# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 06:02:29 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: ~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cn1)[C@@H](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[C@H](C)NC(=O)C5CC5
#
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
 B9Q  B9Q  ~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecarboxamide  ligand  59  34  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_B9Q
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
 B9Q  C1   C  CH3   0  -0.665  -1.6348  -3.5695   2.2724
 B9Q  C2   C  CH1   0  -0.121  -2.3806  -2.4014   1.6450
 B9Q  C7   C  CR16  0  -0.188  -2.4209  -0.3588  -1.1688
 B9Q  C8   C  CR16  0  -0.381  -3.1918   0.6182  -1.7592
 B9Q  C9   C  CR6   0   0.525  -3.7273   1.6096  -0.9309
 B9Q  C11  C  CR16  0  -0.057  -2.7828   0.6905   0.9201
 B9Q  C13  C  CH3   0  -0.416  -5.0345   3.5630  -0.6839
 B9Q  C15  C  CR6   0   0.354   0.5940  -0.3352   1.3576
 B9Q  C16  C  CR16  0  -0.332   1.6187  -1.1583   0.8418
 B9Q  C19  C  CR56  0  -0.103   1.9192   1.5832   0.8974
 B9Q  C20  C  CR16  0  -0.408   0.7265   1.0330   1.3833
 B9Q  C21  C  CR15  0  -0.095   2.4224   2.9001   0.7231
 B9Q  N23  N  NR5   0  -0.509   3.9425   1.5907   0.0006
 B9Q  C24  C  CR6   0   0.331   5.1829   1.2564  -0.5719
 B9Q  C27  C  CR6   0   0.528   7.6101   0.6168  -1.6930
 B9Q  C32  C  C     0   0.610  -4.6285  -2.3814   0.6137
 B9Q  C34  C  CH1   0  -0.419  -5.4083  -2.9076  -0.5384
 B9Q  C35  C  CH2   0  -0.468  -6.9081  -2.9382  -0.4365
 B9Q  C4   C  CH1   0  -0.016  -1.4393  -1.4383   0.9008
 B9Q  C6   C  CR6   0   0.004  -2.2016  -0.3422   0.2078
 B9Q  N10  N  N     0  -0.466  -3.5218   1.6495   0.3690
 B9Q  O14  O  O2    0  -0.509  -0.5324  -0.9187   1.8651
 B9Q  C17  C  CR16  0  -0.283   2.7961  -0.6350   0.3614
 B9Q  C18  C  CR56  0   0.431   2.9392   0.7559   0.4049
 B9Q  N22  N  N     0  -0.235   3.6145   2.8780   0.1903
 B9Q  C25  C  CR16  0  -0.269   5.6608   1.9872  -1.6548
 B9Q  C26  C  CR16  0  -0.406   6.8875   1.6730  -2.2160
 B9Q  C28  C  CR16  0  -0.408   7.1538  -0.1230  -0.6203
 B9Q  C29  C  CR16  0  -0.290   5.9347   0.2101  -0.0499
 B9Q  F30  F  F     0  -0.312   8.7930   0.3043  -2.2425
 B9Q  N31  N  NH1   0  -0.651  -3.3786  -2.8796   0.7146
 B9Q  O33  O  O     0  -0.498  -5.0891  -1.5627   1.3973
 B9Q  C36  C  CH2   0  -0.462  -6.2557  -1.9206  -1.2996
 B9Q  H1   H  HCH3  0   0.245  -0.9126  -3.2253   3.0098
 B9Q  H2   H  HCH3  0   0.246  -2.3345  -4.2368   2.7749
 B9Q  H3   H  HCH3  0   0.226  -1.0960  -4.1470   1.5180
