20   H  HCR6  0   0.245  -7.9938   0.8230  -3.2756
 B99  H21   H  HCR6  0   0.236  -6.1416  -0.3172  -2.1135
 B99  H23   H  HCR6  0   0.276  -0.5754  -2.8215  -0.4772
 B99  H26   H  HCR5  0   0.257   3.3015  -4.6541  -0.6883
 B99  H27   H  HCR5  0   0.285   5.8829  -4.8938  -1.5440
 B99  H28   H  HCR5  0   0.285   5.3015  -0.8583  -1.2128
 B99  HN1   H  HNR5  0   0.424   7.1337   4.4903   0.4089
 B99  HN4   H  HNR5  0   0.408  -8.3958   0.7560   2.6396

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
 B99  C1   C2    single    1.484  0.020  1.484
 B99  C1   H1    single    0.970  0.020  1.090
 B99  C1   H1A   single    0.970  0.020  1.090
 B99  C1   H1B   single    0.970  0.020  1.090
 B99  C2   N1    aromatic  1.337  0.020  1.337
 B99  C2   C8    aromatic  1.396  0.020  1.396
 B99  N1   N2    aromatic  1.330  0.020  1.330
 B99  N2   C3    aromatic  1.333  0.020  1.333
 B99  C8   C3    aromatic  1.422  0.020  1.422
 B99  C3   C4    aromatic  1.415  0.020  1.415
 B99  C4   C5    aromatic  1.363  0.020  1.363
 B99  C4   H4    single    0.930  0.020  1.080
 B99  C6   C5    aromatic  1.431  0.020  1.431
 B99  C5   H5    single    0.930  0.020  1.080
 B99  C7   C6    aromatic  1.370  0.020  1.370
 B99  C6   C9    single    1.479  0.020  1.479
 B99  C8   C7    aromatic  1.411  0.020  1.411
 B99  C7   H7    single    0.930  0.020  1.080
 B99  C10  C9    aromatic  1.384  0.020  1.384
 B99  C9   C24   aromatic  1.408  0.020  1.408
 B99  C10  C11   aromatic  1.393  0.020  1.393
 B99  C10  H10   single    0.930  0.020  1.080
 B99  O1   C11   single    1.340  0.020  1.340
 B99  C11  C23   aromatic  1.392  0.020  1.392
 B99  C12  O1    single    1.417  0.020  1.417
 B99  C13  C12   single    1.517  0.020  1.517
 B99  C12  H12   single    0.970  0.020  1.090
 B99  C12  H12A  single    0.970  0.020  1.090
 B99  C14  C13   single    1.542  0.020  1.542
 B99  C13  N3    single    1.451  0.020  1.451
 B99  C13  H13   single    0.970  0.020  1.090
 B99  N3   HN3   single    0.890  0.020  1.040
 B99  N3   HN3A  single    0.890  0.020  1.040
 B99  C14  C15   single    1.493  0.020  1.493
 B99  C14  H14   single    0.970  0.020  1.090
 B99  C14  H14A  single    0.970  0.020  1.090
 B99  C15  C22   aromatic  1.434  0.020  1.434
 B99  C15  C16   aromatic  1.367  0.020  1.367
 B99  C16  N4    aromatic  1.367  0.020  1.367
 B99  C16  H16   single    0.930  0.020  1.080
 B99  C17  N4    aromatic  1.363  0.020  1.363
 B99  C22  C17   aromatic  1.413  0.020  1.413
 B99  C17  C18   aromatic  1.395  0.020  1.395
 B99  C19  C18   aromatic  1.382  0.020  1.382
 B99  C18  H18   single    0.930  0.020  1.080
 B99  C20  C19   aromatic  1.406  0.020  1.406
