# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 22:39:37 2022
#   Inital geometry file: a 180 line input string
#   Ligand name: (3S)-3-[[(5R,8S)-5-[2-[2-(4-chlorophenyl)ethanoylamino]ethyl]-2-(4-hydroxy-4-oxo-butyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C[C@@H](CCNC(=O)Cc2ccc(Cl)cc2)N3N1C(=O)N(CCCC(O)=O)C3=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
 B94  B94  '(3S)-3-[[(5R,8S)-5-[2-[2-(4-chlorophenyl)ethanoylamino]ethyl]-2-(4-hydroxy-4-oxo-butyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid'  ligand  69  41  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B94
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
 B94  C1    C   CH3    0  -0.774  -3.5109  -16.8226  -12.0871
 B94  C2    C   C      0   0.401  -2.8905  -15.4919  -11.7670
 B94  O3    O   O      0  -0.389  -1.8847  -15.3851  -11.1047
 B94  C4    C   CH1    0  -0.189  -3.6226  -14.2750  -12.3123
 B94  C5    C   CH2    0  -0.607  -3.2946  -14.0794  -13.7897
 B94  C6    C   C      0   0.426  -4.1859  -13.0142  -14.4780
 B94  O7    O   OC    -1  -0.593  -5.3411  -12.8800  -14.0341
 B94  O8    O   O      0  -0.601  -3.6682  -12.4196  -15.4407
 B94  N9    N   NH1    0  -0.619  -3.2730  -13.0869  -11.5782
 B94  C10   C   C      0   0.540  -3.8111  -12.7848  -10.3898
 B94  O11   O   O      0  -0.464  -4.7238  -13.4044   -9.8727
 B94  C12   C   CR16   0  -0.258  -3.1993  -11.5538   -9.6975
 B94  C13   C   CR16   0  -0.221  -3.5135  -10.2979  -10.4504
 B94  C14   C   CR16   0  -0.215  -2.5901   -9.5399  -11.0264
 B94  C15   C   CR16   0  -0.139  -1.1264   -9.8536  -11.0214
 B94  C16   C   CH2    0  -0.456  -0.3144   -8.8341  -10.2132
 B94  N29   N   N      0  -0.397  -0.9736  -11.2352  -10.5990
 B94  N30   N   N      0  -0.371  -1.7642  -11.6557   -9.5284
 B94  C31   C   CR5    0   0.738  -1.1701  -12.7590   -8.9680
 B94  O32   O   O      0  -0.469  -1.6506  -13.4824   -8.1263
 B94  N33   N   NR5    0  -0.587   0.0592  -12.8658   -9.5707
 B94  C34   C   CH2    0  -0.299   1.0587  -13.8565   -9.2200
 B94  C35   C   CH2    0  -0.421   2.0256  -13.3668   -8.1527
 B94  C36   C   CH2    0  -0.581   3.0176  -14.4528   -7.7709
 B94  C37   C   C      0   0.412   4.0596  -14.0501   -6.7061
 B94  O38   O   O      0  -0.620   4.6575  -14.9921   -6.1473
 B94  O39   O   OC    -1  -0.603   4.2362  -12.8316   -6.5089
 B94  C40   C   CR5    0   0.739   0.2185  -11.9047  -10.5440
 B94  O41   O   O      0  -0.470   1.2031  -11.6923  -11.2148
 B94  C18   C   CH2    0  -0.287  -0.6218   -8.7931   -8.7186
 B94  N5    N   NH1    0  -0.604   0.1767   -7.7912   -8.0465
 B94  C19   C   C      0   0.509  -0.1877   -6.5732   -7.6037
 B94  C20   C   CH2    0  -0.632  -1.6536   -6.1907   -7.7135
 B94  O9    O   O      0  -0.489   0.6299   -5.7943   -7.1321