 B9Q  H4   H  HCH1  0   0.261  -2.9032  -1.8431   2.4239
 B9Q  H5   H  HCR6  0   0.266  -1.9863  -1.1413  -1.7796
 B9Q  H6   H  HCR6  0   0.269  -3.3802   0.6260  -2.8241
 B9Q  H7   H  HCR6  0   0.257  -2.6500   0.7601   1.9947
 B9Q  H8   H  HCH3  0   0.228  -5.7079   3.1460   0.0661
 B9Q  H9   H  HCH3  0   0.228  -4.2659   4.1466  -0.1756
 B9Q  H10  H  HCH3  0   0.245  -5.5968   4.2137  -1.3486
 B9Q  H11  H  HCR6  0   0.273   1.4782  -2.2322   0.8375
 B9Q  H12  H  HCR6  0   0.265  -0.0650   1.6619   1.7704
 B9Q  H13  H  HCR5  0   0.277   1.9504   3.8380   0.9732
 B9Q  H14  H  HCH1  0   0.276  -4.9411  -3.6939  -1.1208
 B9Q  H15  H  HCH2  0   0.260  -7.4107  -3.7712  -0.9097
 B9Q  H16  H  HCH2  0   0.255  -7.3507  -2.6109   0.4951
 B9Q  H17  H  HCH1  0   0.240  -0.8891  -2.0198   0.1453
 B9Q  H18  H  HCR6  0   0.281   3.5658  -1.2855  -0.0298
 B9Q  H19  H  HCR6  0   0.282   5.0762   2.8011  -2.0613
 B9Q  H20  H  HCR6  0   0.289   7.2685   2.2357  -3.0580
 B9Q  H21  H  HCR6  0   0.289   7.7444  -0.9348  -0.2178
 B9Q  H22  H  HCR6  0   0.292   5.5885  -0.3391   0.8153
 B9Q  H23  H  HNH1  0   0.395  -3.0715  -3.5307   0.0089
 B9Q  H24  H  HCH2  0   0.255  -6.2389  -0.8935  -0.9595
 B9Q  H25  H  HCH2  0   0.260  -6.3006  -2.0411  -2.3737
 B9Q  O12  O  O2    0  -0.475  -4.4744   2.5534  -1.5101

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
 B9Q  F30  C27  single    1.341  0.020  1.341
 B9Q  C27  C26  aromatic  1.382  0.020  1.382
 B9Q  C27  C28  aromatic  1.381  0.020  1.381
 B9Q  C26  C25  aromatic  1.385  0.020  1.385
 B9Q  C28  C29  aromatic  1.387  0.020  1.387
 B9Q  C25  C24  aromatic  1.391  0.020  1.391
 B9Q  C29  C24  aromatic  1.390  0.020  1.390
 B9Q  C24  N23  single    1.406  0.020  1.406
 B9Q  N22  N23  aromatic  1.342  0.020  1.342
 B9Q  N22  C21  aromatic  1.306  0.020  1.306
 B9Q  N23  C18  aromatic  1.366  0.020  1.366
 B9Q  C18  C17  aromatic  1.399  0.020  1.399
 B9Q  C18  C19  aromatic  1.403  0.020  1.403
 B9Q  C21  C19  aromatic  1.421  0.020  1.421
 B9Q  C17  C16  aromatic  1.375  0.020  1.375
 B9Q  C19  C20  aromatic  1.400  0.020  1.400
 B9Q  C16  C15  aromatic  1.412  0.020  1.412
 B9Q  C20  C15  aromatic  1.375  0.020  1.375
 B9Q  C15  O14  single    1.366  0.020  1.366
 B9Q  O14  C4   single    1.422  0.020  1.422
 B9Q  C4   C6   single    1.504  0.020  1.504
 B9Q  C4   C2   single    1.539  0.020  1.539
 B9Q  C1   C2   single    1.521  0.020  1.521
 B9Q  C6   C7   aromatic  1.394  0.020  1.394
 B9Q  C6   C11  aromatic  1.383  0.020  1.383
