# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 19:52:01 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CN(C(=O)CCC(=O)N1CCC[C@H](C1)C(O)=O)c2ccc(Cl)cc2[C@H](O)c3ccccc3Cl
#
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
 D99  D99  '(3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid'  ligand  70  37  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_D99
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
 D99  C1    C   CR6    0   0.269   2.2709   0.9675  -0.5599
 D99  N1    N   NT     0  -0.592   1.0346   1.0976   0.1314
 D99  O1    O   OH1    0  -0.642   3.7533   0.1102   2.3049
 D99  CL1   CL  CL     0  -0.113   1.6610  -2.5633  -0.5110
 D99  C2    C   CR16   0  -0.263   2.4535   1.6460  -1.7600
 D99  N2    N   NT     0  -0.455  -4.8124  -0.8639  -0.0803
 D99  O2    O   O      0  -0.475   0.0040  -0.0103  -1.5394
 D99  CL2   CL  CL     0  -0.125   6.1685   0.6696  -2.7964
 D99  C3    C   CR16   0  -0.237   3.6421   1.5638  -2.4612
 D99  O3    O   O      0  -0.512  -3.8524   0.4718   1.4626
 D99  C4    C   CR6    0  -0.026   4.6646   0.7845  -1.9444
 D99  O4    O   O      0  -0.612  -9.3357   0.7394  -0.5142
 D99  C5    C   CR16   0  -0.255   4.4990   0.0878  -0.7625
 D99  O5    O   OC    -1  -0.605  -8.6145  -0.0391   1.4413
 D99  C6    C   CR6    0   0.092   3.2960   0.1586  -0.0640
 D99  C7    C   CH1    0  -0.085   3.1759  -0.6087   1.2416
 D99  C8    C   CR6    0   0.178   3.7462  -2.0104   1.1212
 D99  C9    C   CR6    0  -0.107   3.1168  -2.9748   0.3371
 D99  C10   C   CR16   0  -0.203   3.6143  -4.2617   0.2131
 D99  C11   C   CR16   0  -0.276   4.7755  -4.6097   0.8877
 D99  C12   C   CR16   0  -0.229   5.4188  -3.6713   1.6793
 D99  C13   C   CR16   0  -0.333   4.9018  -2.3883   1.7964
 D99  C14   C   C      0   0.577  -0.0664   0.5233  -0.4466
 D99  C15   C   CH2    0  -0.608  -1.3583   0.5410   0.3444
 D99  C16   C   CH2    0  -0.595  -2.4722  -0.2016  -0.3707
 D99  C17   C   C      0   0.575  -3.7709  -0.1643   0.4168
 D99  C18   C   CH2    0  -0.292  -6.1359  -0.7471   0.5184
 D99  C19   C   CH1    0  -0.394  -7.0504   0.1045  -0.3581
 D99  C20   C   CH2    0  -0.428  -7.0947  -0.4627  -1.7777
 D99  C21   C   CH2    0  -0.427  -5.6967  -0.6788  -2.3472
 D99  C22   C   CH2    0  -0.325  -4.8381  -1.4936  -1.3892
 D99  C23   C   C      0   0.435  -8.4603   0.2763   0.2439
 D99  C24   C   CH2    0  -0.315   1.0071   1.8454   1.3865
 D99  C25   C   CT     0  -0.094   1.0719   3.3835   1.2922
 D99  C26   C   CH3    0  -0.657   0.0384   3.9396   0.3159
 D99  C27   C   CH3    0  -0.644   0.7673   3.8982   2.7022
 D99  C28   C   CH3    0  -0.651   2.4707   3.8654   0.8961
 D99  HO1   H   HOH1   0   0.458   4.5859   0.5021   2.0198
 D99  H2    H   HCR6   0   0.275   1.6564   2.2650  -2.1503