 B94  C21   C   CR6    0   0.106  -2.0618   -5.8456   -9.1241
 B94  C22   C   CR16   0  -0.283  -1.2804   -4.9963   -9.9054
 B94  C23   C   CR16   0  -0.193  -1.6590   -4.6571  -11.1943
 B94  C24   C   CR6    0  -0.059  -2.8414   -5.1677  -11.7088
 B94  C25   C   CR16   0  -0.199  -3.6439   -6.0026  -10.9502
 B94  C26   C   CR16   0  -0.314  -3.2435   -6.3395   -9.6645
 B94  CL1   CL  CL     0  -0.130  -3.3200   -4.7508  -13.3221
 B94  H1    H   HCH3   0   0.264  -2.7755  -17.6241  -12.0629
 B94  H1A   H   HCH3   0   0.275  -4.2668  -17.0299  -11.3246
 B94  H1B   H   HCH3   0   0.257  -4.0251  -16.8246  -13.0472
 B94  H4    H   HCH1   0   0.269  -4.6982  -14.4466  -12.2286
 B94  H5    H   HCH2   0   0.234  -2.2361  -13.8304  -13.9083
 B94  H5A   H   HCH2   0   0.259  -3.4422  -15.0246  -14.3219
 B94  HN9   H   HNH1   0   0.408  -2.5089  -12.5292  -11.9315
 B94  H12   H   HCR6   0   0.323  -3.6428  -11.4976   -8.7022
 B94  H13   H   HCR6   0   0.286  -4.5605  -10.0279  -10.5024
 B94  H14   H   HCR6   0   0.286  -2.8751   -8.6287  -11.5355
 B94  H15   H   HCR6   0   0.307  -0.7715   -9.8125  -12.0538
 B94  H16   H   HCH2   0   0.259   0.7498   -9.0320  -10.3609
 B94  H16A  H   HCH2   0   0.260  -0.5098   -7.8495  -10.6466
 B94  H34   H   HCH2   0   0.260   0.5296  -14.7491   -8.8861
 B94  H34A  H   HCH2   0   0.261   1.5927  -14.1269  -10.1314
 B94  H35   H   HCH2   0   0.223   2.5538  -12.4855   -8.5202
 B94  H35A  H   HCH2   0   0.221   1.4574  -13.0498   -7.2740
 B94  H36   H   HCH2   0   0.214   2.4816  -15.3419   -7.4248
 B94  H36A  H   HCH2   0   0.224   3.5635  -14.7772   -8.6661
 B94  H22   H   HCH2   0   0.258  -1.6790   -8.6011   -8.5450
 B94  H23   H   HCH2   0   0.263  -0.4047   -9.7561   -8.2542
 B94  H24   H   HNH1   0   0.390   1.1661   -7.9875   -7.9823
 B94  H25   H   HCH2   0   0.281  -2.2967   -6.9810   -7.3229
 B94  H26   H   HCH2   0   0.291  -1.7991   -5.3223   -7.0691
 B94  H27   H   HCR6   0   0.262  -0.3610   -4.5829   -9.5088
 B94  H28   H   HCR6   0   0.279  -1.0387   -3.9998  -11.7885
 B94  H29   H   HCR6   0   0.283  -4.5666   -6.3979  -11.3537
 B94  H30   H   HCR6   0   0.268  -3.8676   -7.0035   -9.0785

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
 B94  C2   C1    single    1.503  0.020  1.503
 B94  C2   C4    single    1.521  0.020  1.521
 B94  O3   C2    double    1.209  0.020  1.209
 B94  C4   N9    single    1.440  0.020  1.440
 B94  C5   C4    single    1.526  0.020  1.526
 B94  C5   C6    single    1.550  0.020  1.550
 B94  C6   O7    deloc     1.245  0.020  1.245
 B94  O8   C6    deloc     1.244  0.020  1.244
 B94  N9   C10   single    1.339  0.020  1.339
 B94  C10  O11   double    1.218  0.020  1.218
 B94  C10  C12   single    1.539  0.020  1.539
 B94  C12  N30   single    1.449  0.020  1.449