 B9Q  C7   C8   aromatic  1.377  0.020  1.377
 B9Q  C2   N31  single    1.446  0.020  1.446
 B9Q  C11  N10  aromatic  1.330  0.020  1.330
 B9Q  C8   C9   aromatic  1.398  0.020  1.398
 B9Q  N10  C9   aromatic  1.317  0.020  1.317
 B9Q  C9   O12  single    1.336  0.020  1.336
 B9Q  N31  C32  single    1.349  0.020  1.349
 B9Q  O12  C13  single    1.420  0.020  1.420
 B9Q  O33  C32  double    1.223  0.020  1.223
 B9Q  C32  C34  single    1.487  0.020  1.487
 B9Q  C34  C36  single    1.507  0.020  1.507
 B9Q  C34  C35  single    1.504  0.020  1.504
 B9Q  C36  C35  single    1.485  0.020  1.485
 B9Q  C1   H1   single    0.970  0.020  1.090
 B9Q  C1   H2   single    0.970  0.020  1.090
 B9Q  C1   H3   single    0.970  0.020  1.090
 B9Q  C2   H4   single    0.970  0.020  1.090
 B9Q  C7   H5   single    0.930  0.020  1.080
 B9Q  C8   H6   single    0.930  0.020  1.080
 B9Q  C11  H7   single    0.930  0.020  1.080
 B9Q  C13  H8   single    0.970  0.020  1.090
 B9Q  C13  H9   single    0.970  0.020  1.090
 B9Q  C13  H10  single    0.970  0.020  1.090
 B9Q  C16  H11  single    0.930  0.020  1.080
 B9Q  C20  H12  single    0.930  0.020  1.080
 B9Q  C21  H13  single    0.930  0.020  1.080
 B9Q  C34  H14  single    0.970  0.020  1.090
 B9Q  C35  H15  single    0.970  0.020  1.090
 B9Q  C35  H16  single    0.970  0.020  1.090
 B9Q  C4   H17  single    0.970  0.020  1.090
 B9Q  C17  H18  single    0.930  0.020  1.080
 B9Q  C25  H19  single    0.930  0.020  1.080
 B9Q  C26  H20  single    0.930  0.020  1.080
 B9Q  C28  H21  single    0.930  0.020  1.080
 B9Q  C29  H22  single    0.930  0.020  1.080
 B9Q  N31  H23  single    0.860  0.020  1.020
 B9Q  C36  H24  single    0.970  0.020  1.090
 B9Q  C36  H25  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
 B9Q  H3   C1   H2   108.15  3.000
 B9Q  H3   C1   H1   107.93  3.000
 B9Q  H2   C1   H1   107.91  3.000
 B9Q  H3   C1   C2   111.28  3.000
 B9Q  H2   C1   C2   110.22  3.000
 B9Q  H1   C1   C2   111.22  3.000
 B9Q  H4   C2   N31  107.33  3.000
 B9Q  H4   C2   C4   108.54  3.000
 B9Q  N31  C2   C4   108.54  3.000
 B9Q  H4   C2   C1   109.46  3.000
 B9Q  N31  C2   C1   110.47  3.000
 B9Q  C4   C2   C1   112.35  3.000
 B9Q  H5   C7   C6   120.14  3.000
 B9Q  H5   C7   C8   119.67  3.000
 B9Q  C6   C7   C8   120.19  3.000
 B9Q  H6   C8   C9   120.76  3.000
 B9Q  H6   C8   C7   121.64  3.000
 B9Q  C9   C8   C7   117.60  3.000
 B9Q  O12  C9   N10  119.60  3.000
 B9Q  O12  C9   C8   117.27  3.000
 B9Q  N10  C9   C8   123.12  3.000
 B9Q  H7   C11  N10  115.60  3.000