 B99  C19  H19   single    0.930  0.020  1.080
 B99  C21  C20   aromatic  1.381  0.020  1.381
 B99  C20  H20   single    0.930  0.020  1.080
 B99  C21  C22   aromatic  1.400  0.020  1.400
 B99  C21  H21   single    0.930  0.020  1.080
 B99  C23  N5    aromatic  1.325  0.020  1.325
 B99  C23  H23   single    0.930  0.020  1.080
 B99  C24  N5    aromatic  1.328  0.020  1.328
 B99  C24  C25   single    1.466  0.020  1.466
 B99  C26  C25   aromatic  1.436  0.020  1.436
 B99  C25  C28   aromatic  1.361  0.020  1.361
 B99  C26  C27   aromatic  1.349  0.020  1.349
 B99  C26  H26   single    0.930  0.020  1.080
 B99  C27  O2    aromatic  1.351  0.020  1.351
 B99  C27  H27   single    0.930  0.020  1.080
 B99  C28  O2    aromatic  1.345  0.020  1.345
 B99  C28  H28   single    0.930  0.020  1.080
 B99  N1   HN1   single    0.860  0.020  1.020
 B99  N4   HN4   single    0.860  0.020  1.020

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
 B99  H1B   C1   H1A  108.00  3.000
 B99  H1B   C1   H1   107.86  3.000
 B99  H1A   C1   H1   107.53  3.000
 B99  H1B   C1   C2   111.67  3.000
 B99  H1A   C1   C2   110.37  3.000
 B99  H1    C1   C2   111.25  3.000
 B99  C8    C2   N1   104.59  3.000
 B99  C8    C2   C1   131.52  3.000
 B99  N1    C2   C1   123.89  3.000
 B99  HN1   N1   N2   118.63  3.000
 B99  HN1   N1   C2   125.43  3.000
 B99  N2    N1   C2   115.94  3.000
 B99  C3    N2   N1   103.58  3.000
 B99  C8    C3   C4   120.00  3.000
 B99  C4    C3   N2   128.69  3.000
 B99  C8    C3   N2   111.31  3.000
 B99  H4    C4   C5   121.08  3.000
 B99  H4    C4   C3   121.01  3.000
 B99  C5    C4   C3   117.90  3.000
 B99  H5    C5   C6   118.19  3.000
 B99  H5    C5   C4   119.40  3.000
 B99  C6    C5   C4   122.41  3.000
 B99  C9    C6   C7   120.68  3.000
 B99  C9    C6   C5   118.93  3.000
 B99  C7    C6   C5   120.37  3.000
 B99  H7    C7   C8   120.85  3.000
 B99  H7    C7   C6   120.73  3.000
 B99  C8    C7   C6   118.42  3.000
 B99  C7    C8   C3   120.89  3.000
 B99  C7    C8   C2   134.52  3.000
 B99  C3    C8   C2   104.59  3.000
 B99  C24   C9   C10  117.90  3.000
 B99  C24   C9   C6   122.81  3.000
 B99  C10   C9   C6   119.28  3.000
 B99  H10   C10  C11  119.56  3.000
 B99  H10   C10  C9   119.96  3.000
 B99  C11   C10  C9   120.46  3.000
 B99  C23   C11  O1   125.27  3.000
 B99  C23   C11  C10  117.35  3.000
 B99  O1    C11  C10  117.37  3.000
 B99  C12   O1   C11  118.50  3.000
 B99  H12A  C12  H12  107.53  3.000
 B99  H12A  C12  C13  109.90  3.000
 B99  H12   C12  C13  109.62  3.000
 B99  H12A  C12  O1   110.15  3.000
 B99  H12   C12  O1   110.49  3.000
 B99  C13   C12  O1   109.13  3.000