 B94  C13  C12   single    1.498  0.020  1.498
 B94  C13  C14   double    1.326  0.020  1.326
 B94  C14  C15   single    1.497  0.020  1.497
 B94  C15  N29   single    1.453  0.020  1.453
 B94  C15  C16   single    1.534  0.020  1.534
 B94  N29  C40   single    1.368  0.020  1.368
 B94  N30  N29   single    1.396  0.020  1.396
 B94  N30  C31   single    1.373  0.020  1.373
 B94  C31  N33   single    1.373  0.020  1.373
 B94  O32  C31   double    1.209  0.020  1.209
 B94  N33  C40   single    1.377  0.020  1.377
 B94  N33  C34   single    1.450  0.020  1.450
 B94  C35  C34   single    1.521  0.020  1.521
 B94  C35  C36   single    1.520  0.020  1.520
 B94  C36  C37   single    1.543  0.020  1.543
 B94  C37  O39   deloc     1.247  0.020  1.247
 B94  O38  C37   deloc     1.248  0.020  1.248
 B94  C40  O41   double    1.210  0.020  1.210
 B94  C16  C18   single    1.526  0.020  1.526
 B94  C18  N5    single    1.447  0.020  1.447
 B94  N5   C19   single    1.346  0.020  1.346
 B94  C19  C20   single    1.519  0.020  1.519
 B94  C19  O9    double    1.224  0.020  1.224
 B94  C20  C21   single    1.508  0.020  1.508
 B94  C21  C22   aromatic  1.394  0.020  1.394
 B94  C21  C26   aromatic  1.390  0.020  1.390
 B94  C22  C23   aromatic  1.386  0.020  1.386
 B94  C23  C24   aromatic  1.387  0.020  1.387
 B94  C24  C25   aromatic  1.384  0.020  1.384
 B94  C25  C26   aromatic  1.388  0.020  1.388
 B94  C24  CL1   single    1.734  0.020  1.734
 B94  C1   H1    single    0.970  0.020  1.090
 B94  C1   H1A   single    0.970  0.020  1.090
 B94  C1   H1B   single    0.970  0.020  1.090
 B94  C4   H4    single    0.970  0.020  1.090
 B94  C5   H5    single    0.970  0.020  1.090
 B94  C5   H5A   single    0.970  0.020  1.090
 B94  N9   HN9   single    0.860  0.020  1.020
 B94  C12  H12   single    0.970  0.020  1.090
 B94  C13  H13   single    0.930  0.020  1.080
 B94  C14  H14   single    0.930  0.020  1.080
 B94  C15  H15   single    0.970  0.020  1.090
 B94  C16  H16   single    0.970  0.020  1.090
 B94  C16  H16A  single    0.970  0.020  1.090
 B94  C34  H34   single    0.970  0.020  1.090
 B94  C34  H34A  single    0.970  0.020  1.090
 B94  C35  H35   single    0.970  0.020  1.090
 B94  C35  H35A  single    0.970  0.020  1.090
 B94  C36  H36   single    0.970  0.020  1.090
 B94  C36  H36A  single    0.970  0.020  1.090
 B94  C18  H22   single    0.970  0.020  1.090
 B94  C18  H23   single    0.970  0.020  1.090
 B94  N5   H24   single    0.860  0.020  1.020
 B94  C20  H25   single    0.970  0.020  1.090
 B94  C20  H26   single    0.970  0.020  1.090
 B94  C22  H27   single    0.930  0.020  1.080
 B94  C23  H28   single    0.930  0.020  1.080
 B94  C25  H29   single    0.930  0.020  1.080
 B94  C26  H30   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