 B9Q  H7   C11  C6   120.44  3.000
 B9Q  N10  C11  C6   123.96  3.000
 B9Q  H10  C13  H9   109.23  3.000
 B9Q  H10  C13  H8   109.27  3.000
 B9Q  H9   C13  H8   108.61  3.000
 B9Q  H10  C13  O12  105.89  3.000
 B9Q  H9   C13  O12  111.94  3.000
 B9Q  H8   C13  O12  111.83  3.000
 B9Q  O14  C15  C20  119.83  3.000
 B9Q  O14  C15  C16  119.02  3.000
 B9Q  C20  C15  C16  121.13  3.000
 B9Q  H11  C16  C17  119.14  3.000
 B9Q  H11  C16  C15  119.04  3.000
 B9Q  C17  C16  C15  121.81  3.000
 B9Q  C18  C19  C21  104.25  3.000
 B9Q  C21  C19  C20  135.11  3.000
 B9Q  C18  C19  C20  120.63  3.000
 B9Q  H12  C20  C19  121.24  3.000
 B9Q  H12  C20  C15  120.96  3.000
 B9Q  C19  C20  C15  117.81  3.000
 B9Q  H13  C21  N22  120.56  3.000
 B9Q  H13  C21  C19  128.48  3.000
 B9Q  N22  C21  C19  110.96  3.000
 B9Q  N22  N23  C18  111.40  3.000
 B9Q  C18  N23  C24  128.52  3.000
 B9Q  N22  N23  C24  120.08  3.000
 B9Q  C29  C24  C25  120.13  3.000
 B9Q  C29  C24  N23  120.20  3.000
 B9Q  C25  C24  N23  119.67  3.000
 B9Q  F30  C27  C28  119.01  3.000
 B9Q  C28  C27  C26  122.04  3.000
 B9Q  F30  C27  C26  118.95  3.000
 B9Q  O33  C32  N31  123.23  3.000
 B9Q  O33  C32  C34  122.38  3.000
 B9Q  N31  C32  C34  114.39  3.000
 B9Q  H14  C34  C36  116.48  3.000
 B9Q  H14  C34  C35  116.84  3.000
 B9Q  C36  C34  C35   59.12  3.000
 B9Q  H14  C34  C32  116.53  3.000
 B9Q  C35  C34  C32  118.53  3.000
 B9Q  C36  C34  C32  117.02  3.000
 B9Q  H16  C35  H15  114.80  3.000
 B9Q  H16  C35  C36  118.21  3.000
 B9Q  H15  C35  C36  118.52  3.000
 B9Q  H16  C35  C34  117.40  3.000
 B9Q  H15  C35  C34  116.71  3.000
 B9Q  C36  C35  C34   60.56  3.000
 B9Q  H17  C4   O14  109.86  3.000
 B9Q  H17  C4   C6   108.79  3.000
 B9Q  O14  C4   C6   111.67  3.000
 B9Q  H17  C4   C2   107.89  3.000
 B9Q  C6   C4   C2   111.65  3.000
 B9Q  O14  C4   C2   106.91  3.000
 B9Q  C4   C6   C11  121.33  3.000
 B9Q  C11  C6   C7   116.84  3.000
 B9Q  C4   C6   C7   121.73  3.000
 B9Q  C11  N10  C9   118.29  3.000
 B9Q  C4   O14  C15  115.46  3.000
 B9Q  H18  C17  C18  122.46  3.000
 B9Q  H18  C17  C16  120.47  3.000
 B9Q  C18  C17  C16  117.07  3.000
 B9Q  C17  C18  N23  132.33  3.000
 B9Q  C17  C18  C19  121.53  3.000
 B9Q  N23  C18  C19  106.11  3.000
 B9Q  N23  N22  C21  107.28  3.000
 B9Q  H19  C25  C26  119.82  3.000
 B9Q  H19  C25  C24  120.16  3.000
 B9Q  C26  C25  C24  120.03  3.000
 B9Q  H20  C26  C25  120.61  3.000
 B9Q  H20  C26  C27  120.51  3.000
 B9Q  C25  C26  C27  118.88  3.000
 B9Q  H21  C28  C29  120.49  3.000
 B9Q  H21  C28  C27  120.72  3.000