 B99  H13   C13  C14  107.35  3.000
 B99  H13   C13  N3   107.47  3.000
 B99  C14   C13  N3   115.20  3.000
 B99  H13   C13  C12  108.35  3.000
 B99  N3    C13  C12  109.92  3.000
 B99  C14   C13  C12  108.35  3.000
 B99  HN3A  N3   HN3  105.86  3.000
 B99  HN3A  N3   C13  109.57  3.000
 B99  HN3   N3   C13  109.93  3.000
 B99  H14A  C14  H14  106.20  3.000
 B99  H14A  C14  C15  109.67  3.000
 B99  H14   C14  C15  109.74  3.000
 B99  H14A  C14  C13  108.79  3.000
 B99  H14   C14  C13  109.06  3.000
 B99  C15   C14  C13  113.13  3.000
 B99  C22   C15  C16  105.88  3.000
 B99  C16   C15  C14  126.89  3.000
 B99  C22   C15  C14  127.22  3.000
 B99  H16   C16  N4   120.41  3.000
 B99  H16   C16  C15  129.29  3.000
 B99  N4    C16  C15  110.29  3.000
 B99  HN4   N4   C17  125.76  3.000
 B99  HN4   N4   C16  124.88  3.000
 B99  C17   N4   C16  109.33  3.000
 B99  C22   C17  C18  122.17  3.000
 B99  C18   C17  N4   130.58  3.000
 B99  C22   C17  N4   107.25  3.000
 B99  H18   C18  C19  121.11  3.000
 B99  H18   C18  C17  121.39  3.000
 B99  C19   C18  C17  117.50  3.000
 B99  H19   C19  C20  119.37  3.000
 B99  H19   C19  C18  119.32  3.000
 B99  C20   C19  C18  121.31  3.000
 B99  H20   C20  C21  119.77  3.000
 B99  H20   C20  C19  119.24  3.000
 B99  C21   C20  C19  120.99  3.000
 B99  H21   C21  C22  120.57  3.000
 B99  H21   C21  C20  120.36  3.000
 B99  C22   C21  C20  119.07  3.000
 B99  C21   C22  C17  118.97  3.000
 B99  C21   C22  C15  133.79  3.000
 B99  C17   C22  C15  107.24  3.000
 B99  H23   C23  N5   115.95  3.000
 B99  H23   C23  C11  121.76  3.000
 B99  N5    C23  C11  122.29  3.000
 B99  C24   N5   C23  120.85  3.000
 B99  C25   C24  N5   114.95  3.000
 B99  C25   C24  C9   123.96  3.000
 B99  N5    C24  C9   121.07  3.000
 B99  C28   C25  C26  105.26  3.000
 B99  C28   C25  C24  129.92  3.000
 B99  C26   C25  C24  124.73  3.000
 B99  H26   C26  C27  126.76  3.000
 B99  H26   C26  C25  126.83  3.000
 B99  C27   C26  C25  106.41  3.000
 B99  H27   C27  O2   116.79  3.000
 B99  H27   C27  C26  133.02  3.000
 B99  O2    C27  C26  110.19  3.000
 B99  C28   O2   C27  107.61  3.000
 B99  H28   C28  O2   116.25  3.000
 B99  H28   C28  C25  133.21  3.000
 B99  O2    C28  C25  110.52  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
 B99  CONST_01  C3   N2   N1   C2      0.00   0.0  0
 B99  CONST_02  N2   C3   C8   C2      0.00   0.0  0
 B99  CONST_03  C4   C3   C8   C2    180.00   0.0  0
 B99  CONST_04  C6   C7   C8   C2    180.00   0.0  0
 B99  CONST_05  C3   C8   C2   N1      0.00   0.0  0
 B99  CONST_06  C7   C8   C2   N1    180.00   0.0  0
 B99  CONST_07  C8   C3   N2   N1      0.00   0.0  0