 B94  H1B   C1   H1A  106.73  3.000
 B94  H1B   C1   H1   109.72  3.000
 B94  H1A   C1   H1   108.18  3.000
 B94  H1B   C1   C2   112.60  3.000
 B94  H1A   C1   C2   107.74  3.000
 B94  H1    C1   C2   111.62  3.000
 B94  C4    C2   O3   121.74  3.000
 B94  O3    C2   C1   122.58  3.000
 B94  C4    C2   C1   115.68  3.000
 B94  H4    C4   N9   109.25  3.000
 B94  H4    C4   C5   107.82  3.000
 B94  N9    C4   C5   109.62  3.000
 B94  H4    C4   C2   108.70  3.000
 B94  C5    C4   C2   110.25  3.000
 B94  N9    C4   C2   111.13  3.000
 B94  H5A   C5   H5   105.93  3.000
 B94  H5A   C5   C6   107.45  3.000
 B94  H5    C5   C6   110.60  3.000
 B94  H5A   C5   C4   109.33  3.000
 B94  H5    C5   C4   110.01  3.000
 B94  C6    C5   C4   113.22  3.000
 B94  O8    C6   O7   127.62  3.000
 B94  O8    C6   C5   115.64  3.000
 B94  O7    C6   C5   116.70  3.000
 B94  HN9   N9   C10  119.34  3.000
 B94  HN9   N9   C4   117.46  3.000
 B94  C10   N9   C4   122.76  3.000
 B94  C12   C10  O11  120.91  3.000
 B94  C12   C10  N9   114.82  3.000
 B94  O11   C10  N9   124.26  3.000
 B94  H12   C12  N30  107.44  3.000
 B94  H12   C12  C13  109.28  3.000
 B94  N30   C12  C13  109.00  3.000
 B94  H12   C12  C10  106.85  3.000
 B94  C13   C12  C10  111.18  3.000
 B94  N30   C12  C10  112.96  3.000
 B94  H13   C13  C14  120.67  3.000
 B94  H13   C13  C12  115.86  3.000
 B94  C14   C13  C12  123.47  3.000
 B94  H14   C14  C15  115.83  3.000
 B94  H14   C14  C13  120.14  3.000
 B94  C15   C14  C13  124.03  3.000
 B94  H15   C15  N29  106.04  3.000
 B94  H15   C15  C16  107.52  3.000
 B94  N29   C15  C16  115.04  3.000
 B94  H15   C15  C14  107.85  3.000
 B94  C16   C15  C14  112.35  3.000
 B94  N29   C15  C14  107.65  3.000
 B94  H16A  C16  H16  106.48  3.000
 B94  H16A  C16  C18  109.14  3.000
 B94  H16   C16  C18  109.47  3.000
 B94  H16A  C16  C15  107.16  3.000
 B94  H16   C16  C15  108.92  3.000
 B94  C18   C16  C15  115.29  3.000
 B94  C40   N29  N30  108.37  3.000
 B94  N30   N29  C15  116.74  3.000
 B94  C40   N29  C15  124.66  3.000
 B94  C31   N30  N29  108.07  3.000
 B94  C31   N30  C12  122.21  3.000
 B94  N29   N30  C12  116.77  3.000
 B94  N33   C31  O32  127.92  3.000
 B94  O32   C31  N30  126.36  3.000
 B94  N33   C31  N30  105.71  3.000
 B94  C40   N33  C34  124.61  3.000
 B94  C34   N33  C31  124.32  3.000
 B94  C40   N33  C31  111.07  3.000
 B94  H34A  C34  H34  106.90  3.000
 B94  H34A  C34  C35  110.79  3.000
 B94  H34   C34  C35  110.93  3.000
 B94  H34A  C34  N33  107.74  3.000
 B94  H34   C34  N33  107.40  3.000
 B94  C35   C34  N33  112.82  3.000
 B94  H35A  C35  H35  106.74  3.000
 B94  H35A  C35  C36  110.15  3.000
 B94  H35   C35  C36  110.23  3.000
 B94  H35A  C35  C34  109.08  3.000
