# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 19:27:08 2021
#   Inital geometry file: a 170 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc2ccc(cc2)[N+]([O-])=O)CC(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
 DOF  DOF  '2,2',2'',2'''-[(2S)-2-(4-nitrobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl]tetraacetic acid'  ligand  71  38  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DOF
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
 DOF  C1    C  CH1    0  -0.126  -11.9505  14.2915  35.8352
 DOF  C2    C  CH2    0  -0.253  -12.5190  13.0548  36.5282
 DOF  C3    C  CH2    0  -0.281  -12.4330  11.6192  38.4574
 DOF  C4    C  CH2    0  -0.297  -11.4003  10.5850  38.0372
 DOF  C5    C  CH2    0  -0.285   -9.0515  10.2044  37.6538
 DOF  C6    C  CH2    0  -0.287   -8.8410  10.8404  36.2881
 DOF  C7    C  CH2    0  -0.275   -8.5361  12.8830  35.0489
 DOF  C8    C  CH2    0  -0.311   -9.9727  13.3062  34.7705
 DOF  C10   C  C      0   0.581   -8.9443  15.9642  36.6647
 DOF  C12   C  C      0   0.579  -11.9362  15.0480  39.2563
 DOF  C14   C  C      0   0.571   -9.8092  11.9032  40.7313
 DOF  C16   C  C      0   0.573   -6.8130  12.8272  38.1829
 DOF  C17   C  CH2    0  -0.543  -12.6846  14.5202  34.4852
 DOF  C18   C  CR6    0   0.166  -14.1103  14.9410  34.6649
 DOF  C19   C  CR16   0  -0.310  -15.1682  14.0944  34.3357
 DOF  C20   C  CR16   0  -0.252  -16.4833  14.4768  34.5289
 DOF  C21   C  CR6    0   0.231  -16.7434  15.7303  35.0647
 DOF  C22   C  CR16   0  -0.252  -15.7139  16.6004  35.3998
 DOF  C23   C  CR16   0  -0.300  -14.4079  16.1977  35.1952
 DOF  N1    N  NT     0  -0.337  -10.5064  14.2715  35.7029
 DOF  N2    N  NT     0  -0.346  -12.2164  12.9557  37.9361
 DOF  N3    N  NT     0  -0.344  -10.0535  10.8474  38.4803
 DOF  N4    N  NT     0  -0.343   -8.3247  12.1877  36.3033
 DOF  N5    N  N      1   0.329  -18.1183  16.1416  35.2753
 DOF  O1    O  O      0  -0.416   -8.1316  15.2422  37.1750
 DOF  O2    O  OH1    0  -0.613   -9.0133  17.2728  36.9284
 DOF  O3    O  O      0  -0.421  -11.0235  15.5535  38.6597
 DOF  O4    O  OH1    0  -0.611  -12.3227  15.4626  40.4662
 DOF  O5    O  O      0  -0.418  -10.4369  12.9126  40.5568
 DOF  O6    O  OH1    0  -0.614   -9.0272  11.7215  41.8015
 DOF  O7    O  O      0  -0.416   -7.5385  12.6213  39.1174
 DOF  O8    O  OH1    0  -0.614   -5.6704  13.5135  38.2995
 DOF  O9    O  O      0  -0.384  -18.9988  15.3741  34.9605
 DOF  O10   O  O     -1  -0.384  -18.3205  17.2330  35.7562
 DOF  HC1   H  HCH1   0   0.240  -12.1816  15.1499  36.4687
 DOF  HC21  H  HCH2   0   0.231  -12.1452  12.1630  36.0222
 DOF  HC22  H  HCH2   0   0.196  -13.6113  13.0459  36.3612