 D99  H3    H   HCR6   0   0.284   3.7671   2.1017  -3.3906
 D99  H5    H   HCR6   0   0.282   5.3021  -0.5400  -0.3960
 D99  H7    H   HCH1   0   0.271   2.1167  -0.7113   1.4920
 D99  H10   H   HCR6   0   0.280   3.0993  -4.9854  -0.4039
 D99  H11   H   HCR6   0   0.268   5.1673  -5.6137   0.7943
 D99  H12   H   HCR6   0   0.263   6.3229  -3.9349   2.2116
 D99  H13   H   HCR6   0   0.259   5.4079  -1.6745   2.4319
 D99  H15   H   HCH2   0   0.277  -1.1803   0.0902   1.3237
 D99  H15A  H   HCH2   0   0.277  -1.6584   1.5712   0.5443
 D99  H16   H   HCH2   0   0.272  -2.6434   0.2334  -1.3590
 D99  H16A  H   HCH2   0   0.272  -2.1748  -1.2374  -0.5475
 D99  H18   H   HCH2   0   0.225  -6.5485  -1.7563   0.6241
 D99  H18A  H   HCH2   0   0.249  -6.0421  -0.3294   1.5146
 D99  H19   H   HCH1   0   0.229  -6.6040   1.1084  -0.4168
 D99  H20   H   HCH2   0   0.207  -7.6274  -1.4212  -1.7647
 D99  H20A  H   HCH2   0   0.231  -7.6681   0.2007  -2.4255
 D99  H21   H   HCH2   0   0.233  -5.7510  -1.1921  -3.3103
 D99  H21A  H   HCH2   0   0.219  -5.2097   0.2854  -2.5274
 D99  H22   H   HCH2   0   0.269  -3.8331  -1.6262  -1.7801
 D99  H22A  H   HCH2   0   0.240  -5.2622  -2.4963  -1.2728
 D99  H24   H   HCH2   0   0.266   0.1030   1.5658   1.9230
 D99  H24A  H   HCH2   0   0.274   1.8352   1.5092   2.0115
 D99  H26   H   HCH3   0   0.228  -0.9777   3.6400   0.5816
 D99  H26A  H   HCH3   0   0.237   0.0670   5.0310   0.3203
 D99  H26B  H   HCH3   0   0.229   0.2247   3.6173  -0.7103
 D99  H27   H   HCH3   0   0.227   1.4730   3.4962   3.4331
 D99  H27A  H   HCH3   0   0.232   0.8389   4.9866   2.7403
 D99  H27B  H   HCH3   0   0.227  -0.2390   3.6209   3.0237
 D99  H28   H   HCH3   0   0.237   2.7187   3.6300  -0.1374
 D99  H28A  H   HCH3   0   0.229   2.5419   4.9494   1.0074
 D99  H28B  H   HCH3   0   0.222   3.2378   3.4152   1.5305

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
 D99  C1   N1    single    1.422  0.020  1.422
 D99  C1   C2    aromatic  1.391  0.020  1.391
 D99  C1   C6    aromatic  1.397  0.020  1.397
 D99  N1   C14   single    1.370  0.020  1.370
 D99  N1   C24   single    1.461  0.020  1.461
 D99  O1   C7    single    1.407  0.020  1.407
 D99  CL1  C9    single    1.734  0.020  1.734
 D99  C2   C3    aromatic  1.383  0.020  1.383
 D99  N2   C17   single    1.350  0.020  1.350
 D99  N2   C18   single    1.457  0.020  1.457
 D99  N2   C22   single    1.453  0.020  1.453
 D99  O2   C14   double    1.218  0.020  1.218
 D99  CL2  C4    single    1.732  0.020  1.732
 D99  C3   C4    aromatic  1.386  0.020  1.386
 D99  O3   C17   double    1.227  0.020  1.227
 D99  C4   C5    aromatic  1.382  0.020  1.382
 D99  O4   C23   deloc     1.247  0.020  1.247
 D99  C5   C6    aromatic  1.393  0.020  1.393
 D99  O5   C23   deloc     1.248  0.020  1.248