 B9Q  C29  C28  C27  118.78  3.000
 B9Q  H22  C29  C28  119.23  3.000
 B9Q  H22  C29  C24  120.63  3.000
 B9Q  C28  C29  C24  120.12  3.000
 B9Q  H23  N31  C32  117.93  3.000
 B9Q  H23  N31  C2   116.99  3.000
 B9Q  C32  N31  C2   124.43  3.000
 B9Q  H25  C36  H24  114.74  3.000
 B9Q  H25  C36  C35  118.85  3.000
 B9Q  H24  C36  C35  118.33  3.000
 B9Q  H25  C36  C34  116.86  3.000
 B9Q  H24  C36  C34  117.00  3.000
 B9Q  C35  C36  C34   60.32  3.000
 B9Q  C13  O12  C9   118.08  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
 B9Q  CONST_01  N10  C11  C6   C7      0.00   0.0  0
 B9Q  CONST_02  N10  C9   C8   C7      0.00   0.0  0
 B9Q  CONST_03  C11  C6   C7   C8      0.00   0.0  0
 B9Q  CONST_04  C11  N10  C9   C8      0.00   0.0  0
 B9Q  CONST_05  C6   C7   C8   C9      0.00   0.0  0
 B9Q  CONST_06  C6   C11  N10  C9      0.00   0.0  0
 B9Q  CONST_07  C18  C17  C16  C15     0.00   0.0  0
 B9Q  CONST_08  C18  C19  C20  C15     0.00   0.0  0
 B9Q  CONST_09  C21  C19  C20  C15   180.00   0.0  0
 B9Q  CONST_10  N23  C18  C17  C16   180.00   0.0  0
 B9Q  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 B9Q  CONST_12  C19  C20  C15  C16     0.00   0.0  0
 B9Q  CONST_13  C24  N23  C18  C19   180.00   0.0  0
 B9Q  CONST_14  N22  N23  C18  C19     0.00   0.0  0
 B9Q  CONST_15  N23  N22  C21  C19     0.00   0.0  0
 B9Q  CONST_16  N23  C18  C19  C20   180.00   0.0  0
 B9Q  CONST_17  C17  C18  C19  C20     0.00   0.0  0
 B9Q  CONST_18  N22  C21  C19  C20   180.00   0.0  0
 B9Q  CONST_19  C17  C16  C15  C20     0.00   0.0  0
 B9Q  CONST_20  C24  N23  N22  C21   180.00   0.0  0
 B9Q  CONST_21  C18  N23  N22  C21     0.00   0.0  0
 B9Q  CONST_22  N23  C18  C19  C21     0.00   0.0  0
 B9Q  CONST_23  C17  C18  C19  C21   180.00   0.0  0
 B9Q  CONST_24  C26  C25  C24  N23   180.00   0.0  0
 B9Q  CONST_25  C28  C29  C24  N23   180.00   0.0  0
 B9Q  CONST_26  C27  C26  C25  C24     0.00   0.0  0
 B9Q  CONST_27  C27  C28  C29  C24     0.00   0.0  0
 B9Q  CONST_28  C17  C18  N23  C24     0.00   0.0  0
 B9Q  CONST_29  N22  N23  C18  C17   180.00   0.0  0
 B9Q  CONST_32  N22  C21  C19  C18     0.00   0.0  0
 B9Q  CONST_35  C28  C27  C26  C25     0.00   0.0  0
 B9Q  CONST_36  C28  C29  C24  C25     0.00   0.0  0
 B9Q  CONST_37  C29  C28  C27  C26     0.00   0.0  0
 B9Q  CONST_38  C29  C24  C25  C26     0.00   0.0  0
 B9Q  CONST_39  O12  C9   C8   C7    180.00   0.0  0
 B9Q  CONST_40  C4   C6   C7   C8    180.00   0.0  0
 B9Q  CONST_41  O12  C9   N10  C11   180.00   0.0  0
 B9Q  CONST_42  O14  C15  C20  C19   180.00   0.0  0