 B94  H35   C35  C34  109.35  3.000
 B94  C36   C35  C34  111.17  3.000
 B94  H36A  C36  H36  105.16  3.000
 B94  H36A  C36  C37  107.70  3.000
 B94  H36   C36  C37  108.94  3.000
 B94  H36A  C36  C35  109.33  3.000
 B94  H36   C36  C35  109.89  3.000
 B94  C37   C36  C35  115.31  3.000
 B94  O39   C37  O38  126.79  3.000
 B94  O38   C37  C36  115.82  3.000
 B94  O39   C37  C36  117.38  3.000
 B94  O41   C40  N33  127.48  3.000
 B94  O41   C40  N29  126.91  3.000
 B94  N33   C40  N29  105.61  3.000
 B94  H23   C18  H22  106.32  3.000
 B94  H23   C18  N5   107.68  3.000
 B94  H22   C18  N5   109.87  3.000
 B94  H23   C18  C16  110.67  3.000
 B94  H22   C18  C16  110.89  3.000
 B94  N5    C18  C16  111.25  3.000
 B94  H24   N5   C19  114.82  3.000
 B94  H24   N5   C18  115.80  3.000
 B94  C19   N5   C18  129.04  3.000
 B94  O9    C19  C20  120.82  3.000
 B94  O9    C19  N5   121.45  3.000
 B94  C20   C19  N5   117.73  3.000
 B94  H26   C20  H25  106.64  3.000
 B94  H26   C20  C21  109.51  3.000
 B94  H25   C20  C21  109.93  3.000
 B94  H26   C20  C19  106.65  3.000
 B94  H25   C20  C19  111.14  3.000
 B94  C21   C20  C19  112.73  3.000
 B94  C26   C21  C22  118.37  3.000
 B94  C26   C21  C20  120.82  3.000
 B94  C22   C21  C20  120.79  3.000
 B94  H27   C22  C23  118.63  3.000
 B94  H27   C22  C21  120.21  3.000
 B94  C23   C22  C21  121.16  3.000
 B94  H28   C23  C24  120.59  3.000
 B94  H28   C23  C22  120.20  3.000
 B94  C24   C23  C22  119.20  3.000
 B94  CL1   C24  C25  119.66  3.000
 B94  CL1   C24  C23  119.47  3.000
 B94  C25   C24  C23  120.86  3.000
 B94  H29   C25  C26  120.18  3.000
 B94  H29   C25  C24  120.69  3.000
 B94  C26   C25  C24  119.12  3.000
 B94  H30   C26  C25  118.92  3.000
 B94  H30   C26  C21  119.82  3.000
 B94  C25   C26  C21  121.27  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
 B94  CONST_01  C24  C23  C22  C21     0.00   0.0  0
 B94  CONST_02  C24  C25  C26  C21     0.00   0.0  0
 B94  CONST_03  C25  C26  C21  C22     0.00   0.0  0
 B94  CONST_04  C25  C24  C23  C22     0.00   0.0  0
 B94  CONST_05  C26  C21  C22  C23     0.00   0.0  0
 B94  CONST_06  C26  C25  C24  C23     0.00   0.0  0
 B94  CONST_11  C31  N33  C40  N29     0.00   0.0  0
 B94  CONST_12  N33  C31  N30  N29     0.00   0.0  0
 B94  CONST_13  N33  C40  N29  N30     0.00   0.0  0
 B94  CONST_14  C40  N33  C31  N30     0.00   0.0  0
 B94  CONST_15  C40  N29  N30  C31     0.00   0.0  0
 B94  CONST_16  C23  C22  C21  C20   180.00   0.0  0
 B94  CONST_17  C25  C26  C21  C20   180.00   0.0  0
 B94  CONST_18  CL1  C24  C23  C22   180.00   0.0  0
 B94  CONST_19  CL1  C24  C25  C26   180.00   0.0  0
 B94  CONST_22  C34  N33  C40  N29   180.00   0.0  0
 B94  CONST_23  O32  C31  N30  N29   180.00   0.0  0
 B94  CONST_24  O41  C40  N29  N30   180.00   0.0  0