 DOF  HC31  H  HCH2   0   0.229  -12.4460  11.6744  39.5454
 DOF  HC32  H  HCH2   0   0.183  -13.4226  11.2205  38.1670
 DOF  HC41  H  HCH2   0   0.225  -11.3994  10.4957  36.9499
 DOF  HC42  H  HCH2   0   0.189  -11.7674   9.6074  38.4029
 DOF  HC51  H  HCH2   0   0.227   -8.1027  10.2079  38.1909
 DOF  HC52  H  HCH2   0   0.186   -9.2833   9.1390  37.4743
 DOF  HC61  H  HCH2   0   0.224   -9.7859  10.8405  35.7427
 DOF  HC62  H  HCH2   0   0.183   -8.1787  10.1574  35.7227
 DOF  HC71  H  HCH2   0   0.229   -7.9097  13.7742  35.0396
 DOF  HC72  H  HCH2   0   0.183   -8.2087  12.2822  34.1806
 DOF  HC81  H  HCH2   0   0.231  -10.6147  12.4252  34.7637
 DOF  HC82  H  HCH2   0   0.196   -9.9826  13.6831  33.7327
 DOF  HC91  H  HCH2   0   0.256   -9.3901  15.7011  34.6274
 DOF  HC92  H  HCH2   0   0.252  -10.7109  16.3521  35.5483
 DOF  H111  H  HCH2   0   0.245  -13.6538  14.4908  38.1781
 DOF  H112  H  HCH2   0   0.258  -13.3763  13.5193  39.5883
 DOF  H131  H  HCH2   0   0.244  -10.6347  10.0103  40.3334
 DOF  H132  H  HCH2   0   0.254   -8.9218  10.0981  40.0675
 DOF  H151  H  HCH2   0   0.247   -6.4521  11.3148  36.7676
 DOF  H152  H  HCH2   0   0.255   -6.3748  12.9191  36.1106
 DOF  H171  H  HCH2   0   0.253  -12.6394  13.6169  33.8721
 DOF  H172  H  HCH2   0   0.267  -12.1568  15.3018  33.9292
 DOF  H19   H  HCR6   0   0.269  -14.9598  13.1162  33.9209
 DOF  H20   H  HCR6   0   0.294  -17.2848  13.8022  34.2650
 DOF  H22   H  HCR6   0   0.295  -15.9197  17.5785  35.8096
 DOF  H23   H  HCR6   0   0.265  -13.6049  16.8802  35.4474
 DOF  HO1   H  HOH1   0   0.468   -9.0672  12.5064  42.3669
 DOF  HO2   H  HOH1   0   0.469   -8.3263  17.5084  37.5686
 DOF  HO3   H  HOH1   0   0.469  -11.7651  16.2021  40.7486
 DOF  HO4   H  HOH1   0   0.468   -5.5512  13.7848  39.2211
 DOF  C9    C  CH2    0  -0.432   -9.9326  15.5861  35.5787
 DOF  C11   C  CH2    0  -0.424  -12.8614  13.9671  38.7367
 DOF  C13   C  CH2    0  -0.408   -9.8489  10.6445  39.8893
 DOF  C15   C  CH2    0  -0.414   -6.9681  12.2893  36.7754

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
 DOF  C1   C2    single    1.527  0.020  1.527
 DOF  C1   C17   single    1.554  0.020  1.554
 DOF  C1   N1    single    1.450  0.020  1.450
 DOF  C1   HC1   single    0.970  0.020  1.090
 DOF  C2   N2    single    1.443  0.020  1.443
 DOF  C2   HC21  single    0.970  0.020  1.090
 DOF  C2   HC22  single    0.970  0.020  1.090
 DOF  C3   C4    single    1.521  0.020  1.521
 DOF  C3   N2    single    1.451  0.020  1.451
 DOF  C3   HC31  single    0.970  0.020  1.090
 DOF  C3   HC32  single    0.970  0.020  1.090
 DOF  C4   N3    single    1.442  0.020  1.442
 DOF  C4   HC41  single    0.970  0.020  1.090
