# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 04:37:03 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 4-({[(8S)-5,5-dimethyl-8-quinolin-3-yl-5,6,7,8-tetrahydronaphthalen-2-yl]carbonyl}amino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CC[C@H](c2cnc3ccccc3c2)c4cc(ccc14)C(=O)Nc5ccc(cc5)C(O)=O
#
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
 BMS  BMS  '4-({[(8S)-5,5-dimethyl-8-quinolin-3-yl-5,6,7,8-tetrahydronaphthalen-2-yl]carbonyl}amino)benzoic acid'  ligand  59  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 PERFECT
;

data_comp_BMS
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
 BMS  C5    C  CR6    0   0.378   0.9727   0.0947   3.9129
 BMS  C6    C  CR16   0  -0.293  -0.2584   0.5617   4.3752
 BMS  C7    C  CR16   0  -0.276  -0.5621   0.4702   5.7260
 BMS  C2    C  CR6    0  -0.113   0.3268  -0.0693   6.6501
 BMS  C3    C  CR16   0  -0.268   1.5585  -0.5138   6.1761
 BMS  C4    C  CR16   0  -0.321   1.8780  -0.4389   4.8326
 BMS  C1    C  C      0   0.394  -0.0307  -0.1687   8.1246
 BMS  O1    O  OC    -1  -0.595   0.8439  -0.6348   8.8807
 BMS  O2    O  O      0  -0.594  -1.1690   0.2197   8.4522
 BMS  N1    N  NH1    0  -0.756   1.3834   0.1517   2.5758
 BMS  C8    C  C      0   0.526   0.6085   0.2185   1.4629
 BMS  C9    C  CR6    0  -0.042   1.3595   0.2341   0.1735
 BMS  C10   C  CR16   0  -0.289   0.7090  -0.2181  -0.9652
 BMS  C11   C  CR6    0   0.099   1.3321  -0.2509  -2.2105
 BMS  C12   C  CR6    0   0.143   2.6607   0.1755  -2.3230
 BMS  C13   C  CR16   0  -0.276   3.2910   0.6740  -1.1802
 BMS  C14   C  CR16   0  -0.281   2.6638   0.7085   0.0500
 BMS  O3    O  O      0  -0.423  -0.6100   0.2494   1.4884
 BMS  C15   C  CH1    0  -0.375   0.5454  -0.7882  -3.3930
 BMS  C16   C  CH2    0  -0.422   1.2162  -0.4574  -4.7259
 BMS  C17   C  CH2    0  -0.414   2.7003  -0.7550  -4.6514
 BMS  C18   C  CT     0  -0.179   3.4285   0.1336  -3.6372
 BMS  C19   C  CH3    0  -0.622   4.8312  -0.4493  -3.4277
 BMS  C20   C  CH3    0  -0.614   3.5620   1.5618  -4.1847
 BMS  C21   C  CR6    0   0.070  -0.8825  -0.3112  -3.3857
 BMS  C22   C  CR16   0  -0.073  -1.1691   1.0779  -3.3399
 BMS  N2    N  N      0  -0.393  -2.3659   1.5912  -3.3667
 BMS  C23   C  CR66   0   0.208  -3.4268   0.7490  -3.4420
 BMS  C24   C  CR66   0   0.124  -3.2630  -0.6560  -3.4903
 BMS  C25   C  CR16   0  -0.266  -1.9452  -1.1659  -3.4600
 BMS  C26   C  CR16   0  -0.261  -4.7299   1.2924  -3.4689
 BMS  C27   C  CR16   0  -0.234  -5.8205   0.4673  -3.5393
 BMS  C28   C  CR16   0  -0.228  -5.6573  -0.9328  -3.5873
 BMS  C29   C  CR16   0  -0.292  -4.4045  -1.4843  -3.5629