 D99  C6   C7    single    1.519  0.020  1.519
 D99  C7   C8    single    1.518  0.020  1.518
 D99  C8   C9    aromatic  1.393  0.020  1.393
 D99  C8   C13   aromatic  1.391  0.020  1.391
 D99  C9   C10   aromatic  1.385  0.020  1.385
 D99  C10  C11   aromatic  1.387  0.020  1.387
 D99  C11  C12   aromatic  1.386  0.020  1.386
 D99  C12  C13   aromatic  1.388  0.020  1.388
 D99  C14  C15   single    1.515  0.020  1.515
 D99  C15  C16   single    1.518  0.020  1.518
 D99  C16  C17   single    1.519  0.020  1.519
 D99  C18  C19   single    1.526  0.020  1.526
 D99  C19  C20   single    1.529  0.020  1.529
 D99  C19  C23   single    1.543  0.020  1.543
 D99  C20  C21   single    1.525  0.020  1.525
 D99  C21  C22   single    1.523  0.020  1.523
 D99  C24  C25   single    1.542  0.020  1.542
 D99  C25  C26   single    1.527  0.020  1.527
 D99  C25  C27   single    1.532  0.020  1.532
 D99  C25  C28   single    1.532  0.020  1.532
 D99  O1   HO1   single    0.850  0.020  0.980
 D99  C2   H2    single    0.930  0.020  1.080
 D99  C3   H3    single    0.930  0.020  1.080
 D99  C5   H5    single    0.930  0.020  1.080
 D99  C7   H7    single    0.970  0.020  1.090
 D99  C10  H10   single    0.930  0.020  1.080
 D99  C11  H11   single    0.930  0.020  1.080
 D99  C12  H12   single    0.930  0.020  1.080
 D99  C13  H13   single    0.930  0.020  1.080
 D99  C15  H15   single    0.970  0.020  1.090
 D99  C15  H15A  single    0.970  0.020  1.090
 D99  C16  H16   single    0.970  0.020  1.090
 D99  C16  H16A  single    0.970  0.020  1.090
 D99  C18  H18   single    0.970  0.020  1.090
 D99  C18  H18A  single    0.970  0.020  1.090
 D99  C19  H19   single    0.970  0.020  1.090
 D99  C20  H20   single    0.970  0.020  1.090
 D99  C20  H20A  single    0.970  0.020  1.090
 D99  C21  H21   single    0.970  0.020  1.090
 D99  C21  H21A  single    0.970  0.020  1.090
 D99  C22  H22   single    0.970  0.020  1.090
 D99  C22  H22A  single    0.970  0.020  1.090
 D99  C24  H24   single    0.970  0.020  1.090
 D99  C24  H24A  single    0.970  0.020  1.090
 D99  C26  H26   single    0.970  0.020  1.090
 D99  C26  H26A  single    0.970  0.020  1.090
 D99  C26  H26B  single    0.970  0.020  1.090
 D99  C27  H27   single    0.970  0.020  1.090
 D99  C27  H27A  single    0.970  0.020  1.090
 D99  C27  H27B  single    0.970  0.020  1.090
 D99  C28  H28   single    0.970  0.020  1.090
 D99  C28  H28A  single    0.970  0.020  1.090
 D99  C28  H28B  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
 D99  C6    C1   C2    119.51  3.000
 D99  C6    C1   N1    121.22  3.000
 D99  C2    C1   N1    119.27  3.000
 D99  C24   N1   C14   124.19  3.000
 D99  C24   N1   C1    118.73  3.000
 D99  C14   N1   C1    117.08  3.000
 D99  HO1   O1   C7    109.80  3.000
 D99  H2    C2   C3    118.97  3.000