 B99  CONST_08  C4   C3   N2   N1    180.00   0.0  0
 B99  CONST_09  C8   C2   N1   N2      0.00   0.0  0
 B99  CONST_10  C7   C8   C3   N2    180.00   0.0  0
 B99  CONST_11  C5   C4   C3   N2    180.00   0.0  0
 B99  CONST_12  C6   C7   C8   C3      0.00   0.0  0
 B99  CONST_13  C6   C5   C4   C3      0.00   0.0  0
 B99  CONST_14  C7   C8   C3   C4      0.00   0.0  0
 B99  CONST_15  C7   C6   C5   C4      0.00   0.0  0
 B99  CONST_16  C9   C6   C5   C4    180.00   0.0  0
 B99  CONST_17  C8   C3   C4   C5      0.00   0.0  0
 B99  CONST_18  C8   C7   C6   C5      0.00   0.0  0
 B99  CONST_21  C11  C10  C9   C6    180.00   0.0  0
 B99  CONST_22  N5   C24  C9   C6    180.00   0.0  0
 B99  CONST_23  C25  C24  C9   C6      0.00   0.0  0
 B99  CONST_26  C9   C6   C7   C8    180.00   0.0  0
 B99  CONST_27  C23  C11  C10  C9      0.00   0.0  0
 B99  CONST_28  C23  N5   C24  C9      0.00   0.0  0
 B99  CONST_31  N5   C24  C9   C10     0.00   0.0  0
 B99  CONST_32  C25  C24  C9   C10   180.00   0.0  0
 B99  CONST_33  N5   C23  C11  C10     0.00   0.0  0
 B99  CONST_34  C24  C9   C10  C11     0.00   0.0  0
 B99  CONST_35  C24  N5   C23  C11     0.00   0.0  0
 B99  CONST_36  N4   C17  C22  C15     0.00   0.0  0
 B99  CONST_37  C18  C17  C22  C15   180.00   0.0  0
 B99  CONST_38  C20  C21  C22  C15   180.00   0.0  0
 B99  CONST_39  C17  N4   C16  C15     0.00   0.0  0
 B99  CONST_40  C17  C22  C15  C16     0.00   0.0  0
 B99  CONST_41  C21  C22  C15  C16   180.00   0.0  0
 B99  CONST_42  C22  C17  N4   C16     0.00   0.0  0
 B99  CONST_43  C18  C17  N4   C16   180.00   0.0  0
 B99  CONST_44  C22  C15  C16  N4      0.00   0.0  0
 B99  CONST_45  C21  C22  C17  N4    180.00   0.0  0
 B99  CONST_46  C19  C18  C17  N4    180.00   0.0  0
 B99  CONST_47  C20  C21  C22  C17     0.00   0.0  0
 B99  CONST_48  C20  C19  C18  C17     0.00   0.0  0
 B99  CONST_49  C21  C22  C17  C18     0.00   0.0  0
 B99  CONST_50  C21  C20  C19  C18     0.00   0.0  0
 B99  CONST_51  C22  C17  C18  C19     0.00   0.0  0
 B99  CONST_52  C22  C21  C20  C19     0.00   0.0  0
 B99  CONST_53  C25  C24  N5   C23   180.00   0.0  0
 B99  CONST_56  C27  C26  C25  C24   180.00   0.0  0
 B99  CONST_57  O2   C28  C25  C24   180.00   0.0  0
 B99  CONST_58  O2   C27  C26  C25     0.00   0.0  0
 B99  CONST_59  C27  O2   C28  C25     0.00   0.0  0
 B99  CONST_60  O2   C28  C25  C26     0.00   0.0  0
 B99  CONST_61  C28  O2   C27  C26     0.00   0.0  0
 B99  CONST_62  C28  C25  C26  C27     0.00   0.0  0
 B99  CONST_63  N2   N1   C2   C1    180.00   0.0  0
 B99  CONST_64  C3   C8   C2   C1    180.00   0.0  0
 B99  CONST_65  C7   C8   C2   C1      0.00   0.0  0
 B99  CONST_66  O1   C11  C10  C9    180.00   0.0  0