 BMS  H6    H  HCR6   0   0.273  -0.9785   0.9982   3.7018
 BMS  H7    H  HCR6   0   0.238  -1.5220   0.8345   6.0672
 BMS  H3    H  HCR6   0   0.236   2.2783  -0.9316   6.8675
 BMS  H4    H  HCR6   0   0.228   2.8402  -0.8017   4.4893
 BMS  H     H  HNH1   0   0.388   2.3664  -0.0232   2.4337
 BMS  H10   H  HCR6   0   0.259  -0.3138  -0.5643  -0.8779
 BMS  H13   H  HCR6   0   0.227   4.3045   1.0478  -1.2482
 BMS  H14   H  HCR6   0   0.226   3.1972   1.1264   0.8948
 BMS  H15   H  HCH1   0   0.251   0.5279  -1.8809  -3.3005
 BMS  H161  H  HCH2   0   0.229   1.0510   0.5918  -4.9868
 BMS  H162  H  HCH2   0   0.242   0.7438  -1.0434  -5.5165
 BMS  H171  H  HCH2   0   0.227   3.1638  -0.6256  -5.6326
 BMS  H172  H  HCH2   0   0.221   2.8396  -1.8067  -4.3770
 BMS  H191  H  HCH3   0   0.220   5.4651   0.1898  -2.8125
 BMS  H192  H  HCH3   0   0.228   4.7835  -1.4330  -2.9579
 BMS  H193  H  HCH3   0   0.223   5.3289  -0.5652  -4.3925
 BMS  H201  H  HCH3   0   0.227   4.0759   2.2109  -3.4737
 BMS  H202  H  HCH3   0   0.219   4.1423   1.5574  -5.1102
 BMS  H203  H  HCH3   0   0.226   2.5924   2.0139  -4.3990
 BMS  H22   H  HCR6   0   0.229  -0.3456   1.7838  -3.2684
 BMS  H25   H  HCR6   0   0.219  -1.7911  -2.2390  -3.4943
 BMS  H26   H  HCR6   0   0.242  -4.8428   2.3685  -3.4330
 BMS  H27   H  HCR6   0   0.230  -6.8170   0.8889  -3.5608
 BMS  H28   H  HCR6   0   0.229  -6.5291  -1.5710  -3.6458
 BMS  H29   H  HCR6   0   0.221  -4.2752  -2.5591  -3.6003

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
 BMS  C5   C6    aromatic  1.395  0.020  1.395
 BMS  C5   C4    aromatic  1.396  0.020  1.396
 BMS  C5   N1    single    1.400  0.020  1.400
 BMS  C6   C7    aromatic  1.387  0.020  1.387
 BMS  C6   H6    single    0.930  0.020  1.080
 BMS  C7   C2    aromatic  1.391  0.020  1.391
 BMS  C7   H7    single    0.930  0.020  1.080
 BMS  C2   C3    aromatic  1.393  0.020  1.393
 BMS  C2   C1    single    1.520  0.020  1.520
 BMS  C3   C4    aromatic  1.383  0.020  1.383
 BMS  C3   H3    single    0.930  0.020  1.080
 BMS  C4   H4    single    0.930  0.020  1.080
 BMS  C1   O1    deloc     1.247  0.020  1.247
 BMS  C1   O2    deloc     1.247  0.020  1.247
 BMS  N1   C8    single    1.358  0.020  1.358
 BMS  N1   H     single    0.860  0.020  1.020
 BMS  C8   C9    single    1.492  0.020  1.492
 BMS  C8   O3    double    1.219  0.020  1.219
 BMS  C9   C10   aromatic  1.387  0.020  1.387
 BMS  C9   C14   aromatic  1.393  0.020  1.393
 BMS  C10  C11   aromatic  1.393  0.020  1.393
 BMS  C10  H10   single    0.930  0.020  1.080
 BMS  C11  C12   aromatic  1.400  0.020  1.400
 BMS  C11  C15   single    1.519  0.020  1.519
 BMS  C12  C13   aromatic  1.397  0.020  1.397