 B9Q  CONST_43  N10  C11  C6   C4    180.00   0.0  0
 B9Q  CONST_44  C17  C16  C15  O14   180.00   0.0  0
 B9Q  CONST_45  F30  C27  C26  C25   180.00   0.0  0
 B9Q  CONST_46  F30  C27  C28  C29   180.00   0.0  0
 B9Q  CONST_47  H7   C11  C6   C7    180.00   0.0  0
 B9Q  CONST_48  H5   C7   C8   C9    180.00   0.0  0
 B9Q  CONST_49  H18  C17  C16  C15   180.00   0.0  0
 B9Q  CONST_50  H12  C20  C15  C16   180.00   0.0  0
 B9Q  CONST_51  H13  C21  C19  C20     0.00   0.0  0
 B9Q  CONST_52  H11  C16  C15  C20   180.00   0.0  0
 B9Q  CONST_53  H19  C25  C24  N23     0.00   0.0  0
 B9Q  CONST_54  H22  C29  C24  N23     0.00   0.0  0
 B9Q  CONST_55  H20  C26  C25  C24   180.00   0.0  0
 B9Q  CONST_56  H21  C28  C29  C24   180.00   0.0  0
 B9Q  CONST_57  H6   C8   C7   C6    180.00   0.0  0
 B9Q  CONST_58  C34  C32  N31  C2    180.00   0.0  0
 B9Q  CONST_59  H23  N31  C32  C34     0.00   0.0  0
 B9Q  CONST_60  O33  C32  N31  C2      0.00   0.0  0
 B9Q  Var_01    C35  C36  C34  C32  -108.65  30.0  1
 B9Q  Var_02    H15  C35  C36  C34  -106.30  30.0  1
 B9Q  Var_03    N10  C9   O12  C13    -0.74  30.0  3
 B9Q  Var_04    N31  C32  C34  C35   153.20  30.0  1
 B9Q  Var_05    H8   C13  O12  C9    -60.93  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
 B9Q  chir_01  C2   C4   C1   N31  positiv
 B9Q  chir_03  C4   O14  C6   C2   positiv
 B9Q  chir_04  C34  C32  C36  C35  both

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
 B9Q  plan-1  N23  0.020
 B9Q  plan-1  C24  0.020
 B9Q  plan-1  C27  0.020
 B9Q  plan-1  C25  0.020
 B9Q  plan-1  C26  0.020
 B9Q  plan-1  C28  0.020
 B9Q  plan-1  C29  0.020
 B9Q  plan-1  F30  0.020
 B9Q  plan-1  H19  0.020
 B9Q  plan-1  H20  0.020
 B9Q  plan-1  H21  0.020
 B9Q  plan-1  H22  0.020
 B9Q  plan-2  C7   0.020
 B9Q  plan-2  C8   0.020
 B9Q  plan-2  C9   0.020
 B9Q  plan-2  C11  0.020
 B9Q  plan-2  C4   0.020
 B9Q  plan-2  C6   0.020
 B9Q  plan-2  N10  0.020
 B9Q  plan-2  H5   0.020
 B9Q  plan-2  H6   0.020
 B9Q  plan-2  H7   0.020
 B9Q  plan-2  O12  0.020
 B9Q  plan-3  C15  0.020
 B9Q  plan-3  C16  0.020
 B9Q  plan-3  C19  0.020
 B9Q  plan-3  C20  0.020
 B9Q  plan-3  C21  0.020
 B9Q  plan-3  N23  0.020
 B9Q  plan-3  C24  0.020
 B9Q  plan-3  O14  0.020
 B9Q  plan-3  C17  0.020
 B9Q  plan-3  C18  0.020
 B9Q  plan-3  N22  0.020
 B9Q  plan-3  H11  0.020
 B9Q  plan-3  H12  0.020
 B9Q  plan-3  H13  0.020
 B9Q  plan-3  H18  0.020
 B9Q  plan-4  C2   0.020
 B9Q  plan-4  C32  0.020
 B9Q  plan-4  C34  0.020
 B9Q  plan-4  N31  0.020
 B9Q  plan-4  O33  0.020
 B9Q  plan-4  H23  0.020