 B94  CONST_25  C34  N33  C31  N30   180.00   0.0  0
 B94  CONST_26  O41  C40  N33  C31   180.00   0.0  0
 B94  CONST_27  C40  N33  C31  O32   180.00   0.0  0
 B94  CONST_28  H28  C23  C22  C21   180.00   0.0  0
 B94  CONST_29  H29  C25  C26  C21   180.00   0.0  0
 B94  CONST_30  H30  C26  C21  C22   180.00   0.0  0
 B94  CONST_31  H27  C22  C23  C24   180.00   0.0  0
 B94  CONST_32  C34  N33  C31  O32     0.00   0.0  0
 B94  CONST_33  O41  C40  N33  C34     0.00   0.0  0
 B94  CONST_34  C12  C10  N9   C4    180.00   0.0  0
 B94  CONST_35  HN9  N9   C10  C12     0.00   0.0  0
 B94  CONST_36  O11  C10  N9   C4      0.00   0.0  0
 B94  CONST_37  C20  C19  N5   C18     0.00   0.0  0
 B94  CONST_38  O9   C19  N5   C18   180.00   0.0  0
 B94  CONST_39  H24  N5   C19  C20   180.00   0.0  0
 B94  Var_01    C15  C14  C13  C12     1.24  30.0  1
 B94  Var_02    C35  C34  N33  C31   -91.31  30.0  3
 B94  Var_03    C22  C21  C20  C19   -46.55  30.0  2
 B94  Var_04    N5   C18  C16  C15  -179.16  30.0  3
 B94  Var_05    C36  C35  C34  N33   177.55  30.0  1
 B94  Var_06    C21  C20  C19  N5    -75.30  30.0  3
 B94  Var_07    O7   C6   C5   C4    -30.40  30.0  3
 B94  Var_08    C19  N5   C18  C16   103.80  30.0  3
 B94  Var_09    C37  C36  C35  C34   179.15  30.0  3
 B94  Var_10    O39  C37  C36  C35   -18.16  30.0  3
 B94  Var_11    H1   C1   C2   O3    -25.36  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
 B94  chir_01  C4   C2   N9   C5   negativ
 B94  chir_02  C12  N30  C10  C13  positiv
 B94  chir_03  C15  N29  C14  C16  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
 B94  plan-1  C20  0.020
 B94  plan-1  C21  0.020
 B94  plan-1  C22  0.020
 B94  plan-1  C23  0.020
 B94  plan-1  C24  0.020
 B94  plan-1  C25  0.020
 B94  plan-1  C26  0.020
 B94  plan-1  CL1  0.020
 B94  plan-1  H27  0.020
 B94  plan-1  H28  0.020
 B94  plan-1  H29  0.020
 B94  plan-1  H30  0.020
 B94  plan-2  C5   0.020
 B94  plan-2  C6   0.020
 B94  plan-2  O7   0.020
 B94  plan-2  O8   0.020
 B94  plan-3  C36  0.020
 B94  plan-3  C37  0.020
 B94  plan-3  O38  0.020
 B94  plan-3  O39  0.020
 B94  plan-4  C4   0.020
 B94  plan-4  N9   0.020
 B94  plan-4  C10  0.020
 B94  plan-4  O11  0.020
 B94  plan-4  C12  0.020
 B94  plan-4  HN9  0.020
 B94  plan-5  C18  0.020
 B94  plan-5  N5   0.020
 B94  plan-5  C19  0.020
 B94  plan-5  C20  0.020
 B94  plan-5  O9   0.020
 B94  plan-5  H24  0.020
 B94  plan-6  C1   0.020
 B94  plan-6  C2   0.020
 B94  plan-6  O3   0.020
 B94  plan-6  C4   0.020
 B94  plan-7  C12  0.020
 B94  plan-7  C15  0.020
 B94  plan-7  N29  0.020
 B94  plan-7  N30  0.020
 B94  plan-7  C31  0.020
 B94  plan-7  O32  0.020
 B94  plan-7  N33  0.020
 B94  plan-7  C34  0.020
 B94  plan-7  C40  0.020
 B94  plan-7  O41  0.020