 DOF  C4   HC42  single    0.970  0.020  1.090
 DOF  C5   C6    single    1.521  0.020  1.521
 DOF  C5   N3    single    1.449  0.020  1.449
 DOF  C5   HC51  single    0.970  0.020  1.090
 DOF  C5   HC52  single    0.970  0.020  1.090
 DOF  C6   N4    single    1.443  0.020  1.443
 DOF  C6   HC61  single    0.970  0.020  1.090
 DOF  C6   HC62  single    0.970  0.020  1.090
 DOF  C7   C8    single    1.523  0.020  1.523
 DOF  C7   N4    single    1.450  0.020  1.450
 DOF  C7   HC71  single    0.970  0.020  1.090
 DOF  C7   HC72  single    0.970  0.020  1.090
 DOF  C8   N1    single    1.444  0.020  1.444
 DOF  C8   HC81  single    0.970  0.020  1.090
 DOF  C8   HC82  single    0.970  0.020  1.090
 DOF  C9   C10   single    1.516  0.020  1.516
 DOF  C9   N1    single    1.440  0.020  1.440
 DOF  C9   HC91  single    0.970  0.020  1.090
 DOF  C9   HC92  single    0.970  0.020  1.090
 DOF  C10  O1    double    1.201  0.020  1.201
 DOF  C10  O2    single    1.337  0.020  1.337
 DOF  C11  C12   single    1.515  0.020  1.515
 DOF  C11  N2    single    1.442  0.020  1.442
 DOF  C11  H111  single    0.970  0.020  1.090
 DOF  C11  H112  single    0.970  0.020  1.090
 DOF  C12  O3    double    1.202  0.020  1.202
 DOF  C12  O4    single    1.336  0.020  1.336
 DOF  C13  C14   single    1.515  0.020  1.515
 DOF  C13  N3    single    1.438  0.020  1.438
 DOF  C13  H131  single    0.970  0.020  1.090
 DOF  C13  H132  single    0.970  0.020  1.090
 DOF  C14  O5    double    1.201  0.020  1.201
 DOF  C14  O6    single    1.338  0.020  1.338
 DOF  C15  C16   single    1.515  0.020  1.515
 DOF  C15  N4    single    1.440  0.020  1.440
 DOF  C15  H151  single    0.970  0.020  1.090
 DOF  C15  H152  single    0.970  0.020  1.090
 DOF  C16  O7    double    1.201  0.020  1.201
 DOF  C16  O8    single    1.338  0.020  1.338
 DOF  C17  C18   single    1.497  0.020  1.497
 DOF  C17  H171  single    0.970  0.020  1.090
 DOF  C17  H172  single    0.970  0.020  1.090
 DOF  C18  C19   aromatic  1.394  0.020  1.394
 DOF  C18  C23   aromatic  1.396  0.020  1.396
 DOF  C19  C20   aromatic  1.383  0.020  1.383
 DOF  C19  H19   single    0.930  0.020  1.080
 DOF  C20  C21   aromatic  1.388  0.020  1.388
 DOF  C20  H20   single    0.930  0.020  1.080
 DOF  C21  C22   aromatic  1.389  0.020  1.389
 DOF  C21  N5    single    1.451  0.020  1.451
 DOF  C22  C23   aromatic  1.382  0.020  1.382
 DOF  C22  H22   single    0.930  0.020  1.080
 DOF  C23  H23   single    0.930  0.020  1.080
 DOF  N5   O9    double    1.210  0.020  1.210
 DOF  N5   O10   single    1.210  0.020  1.210
 DOF  HO1  O6    single    0.850  0.020  0.980
 DOF  HO2  O2    single    0.850  0.020  0.980