 D99  H2    C2   C1    119.58  3.000
 D99  C3    C2   C1    121.44  3.000
 D99  C22   N2   C18   112.88  3.000
 D99  C22   N2   C17   124.77  3.000
 D99  C18   N2   C17   120.53  3.000
 D99  H3    C3   C4    121.01  3.000
 D99  H3    C3   C2    120.39  3.000
 D99  C4    C3   C2    118.61  3.000
 D99  C5    C4   C3    120.94  3.000
 D99  C5    C4   CL2   119.42  3.000
 D99  C3    C4   CL2   119.64  3.000
 D99  H5    C5   C6    120.01  3.000
 D99  H5    C5   C4    119.52  3.000
 D99  C6    C5   C4    120.45  3.000
 D99  C7    C6   C5    118.27  3.000
 D99  C7    C6   C1    122.66  3.000
 D99  C5    C6   C1    119.03  3.000
 D99  H7    C7   C8    107.19  3.000
 D99  H7    C7   C6    108.72  3.000
 D99  C8    C7   C6    111.63  3.000
 D99  H7    C7   O1    105.80  3.000
 D99  C8    C7   O1    112.17  3.000
 D99  C6    C7   O1    111.03  3.000
 D99  C13   C8   C9    117.42  3.000
 D99  C13   C8   C7    121.64  3.000
 D99  C9    C8   C7    120.93  3.000
 D99  C10   C9   C8    122.09  3.000
 D99  C10   C9   CL1   118.56  3.000
 D99  C8    C9   CL1   119.35  3.000
 D99  H10   C10  C11   120.54  3.000
 D99  H10   C10  C9    120.11  3.000
 D99  C11   C10  C9    119.35  3.000
 D99  H11   C11  C12   120.63  3.000
 D99  H11   C11  C10   119.61  3.000
 D99  C12   C11  C10   119.76  3.000
 D99  H12   C12  C13   119.67  3.000
 D99  H12   C12  C11   120.26  3.000
 D99  C13   C12  C11   120.07  3.000
 D99  H13   C13  C12   119.04  3.000
 D99  H13   C13  C8    119.65  3.000
 D99  C12   C13  C8    121.31  3.000
 D99  C15   C14  O2    121.52  3.000
 D99  C15   C14  N1    117.41  3.000
 D99  O2    C14  N1    121.05  3.000
 D99  H15A  C15  H15   105.67  3.000
 D99  H15A  C15  C16   110.27  3.000
 D99  H15   C15  C16   109.88  3.000
 D99  H15A  C15  C14   109.94  3.000
 D99  H15   C15  C14   108.91  3.000
 D99  C16   C15  C14   111.97  3.000
 D99  H16A  C16  H16   105.88  3.000
 D99  H16A  C16  C17   109.88  3.000
 D99  H16   C16  C17   108.96  3.000
 D99  H16A  C16  C15   109.91  3.000
 D99  H16   C16  C15   110.25  3.000
 D99  C17   C16  C15   111.79  3.000
 D99  C16   C17  O3    120.75  3.000
 D99  C16   C17  N2    117.13  3.000
 D99  O3    C17  N2    122.11  3.000
 D99  H18A  C18  H18   107.38  3.000
 D99  H18A  C18  C19   111.38  3.000
 D99  H18   C18  C19   110.11  3.000
 D99  H18A  C18  N2    109.25  3.000
 D99  H18   C18  N2    107.93  3.000
 D99  C19   C18  N2    110.67  3.000
 D99  H19   C19  C23   106.86  3.000
 D99  H19   C19  C20   107.49  3.000
 D99  C23   C19  C20   112.15  3.000
 D99  H19   C19  C18   107.26  3.000
 D99  C23   C19  C18   112.68  3.000
 D99  C20   C19  C18   110.09  3.000
 D99  H20A  C20  H20   106.47  3.000
 D99  H20A  C20  C21   110.27  3.000
 D99  H20   C20  C21   109.02  3.000
 D99  H20A  C20  C19   109.95  3.000