 B99  CONST_67  N5   C23  C11  O1    180.00   0.0  0
 B99  CONST_68  C17  C22  C15  C14   180.00   0.0  0
 B99  CONST_69  C21  C22  C15  C14     0.00   0.0  0
 B99  CONST_70  N4   C16  C15  C14   180.00   0.0  0
 B99  CONST_71  H7   C7   C8   C2      0.00   0.0  0
 B99  CONST_72  H4   C4   C3   N2      0.00   0.0  0
 B99  CONST_73  HN1  N1   N2   C3    180.00   0.0  0
 B99  CONST_74  H5   C5   C4   C3    180.00   0.0  0
 B99  CONST_75  H10  C10  C9   C6      0.00   0.0  0
 B99  CONST_76  H23  C23  C11  C10   180.00   0.0  0
 B99  CONST_77  H21  C21  C22  C15     0.00   0.0  0
 B99  CONST_78  HN4  N4   C16  C15   180.00   0.0  0
 B99  CONST_79  H18  C18  C17  N4      0.00   0.0  0
 B99  CONST_80  H16  C16  N4   C17   180.00   0.0  0
 B99  CONST_81  H19  C19  C18  C17   180.00   0.0  0
 B99  CONST_82  H20  C20  C19  C18   180.00   0.0  0
 B99  CONST_83  H26  C26  C25  C24     0.00   0.0  0
 B99  CONST_84  H28  C28  C25  C24     0.00   0.0  0
 B99  CONST_85  H27  C27  C26  C25   180.00   0.0  0
 B99  Var_01    C23  C11  O1   C12     1.76  30.0  2
 B99  Var_02    C22  C15  C14  C13    88.96  30.0  2
 B99  Var_03    H1   C1   C2   N1     94.42  30.0  2
 B99  Var_04    C13  C12  O1   C11  -178.68  30.0  1

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
 B99  chir_01  C13  C12  C14  N3  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
 B99  plan-1  C24  0.020
 B99  plan-1  C25  0.020
 B99  plan-1  C26  0.020
 B99  plan-1  C27  0.020
 B99  plan-1  O2   0.020
 B99  plan-1  C28  0.020
 B99  plan-1  H26  0.020
 B99  plan-1  H27  0.020
 B99  plan-1  H28  0.020
 B99  plan-2  C6   0.020
 B99  plan-2  C9   0.020
 B99  plan-2  C10  0.020
 B99  plan-2  C11  0.020
 B99  plan-2  O1   0.020
 B99  plan-2  C23  0.020
 B99  plan-2  N5   0.020
 B99  plan-2  C24  0.020
 B99  plan-2  C25  0.020
 B99  plan-2  H10  0.020
 B99  plan-2  H23  0.020
 B99  plan-3  C1   0.020
 B99  plan-3  C2   0.020
 B99  plan-3  N1   0.020
 B99  plan-3  N2   0.020
 B99  plan-3  C3   0.020
 B99  plan-3  C4   0.020
 B99  plan-3  C5   0.020
 B99  plan-3  C6   0.020
 B99  plan-3  C7   0.020
 B99  plan-3  C8   0.020
 B99  plan-3  C9   0.020
 B99  plan-3  H4   0.020
 B99  plan-3  H5   0.020
 B99  plan-3  H7   0.020
 B99  plan-3  HN1  0.020
 B99  plan-4  C14  0.020
 B99  plan-4  C15  0.020
 B99  plan-4  C16  0.020
 B99  plan-4  N4   0.020
 B99  plan-4  C17  0.020
 B99  plan-4  C18  0.020
 B99  plan-4  C19  0.020
 B99  plan-4  C20  0.020
 B99  plan-4  C21  0.020
 B99  plan-4  C22  0.020
 B99  plan-4  H16  0.020
 B99  plan-4  H18  0.020
 B99  plan-4  H19  0.020
 B99  plan-4  H20  0.020
 B99  plan-4  H21  0.020
 B99  plan-4  HN4  0.020