 BMS  C12  C18   single    1.523  0.020  1.523
 BMS  C13  C14   aromatic  1.381  0.020  1.381
 BMS  C13  H13   single    0.930  0.020  1.080
 BMS  C14  H14   single    0.930  0.020  1.080
 BMS  C15  C16   single    1.528  0.020  1.528
 BMS  C15  C21   single    1.505  0.020  1.505
 BMS  C15  H15   single    0.970  0.020  1.090
 BMS  C16  C17   single    1.515  0.020  1.515
 BMS  C16  H161  single    0.970  0.020  1.090
 BMS  C16  H162  single    0.970  0.020  1.090
 BMS  C17  C18   single    1.533  0.020  1.533
 BMS  C17  H171  single    0.970  0.020  1.090
 BMS  C17  H172  single    0.970  0.020  1.090
 BMS  C18  C19   single    1.533  0.020  1.533
 BMS  C18  C20   single    1.535  0.020  1.535
 BMS  C19  H191  single    0.970  0.020  1.090
 BMS  C19  H192  single    0.970  0.020  1.090
 BMS  C19  H193  single    0.970  0.020  1.090
 BMS  C20  H201  single    0.970  0.020  1.090
 BMS  C20  H202  single    0.970  0.020  1.090
 BMS  C20  H203  single    0.970  0.020  1.090
 BMS  C21  C22   aromatic  1.419  0.020  1.419
 BMS  C21  C25   aromatic  1.366  0.020  1.366
 BMS  C22  N2    aromatic  1.302  0.020  1.302
 BMS  C22  H22   single    0.930  0.020  1.080
 BMS  N2   C23   aromatic  1.357  0.020  1.357
 BMS  C23  C24   aromatic  1.415  0.020  1.415
 BMS  C23  C26   aromatic  1.412  0.020  1.412
 BMS  C24  C25   aromatic  1.413  0.020  1.413
 BMS  C24  C29   aromatic  1.412  0.020  1.412
 BMS  C25  H25   single    0.930  0.020  1.080
 BMS  C26  C27   aromatic  1.369  0.020  1.369
 BMS  C26  H26   single    0.930  0.020  1.080
 BMS  C27  C28   aromatic  1.410  0.020  1.410
 BMS  C27  H27   single    0.930  0.020  1.080
 BMS  C28  C29   aromatic  1.369  0.020  1.369
 BMS  C28  H28   single    0.930  0.020  1.080
 BMS  C29  H29   single    0.930  0.020  1.080

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
 BMS  N1    C5   C4    117.03  3.000
 BMS  N1    C5   C6    124.17  3.000
 BMS  C4    C5   C6    118.79  3.000
 BMS  H6    C6   C7    119.25  3.000
 BMS  H6    C6   C5    121.18  3.000
 BMS  C7    C6   C5    119.57  3.000
 BMS  H7    C7   C2    119.21  3.000
 BMS  H7    C7   C6    118.62  3.000
 BMS  C2    C7   C6    122.17  3.000
 BMS  C1    C2   C3    121.14  3.000
 BMS  C1    C2   C7    121.29  3.000
 BMS  C3    C2   C7    117.57  3.000
 BMS  H3    C3   C4    119.21  3.000
 BMS  H3    C3   C2    119.62  3.000
 BMS  C4    C3   C2    121.18  3.000
 BMS  H4    C4   C3    119.64  3.000
 BMS  H4    C4   C5    119.65  3.000
 BMS  C3    C4   C5    120.71  3.000
 BMS  O2    C1   O1    126.72  3.000
 BMS  O2    C1   C2    116.69  3.000
 BMS  O1    C1   C2    116.59  3.000
 BMS  H     N1   C8    116.70  3.000