 D99  H20   C20  C19   109.10  3.000
 D99  C21   C20  C19   111.88  3.000
 D99  H21A  C21  H21   106.90  3.000
 D99  H21A  C21  C22   108.90  3.000
 D99  H21   C21  C22   109.34  3.000
 D99  H21A  C21  C20   110.14  3.000
 D99  H21   C21  C20   110.49  3.000
 D99  C22   C21  C20   110.96  3.000
 D99  H22A  C22  H22   106.54  3.000
 D99  H22A  C22  C21   109.79  3.000
 D99  H22   C22  C21   111.13  3.000
 D99  H22A  C22  N2    107.94  3.000
 D99  H22   C22  N2    111.15  3.000
 D99  C21   C22  N2    110.18  3.000
 D99  C19   C23  O5    117.34  3.000
 D99  C19   C23  O4    116.46  3.000
 D99  O5    C23  O4    126.18  3.000
 D99  H24A  C24  H24   105.62  3.000
 D99  H24A  C24  C25   108.09  3.000
 D99  H24   C24  C25   108.75  3.000
 D99  H24A  C24  N1    108.67  3.000
 D99  H24   C24  N1    107.92  3.000
 D99  C25   C24  N1    117.19  3.000
 D99  C28   C25  C27   108.30  3.000
 D99  C28   C25  C26   109.77  3.000
 D99  C27   C25  C26   109.37  3.000
 D99  C28   C25  C24   111.59  3.000
 D99  C27   C25  C24   105.69  3.000
 D99  C26   C25  C24   111.96  3.000
 D99  H26B  C26  H26A  107.12  3.000
 D99  H26B  C26  H26   107.85  3.000
 D99  H26A  C26  H26   107.32  3.000
 D99  H26B  C26  C25   112.21  3.000
 D99  H26A  C26  C25   110.11  3.000
 D99  H26   C26  C25   111.98  3.000
 D99  H27B  C27  H27A  107.66  3.000
 D99  H27B  C27  H27   107.74  3.000
 D99  H27A  C27  H27   107.53  3.000
 D99  H27B  C27  C25   111.64  3.000
 D99  H27A  C27  C25   110.75  3.000
 D99  H27   C27  C25   111.33  3.000
 D99  H28B  C28  H28A  107.70  3.000
 D99  H28B  C28  H28   107.59  3.000
 D99  H28A  C28  H28   107.25  3.000
 D99  H28B  C28  C25   111.19  3.000
 D99  H28A  C28  C25   110.22  3.000
 D99  H28   C28  C25   112.68  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
 D99  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 D99  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 D99  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 D99  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 D99  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 D99  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 D99  CONST_07  C11  C10  C9   C8      0.00   0.0  0
 D99  CONST_08  C11  C12  C13  C8      0.00   0.0  0
 D99  CONST_09  C12  C13  C8   C9      0.00   0.0  0
 D99  CONST_10  C12  C11  C10  C9      0.00   0.0  0
 D99  CONST_11  C13  C8   C9   C10     0.00   0.0  0
 D99  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 D99  CONST_13  C3   C2   C1   N1    180.00   0.0  0
 D99  CONST_14  C5   C6   C1   N1    180.00   0.0  0
 D99  CONST_15  C13  C8   C9   CL1   180.00   0.0  0
 D99  CONST_16  C11  C10  C9   CL1   180.00   0.0  0
 D99  CONST_17  C7   C6   C1   C2    180.00   0.0  0
 D99  CONST_18  CL2  C4   C3   C2    180.00   0.0  0