 DOF  HO3  O4    single    0.850  0.020  0.980
 DOF  HO4  O8    single    0.850  0.020  0.980

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
 DOF  HC1   C1   N1    105.93  3.000
 DOF  HC1   C1   C17   106.77  3.000
 DOF  N1    C1   C17   113.15  3.000
 DOF  HC1   C1   C2    107.14  3.000
 DOF  N1    C1   C2    113.63  3.000
 DOF  C17   C1   C2    109.73  3.000
 DOF  HC22  C2   HC21  105.18  3.000
 DOF  HC22  C2   N2    110.73  3.000
 DOF  HC21  C2   N2    108.92  3.000
 DOF  HC22  C2   C1    107.81  3.000
 DOF  HC21  C2   C1    108.89  3.000
 DOF  N2    C2   C1    114.84  3.000
 DOF  HC32  C3   HC31  105.65  3.000
 DOF  HC32  C3   N2    111.80  3.000
 DOF  HC31  C3   N2    108.30  3.000
 DOF  HC32  C3   C4    106.86  3.000
 DOF  HC31  C3   C4    108.57  3.000
 DOF  N2    C3   C4    115.20  3.000
 DOF  HC42  C4   HC41  104.92  3.000
 DOF  HC42  C4   N3    111.66  3.000
 DOF  HC41  C4   N3    108.68  3.000
 DOF  HC42  C4   C3    106.51  3.000
 DOF  HC41  C4   C3    109.37  3.000
 DOF  N3    C4   C3    115.19  3.000
 DOF  HC52  C5   HC51  105.41  3.000
 DOF  HC52  C5   N3    112.04  3.000
 DOF  HC51  C5   N3    108.62  3.000
 DOF  HC52  C5   C6    106.64  3.000
 DOF  HC51  C5   C6    108.70  3.000
 DOF  N3    C5   C6    114.97  3.000
 DOF  HC62  C6   HC61  105.25  3.000
 DOF  HC62  C6   N4    111.57  3.000
 DOF  HC61  C6   N4    108.37  3.000
 DOF  HC62  C6   C5    106.46  3.000
 DOF  HC61  C6   C5    109.20  3.000
 DOF  N4    C6   C5    115.50  3.000
 DOF  HC72  C7   HC71  105.52  3.000
 DOF  HC72  C7   N4    112.08  3.000
 DOF  HC71  C7   N4    108.41  3.000
 DOF  HC72  C7   C8    106.67  3.000
 DOF  HC71  C7   C8    108.27  3.000
 DOF  N4    C7   C8    115.40  3.000
 DOF  HC82  C8   HC81  105.35  3.000
 DOF  HC82  C8   N1    112.05  3.000
 DOF  HC81  C8   N1    109.06  3.000
 DOF  HC82  C8   C7    105.97  3.000
 DOF  HC81  C8   C7    109.39  3.000
 DOF  N1    C8   C7    114.59  3.000
 DOF  O2    C10  O1    122.66  3.000
 DOF  O2    C10  C9    110.60  3.000
 DOF  O1    C10  C9    126.55  3.000
 DOF  O4    C12  O3    122.60  3.000
 DOF  O4    C12  C11   110.81  3.000
 DOF  O3    C12  C11   126.42  3.000
 DOF  O6    C14  O5    122.39  3.000
 DOF  O6    C14  C13   110.31  3.000
 DOF  O5    C14  C13   127.14  3.000
 DOF  O8    C16  O7    122.41  3.000
 DOF  O8    C16  C15   110.52  3.000
 DOF  O7    C16  C15   126.90  3.000
 DOF  H172  C17  H171  106.58  3.000
 DOF  H172  C17  C18   108.62  3.000
 DOF  H171  C17  C18   109.82  3.000
 DOF  H172  C17  C1    108.58  3.000
 DOF  H171  C17  C1    110.26  3.000
 DOF  C18   C17  C1    112.76  3.000
 DOF  C23   C18  C19   118.33  3.000
 DOF  C23   C18  C17   120.10  3.000
 DOF  C19   C18  C17   121.56  3.000