 BMS  H     N1   C5    114.43  3.000
 BMS  C8    N1   C5    128.13  3.000
 BMS  O3    C8   C9    121.38  3.000
 BMS  O3    C8   N1    123.68  3.000
 BMS  C9    C8   N1    114.93  3.000
 BMS  C14   C9   C10   118.49  3.000
 BMS  C14   C9   C8    123.45  3.000
 BMS  C10   C9   C8    118.03  3.000
 BMS  H10   C10  C11   119.13  3.000
 BMS  H10   C10  C9    118.73  3.000
 BMS  C11   C10  C9    122.13  3.000
 BMS  C15   C11  C12   122.47  3.000
 BMS  C15   C11  C10   118.22  3.000
 BMS  C12   C11  C10   119.29  3.000
 BMS  C18   C12  C13   119.23  3.000
 BMS  C18   C12  C11   122.66  3.000
 BMS  C13   C12  C11   118.11  3.000
 BMS  H13   C13  C14   118.20  3.000
 BMS  H13   C13  C12   119.62  3.000
 BMS  C14   C13  C12   122.18  3.000
 BMS  H14   C14  C13   118.74  3.000
 BMS  H14   C14  C9    121.54  3.000
 BMS  C13   C14  C9    119.70  3.000
 BMS  H15   C15  C21   107.47  3.000
 BMS  H15   C15  C16   107.23  3.000
 BMS  C21   C15  C16   110.61  3.000
 BMS  H15   C15  C11   107.16  3.000
 BMS  C21   C15  C11   112.05  3.000
 BMS  C16   C15  C11   112.03  3.000
 BMS  H162  C16  H161  106.07  3.000
 BMS  H162  C16  C17   110.74  3.000
 BMS  H161  C16  C17   110.37  3.000
 BMS  H162  C16  C15   108.99  3.000
 BMS  H161  C16  C15   110.44  3.000
 BMS  C17   C16  C15   110.15  3.000
 BMS  H172  C17  H171  106.53  3.000
 BMS  H172  C17  C18   109.29  3.000
 BMS  H171  C17  C18   108.90  3.000
 BMS  H172  C17  C16   108.98  3.000
 BMS  H171  C17  C16   110.36  3.000
 BMS  C18   C17  C16   112.58  3.000
 BMS  C20   C18  C19   108.83  3.000
 BMS  C20   C18  C17   110.16  3.000
 BMS  C19   C18  C17   107.74  3.000
 BMS  C20   C18  C12   109.03  3.000
 BMS  C19   C18  C12   110.72  3.000
 BMS  C17   C18  C12   110.34  3.000
 BMS  H193  C19  H192  107.74  3.000
 BMS  H193  C19  H191  107.20  3.000
 BMS  H192  C19  H191  108.11  3.000
 BMS  H193  C19  C18   109.68  3.000
 BMS  H192  C19  C18   111.19  3.000
 BMS  H191  C19  C18   112.71  3.000
 BMS  H203  C20  H202  107.90  3.000
 BMS  H203  C20  H201  107.46  3.000
 BMS  H202  C20  H201  107.71  3.000
 BMS  H203  C20  C18   112.22  3.000
 BMS  H202  C20  C18   110.15  3.000
 BMS  H201  C20  C18   111.21  3.000
 BMS  C25   C21  C22   117.20  3.000
 BMS  C25   C21  C15   122.65  3.000
 BMS  C22   C21  C15   120.12  3.000
 BMS  H22   C22  N2    116.20  3.000
 BMS  H22   C22  C21   119.00  3.000
 BMS  N2    C22  C21   124.79  3.000
 BMS  C23   N2   C22   118.37  3.000
 BMS  C26   C23  C24   119.22  3.000
 BMS  C26   C23  N2    118.94  3.000
 BMS  C24   C23  N2    121.85  3.000
 BMS  C29   C24  C25   122.90  3.000
 BMS  C29   C24  C23   119.37  3.000
 BMS  C25   C24  C23   117.73  3.000