 D99  CONST_19  C6   C5   C4   CL2   180.00   0.0  0
 D99  CONST_20  C7   C6   C5   C4    180.00   0.0  0
 D99  CONST_21  C10  C9   C8   C7    180.00   0.0  0
 D99  CONST_22  C12  C13  C8   C7    180.00   0.0  0
 D99  CONST_23  H3   C3   C2   C1    180.00   0.0  0
 D99  CONST_24  H5   C5   C6   C1    180.00   0.0  0
 D99  CONST_25  H2   C2   C3   C4    180.00   0.0  0
 D99  CONST_26  H10  C10  C9   C8    180.00   0.0  0
 D99  CONST_27  H12  C12  C13  C8    180.00   0.0  0
 D99  CONST_28  H13  C13  C8   C9    180.00   0.0  0
 D99  CONST_29  H11  C11  C10  C9    180.00   0.0  0
 D99  CONST_30  C18  N2   C17  O3      0.00   0.0  0
 D99  CONST_31  C22  N2   C17  O3    180.00   0.0  0
 D99  CONST_32  C18  N2   C17  C16   180.00   0.0  0
 D99  CONST_33  C22  N2   C17  C16     0.00   0.0  0
 D99  CONST_38  O2   C14  N1   C1      0.00   0.0  0
 D99  CONST_39  C15  C14  N1   C1    180.00   0.0  0
 D99  CONST_40  C24  N1   C14  O2    180.00   0.0  0
 D99  CONST_41  C24  N1   C14  C15     0.00   0.0  0
 D99  Var_01    C20  C21  C22  N2    -54.81  30.0  1
 D99  Var_02    C21  C22  N2   C18    60.13  30.0  1
 D99  Var_03    C22  N2   C18  C19   -60.58  30.0  1
 D99  Var_04    C22  C21  C20  C19    51.86  30.0  1
 D99  Var_05    C25  C24  N1   C1     75.54  30.0  3
 D99  Var_06    C15  C16  C17  N2   -175.94  30.0  1
 D99  Var_07    C16  C15  C14  N1   -176.42  30.0  3
 D99  Var_08    C26  C25  C24  N1     50.83  30.0  3
 D99  Var_09    C17  C16  C15  C14  -179.19  30.0  3
 D99  Var_10    H26  C26  C25  C24    57.06  30.0  3
 D99  Var_11    H27  C27  C25  C24    57.71  30.0  3
 D99  Var_12    H28  C28  C25  C24    70.25  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
 D99  chir_01  C7   O1   C6   C8   negativ
 D99  chir_02  C19  C18  C20  C23  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
 D99  plan-1  C1   0.020
 D99  plan-1  N1   0.020
 D99  plan-1  C2   0.020
 D99  plan-1  CL2  0.020
 D99  plan-1  C3   0.020
 D99  plan-1  C4   0.020
 D99  plan-1  C5   0.020
 D99  plan-1  C6   0.020
 D99  plan-1  C7   0.020
 D99  plan-1  H2   0.020
 D99  plan-1  H3   0.020
 D99  plan-1  H5   0.020
 D99  plan-2  CL1  0.020
 D99  plan-2  C7   0.020
 D99  plan-2  C8   0.020
 D99  plan-2  C9   0.020
 D99  plan-2  C10  0.020
 D99  plan-2  C11  0.020
 D99  plan-2  C12  0.020
 D99  plan-2  C13  0.020
 D99  plan-2  H10  0.020
 D99  plan-2  H11  0.020
 D99  plan-2  H12  0.020
 D99  plan-2  H13  0.020
 D99  plan-3  N2   0.020
 D99  plan-3  O3   0.020
 D99  plan-3  C16  0.020
 D99  plan-3  C17  0.020
 D99  plan-3  C18  0.020
 D99  plan-3  C22  0.020
 D99  plan-4  C1   0.020
 D99  plan-4  N1   0.020
 D99  plan-4  O2   0.020
 D99  plan-4  C14  0.020
 D99  plan-4  C15  0.020
 D99  plan-4  C24  0.020
 D99  plan-5  O4   0.020
 D99  plan-5  O5   0.020
 D99  plan-5  C19  0.020
 D99  plan-5  C23  0.020