 DOF  H19   C19  C20   119.09  3.000
 DOF  H19   C19  C18   119.54  3.000
 DOF  C20   C19  C18   121.37  3.000
 DOF  H20   C20  C21   121.28  3.000
 DOF  H20   C20  C19   119.91  3.000
 DOF  C21   C20  C19   118.81  3.000
 DOF  N5    C21  C22   119.33  3.000
 DOF  N5    C21  C20   119.33  3.000
 DOF  C22   C21  C20   121.34  3.000
 DOF  H22   C22  C23   120.00  3.000
 DOF  H22   C22  C21   121.17  3.000
 DOF  C23   C22  C21   118.83  3.000
 DOF  H23   C23  C22   118.84  3.000
 DOF  H23   C23  C18   119.83  3.000
 DOF  C22   C23  C18   121.33  3.000
 DOF  C9    N1   C8    114.03  3.000
 DOF  C9    N1   C1    113.09  3.000
 DOF  C8    N1   C1    115.85  3.000
 DOF  C11   N2   C3    112.32  3.000
 DOF  C11   N2   C2    113.55  3.000
 DOF  C3    N2   C2    112.49  3.000
 DOF  C13   N3   C5    113.44  3.000
 DOF  C13   N3   C4    114.10  3.000
 DOF  C5    N3   C4    112.95  3.000
 DOF  C15   N4   C7    112.78  3.000
 DOF  C15   N4   C6    113.98  3.000
 DOF  C7    N4   C6    112.74  3.000
 DOF  O10   N5   O9    123.66  3.000
 DOF  O10   N5   C21   118.16  3.000
 DOF  O9    N5   C21   118.18  3.000
 DOF  HO2   O2   C10   109.40  3.000
 DOF  HO3   O4   C12   109.54  3.000
 DOF  HO1   O6   C14   109.44  3.000
 DOF  HO4   O8   C16   109.38  3.000
 DOF  HC92  C9   HC91  104.70  3.000
 DOF  HC92  C9   N1    111.02  3.000
 DOF  HC91  C9   N1    111.48  3.000
 DOF  HC92  C9   C10   108.02  3.000
 DOF  HC91  C9   C10   105.77  3.000
 DOF  N1    C9   C10   115.19  3.000
 DOF  H112  C11  H111  104.56  3.000
 DOF  H112  C11  N2    110.88  3.000
 DOF  H111  C11  N2    111.93  3.000
 DOF  H112  C11  C12   108.26  3.000
 DOF  H111  C11  C12   105.91  3.000
 DOF  N2    C11  C12   114.69  3.000
 DOF  H132  C13  H131  104.57  3.000
 DOF  H132  C13  N3    110.59  3.000
 DOF  H131  C13  N3    111.97  3.000
 DOF  H132  C13  C14   107.65  3.000
 DOF  H131  C13  C14   105.82  3.000
 DOF  N3    C13  C14   115.54  3.000
 DOF  H152  C15  H151  104.56  3.000
 DOF  H152  C15  N4    110.68  3.000
 DOF  H151  C15  N4    112.10  3.000
 DOF  H152  C15  C16   107.79  3.000
 DOF  H151  C15  C16   105.81  3.000
 DOF  N4    C15  C16   115.22  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
 DOF  CONST_01  C21  C20  C19  C18     0.00   0.0  0
 DOF  CONST_02  C21  C22  C23  C18     0.00   0.0  0
 DOF  CONST_03  C22  C23  C18  C19     0.00   0.0  0
 DOF  CONST_04  C22  C21  C20  C19     0.00   0.0  0
 DOF  CONST_05  C23  C18  C19  C20     0.00   0.0  0
 DOF  CONST_06  C23  C22  C21  C20     0.00   0.0  0
 DOF  CONST_07  C20  C19  C18  C17   180.00   0.0  0
 DOF  CONST_08  C22  C23  C18  C17   180.00   0.0  0
 DOF  CONST_09  N5   C21  C20  C19   180.00   0.0  0
 DOF  CONST_10  N5   C21  C22  C23   180.00   0.0  0