 BMS  H25   C25  C24   119.26  3.000
 BMS  H25   C25  C21   120.68  3.000
 BMS  C24   C25  C21   120.06  3.000
 BMS  H26   C26  C27   121.17  3.000
 BMS  H26   C26  C23   118.56  3.000
 BMS  C27   C26  C23   120.27  3.000
 BMS  H27   C27  C28   119.51  3.000
 BMS  H27   C27  C26   119.98  3.000
 BMS  C28   C27  C26   120.51  3.000
 BMS  H28   C28  C29   120.05  3.000
 BMS  H28   C28  C27   119.61  3.000
 BMS  C29   C28  C27   120.34  3.000
 BMS  H29   C29  C28   120.55  3.000
 BMS  H29   C29  C24   119.16  3.000
 BMS  C28   C29  C24   120.29  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
 BMS  CONST_01  C2    C7   C6   C5      0.00   0.0  0
 BMS  CONST_02  C2    C3   C4   C5      0.00   0.0  0
 BMS  CONST_03  C3    C4   C5   C6      0.00   0.0  0
 BMS  CONST_04  C3    C2   C7   C6      0.00   0.0  0
 BMS  CONST_05  C4    C5   C6   C7      0.00   0.0  0
 BMS  CONST_06  C4    C3   C2   C7      0.00   0.0  0
 BMS  CONST_07  C12   C11  C10  C9      0.00   0.0  0
 BMS  CONST_08  C12   C13  C14  C9      0.00   0.0  0
 BMS  CONST_09  C13   C14  C9   C10     0.00   0.0  0
 BMS  CONST_10  C13   C12  C11  C10     0.00   0.0  0
 BMS  CONST_11  C14   C9   C10  C11     0.00   0.0  0
 BMS  CONST_12  C14   C13  C12  C11     0.00   0.0  0
 BMS  CONST_13  C23   N2   C22  C21     0.00   0.0  0
 BMS  CONST_14  C23   C24  C25  C21     0.00   0.0  0
 BMS  CONST_15  C29   C24  C25  C21   180.00   0.0  0
 BMS  CONST_16  C24   C25  C21  C22     0.00   0.0  0
 BMS  CONST_17  C24   C23  N2   C22     0.00   0.0  0
 BMS  CONST_18  C26   C23  N2   C22   180.00   0.0  0
 BMS  CONST_19  C25   C21  C22  N2      0.00   0.0  0
 BMS  CONST_20  C25   C24  C23  N2      0.00   0.0  0
 BMS  CONST_21  C29   C24  C23  N2    180.00   0.0  0
 BMS  CONST_22  C27   C26  C23  N2    180.00   0.0  0
 BMS  CONST_23  C28   C29  C24  C23     0.00   0.0  0
 BMS  CONST_24  C28   C27  C26  C23     0.00   0.0  0
 BMS  CONST_25  C27   C26  C23  C24     0.00   0.0  0
 BMS  CONST_26  C27   C28  C29  C24     0.00   0.0  0
 BMS  CONST_27  C26   C23  C24  C25   180.00   0.0  0
 BMS  CONST_28  C28   C29  C24  C25   180.00   0.0  0
 BMS  CONST_29  C29   C24  C23  C26     0.00   0.0  0
 BMS  CONST_30  C29   C28  C27  C26     0.00   0.0  0
 BMS  CONST_31  N2    C22  C21  C15   180.00   0.0  0
 BMS  CONST_32  C24   C25  C21  C15   180.00   0.0  0
 BMS  CONST_33  C1    C2   C7   C6    180.00   0.0  0
 BMS  CONST_34  N1    C5   C6   C7    180.00   0.0  0
 BMS  CONST_35  N1    C5   C4   C3    180.00   0.0  0
 BMS  CONST_36  C1    C2   C3   C4    180.00   0.0  0
 BMS  CONST_37  C11   C10  C9   C8    180.00   0.0  0
 BMS  CONST_38  C13   C14  C9   C8    180.00   0.0  0
 BMS  CONST_39  H7    C7   C6   C5    180.00   0.0  0
 BMS  CONST_40  H3    C3   C4   C5    180.00   0.0  0
 BMS  CONST_41  H4    C4   C5   C6    180.00   0.0  0
 BMS  CONST_42  H6    C6   C7   C2    180.00   0.0  0
 BMS  CONST_43  H13   C13  C14  C9    180.00   0.0  0
 BMS  CONST_44  H14   C14  C9   C10   180.00   0.0  0
 BMS  CONST_45  H10   C10  C11  C12   180.00   0.0  0
 BMS  CONST_46  H22   C22  C21  C15     0.00   0.0  0
 BMS  CONST_47  H25   C25  C21  C15     0.00   0.0  0
 BMS  CONST_48  H26   C26  C23  N2      0.00   0.0  0
 BMS  CONST_49  H29   C29  C24  C23   180.00   0.0  0
 BMS  CONST_50  H27   C27  C26  C23   180.00   0.0  0
 BMS  CONST_51  H28   C28  C29  C24   180.00   0.0  0
 BMS  CONST_52  C9    C8   N1   C5    180.00   0.0  0
 BMS  CONST_55  H     N1   C5   C6    180.00   0.0  0
 BMS  CONST_56  O3    C8   N1   C5      0.00   0.0  0
 BMS  Var_01    C17   C18  C12  C11   -15.18  30.0  1
 BMS  Var_02    C16   C17  C18  C12    47.02  30.0  1
 BMS  Var_03    C18   C17  C16  C15   -64.34  30.0  1
 BMS  Var_04    O1    C1   C2   C7   -178.20  30.0  2
 BMS  Var_05    C10   C9   C8   N1    155.15  30.0  2
 BMS  Var_06    H191  C19  C18  C12   -66.31  30.0  3
 BMS  Var_07    H201  C20  C18  C12    58.59  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
 BMS  chir_01  C15  C11  C16  C21  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
 BMS  plan-1  C5   0.020
 BMS  plan-1  C6   0.020
 BMS  plan-1  C7   0.020
 BMS  plan-1  C2   0.020
 BMS  plan-1  C3   0.020
 BMS  plan-1  C4   0.020
 BMS  plan-1  C1   0.020
 BMS  plan-1  N1   0.020
 BMS  plan-1  H6   0.020
 BMS  plan-1  H7   0.020
 BMS  plan-1  H3   0.020
 BMS  plan-1  H4   0.020
 BMS  plan-2  C8   0.020
 BMS  plan-2  C9   0.020
 BMS  plan-2  C10  0.020
 BMS  plan-2  C11  0.020
 BMS  plan-2  C12  0.020
 BMS  plan-2  C13  0.020
 BMS  plan-2  C14  0.020
 BMS  plan-2  C15  0.020
 BMS  plan-2  C18  0.020
 BMS  plan-2  H10  0.020
 BMS  plan-2  H13  0.020
 BMS  plan-2  H14  0.020
 BMS  plan-3  C15  0.020
 BMS  plan-3  C21  0.020
 BMS  plan-3  C22  0.020
 BMS  plan-3  N2   0.020
 BMS  plan-3  C23  0.020
 BMS  plan-3  C24  0.020
 BMS  plan-3  C25  0.020
 BMS  plan-3  C26  0.020
 BMS  plan-3  C27  0.020
 BMS  plan-3  C28  0.020
 BMS  plan-3  C29  0.020
 BMS  plan-3  H22  0.020
 BMS  plan-3  H25  0.020
 BMS  plan-3  H26  0.020
 BMS  plan-3  H27  0.020
 BMS  plan-3  H28  0.020
 BMS  plan-3  H29  0.020
 BMS  plan-4  C5   0.020
 BMS  plan-4  N1   0.020
 BMS  plan-4  C8   0.020
 BMS  plan-4  C9   0.020
 BMS  plan-4  O3   0.020
 BMS  plan-4  H    0.020
 BMS  plan-5  C2   0.020
 BMS  plan-5  C1   0.020
 BMS  plan-5  O1   0.020
 BMS  plan-5  O2   0.020