 DOF  CONST_11  H20  C20  C19  C18   180.00   0.0  0
 DOF  CONST_12  H22  C22  C23  C18   180.00   0.0  0
 DOF  CONST_13  H23  C23  C18  C19   180.00   0.0  0
 DOF  CONST_14  H19  C19  C20  C21   180.00   0.0  0
 DOF  CONST_15  O9   N5   C21  C20     0.00   0.0  0
 DOF  CONST_16  O10  N5   C21  C20   180.00   0.0  0
 DOF  CONST_17  O9   N5   C21  C22   180.00   0.0  0
 DOF  CONST_18  O10  N5   C21  C22     0.00   0.0  0
 DOF  CONST_19  HO2  O2   C10  C9    180.00   0.0  0
 DOF  CONST_20  HO3  O4   C12  C11   180.00   0.0  0
 DOF  CONST_21  HO1  O6   C14  C13   180.00   0.0  0
 DOF  CONST_22  HO4  O8   C16  C15   180.00   0.0  0
 DOF  Var_01    C3   N2   C2   C1   -163.46  30.0  1
 DOF  Var_02    C7   C8   N1   C1   -155.52  30.0  1
 DOF  Var_03    C4   C3   N2   C2     73.08  30.0  1
 DOF  Var_04    C5   N3   C4   C3   -156.27  30.0  1
 DOF  Var_05    C6   C5   N3   C4     73.64  30.0  1
 DOF  Var_06    C7   N4   C6   C5   -161.80  30.0  1
 DOF  Var_07    C8   C7   N4   C6     72.85  30.0  1
 DOF  Var_08    N4   C7   C8   N1     63.79  30.0  1
 DOF  Var_09    N3   C4   C3   N2     62.51  30.0  1
 DOF  Var_10    N4   C6   C5   N3     64.32  30.0  1
 DOF  Var_11    C19  C18  C17  C1   -110.23  30.0  2
 DOF  Var_12    C10  C9   N1   C1    119.77  30.0  2
 DOF  Var_13    C12  C11  N2   C2   -107.23  30.0  2
 DOF  Var_14    C14  C13  N3   C4   -101.94  30.0  2
 DOF  Var_15    C16  C15  N4   C6   -104.35  30.0  2
 DOF  Var_16    O1   C10  C9   N1     38.44  30.0  3
 DOF  Var_17    O3   C12  C11  N2     39.01  30.0  3
 DOF  Var_18    O5   C14  C13  N3     34.13  30.0  3
 DOF  Var_19    O7   C16  C15  N4     36.44  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
 DOF  chir_01  C1  C2  C17  N1  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
 DOF  plan-1  C17  0.020
 DOF  plan-1  C18  0.020
 DOF  plan-1  C19  0.020
 DOF  plan-1  C20  0.020
 DOF  plan-1  C21  0.020
 DOF  plan-1  C22  0.020
 DOF  plan-1  C23  0.020
 DOF  plan-1  N5   0.020
 DOF  plan-1  H19  0.020
 DOF  plan-1  H20  0.020
 DOF  plan-1  H22  0.020
 DOF  plan-1  H23  0.020
 DOF  plan-2  C21  0.020
 DOF  plan-2  N5   0.020
 DOF  plan-2  O9   0.020
 DOF  plan-2  O10  0.020
 DOF  plan-3  C10  0.020
 DOF  plan-3  O1   0.020
 DOF  plan-3  O2   0.020
 DOF  plan-3  HO2  0.020
 DOF  plan-3  C9   0.020
 DOF  plan-4  C12  0.020
 DOF  plan-4  O3   0.020
 DOF  plan-4  O4   0.020
 DOF  plan-4  HO3  0.020
 DOF  plan-4  C11  0.020
 DOF  plan-5  C14  0.020
 DOF  plan-5  O5   0.020
 DOF  plan-5  O6   0.020
 DOF  plan-5  HO1  0.020
 DOF  plan-5  C13  0.020
 DOF  plan-6  C16  0.020
 DOF  plan-6  O7   0.020
 DOF  plan-6  O8   0.020
 DOF  plan-6  HO4  0.020
 DOF  plan-6  C15  0.020

