# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 19:20:47 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methylbenzyl)amino]propyl}dibenzo[b,f]oxepine-10-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5ccccc35)c1
#
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
 DBO  DBO  N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methylbenzyl)amino]propyl}dibenzo[b,f]oxepine-10-carboxamide  ligand  70  38  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DBO
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
 DBO  N1    N  NH1   0  -0.639  -0.3737  -0.4089   0.2995
 DBO  C3    C  CH1   0  -0.080   0.7954  -1.2548   0.3856
 DBO  C5    C  CH1   0   0.013   2.0478  -0.3734   0.2833
 DBO  O7    O  OH1   0  -0.665   2.0457   0.3707  -0.9155
 DBO  C9    C  CH2   0  -0.301   3.3268  -1.1738   0.4803
 DBO  N12   N  NH1   0  -0.591   4.4831  -0.3054   0.4968
 DBO  C14   C  CH2   0  -0.311   5.7314  -1.0261   0.6347
 DBO  C17   C  CR6   0   0.097   6.9214  -0.1057   0.5472
 DBO  C18   C  CR16  0  -0.344   6.9562   0.9172  -0.3979
 DBO  C20   C  CR6   0   0.117   8.0570   1.7600  -0.5221
 DBO  C21   C  CR16  0  -0.317   9.1420   1.5680   0.3325
 DBO  C23   C  CR16  0  -0.227   9.1201   0.5565   1.2812
 DBO  C25   C  CR16  0  -0.335   8.0138  -0.2762   1.3912
 DBO  C27   C  CH3   0  -0.722   8.0844   2.8349  -1.5708
 DBO  C31   C  CH2   0  -0.551   0.7308  -2.3553  -0.6885
 DBO  C34   C  CR6   0   0.153  -0.5343  -3.1570  -0.5808
 DBO  C35   C  CR16  0  -0.305  -1.6795  -2.7814  -1.2782
 DBO  C37   C  CR16  0  -0.230  -2.8719  -3.4737  -1.1164
 DBO  C39   C  CR16  0  -0.273  -2.9331  -4.5636  -0.2591
 DBO  C41   C  CR16  0  -0.244  -1.7933  -4.9563   0.4315
 DBO  C43   C  CR16  0  -0.299  -0.6067  -4.2548   0.2727
 DBO  C45   C  C     0   0.518  -1.4481  -0.5191   1.1011
 DBO  O46   O  O     0  -0.479  -1.4910  -1.2581   2.0726
 DBO  C47   C  C     0  -0.012  -2.6320   0.3070   0.6810
 DBO  C48   C  C1    0  -0.273  -3.8400  -0.1893   0.9945
 DBO  C50   C  CR6   0   0.082  -5.1323   0.3814   0.6455
 DBO  C51   C  CR6   0   0.292  -5.3307   1.0785  -0.5480
 DBO  C52   C  CR16  0  -0.313  -6.5657   1.6105  -0.8791
 DBO  C54   C  CR16  0  -0.260  -7.6386   1.4336  -0.0169
 DBO  C56   C  CR16  0  -0.246  -7.4725   0.7261   1.1679
 DBO  C58   C  CR16  0  -0.319  -6.2331   0.1979   1.4870
 DBO  O60   O  O2    0  -0.528  -4.2987   1.1861  -1.4476
 DBO  C61   C  CR6   0   0.288  -3.2849   2.0121  -1.0279
 DBO  C62   C  CR6   0  -0.015  -2.4299   1.5914  -0.0078
 DBO  C63   C  CR16  0  -0.313  -1.3975   2.4587   0.3665
 DBO  C65   C  CR16  0  -0.240  -1.2252   3.6828  -0.2575
 DBO  C67   C  CR16  0  -0.262  -2.0838   4.0698  -1.2782
 DBO  C69   C  CR16  0  -0.309  -3.1238   3.2356  -1.6581
 DBO  HN1   H  HNH1  0   0.398  -0.4350   0.1794  -0.5178
 DBO  H3    H  HCH1  0   0.265   0.7893  -1.7224   1.3717
 DBO  H5    H  HCH1  0   0.239   1.9748   0.3589   1.0970
 DBO  HO7   H  HOH1  0   0.450   2.5508  -0.1057  -1.5819
 DBO  H91   H  HCH2  0   0.231   3.4551  -1.8865  -0.3421
 DBO  H92   H  HCH2  0   0.213   3.2225  -1.7811   1.3937
 DBO  H12   H  HNH1  0   0.343   4.3964   0.3569   1.2591
 DBO  H141  H  HCH2  0   0.240   5.7874  -1.7553  -0.1813
 DBO  H142  H  HCH2  0   0.214   5.7927  -1.6133   1.5638
 DBO  H18   H  HCR6  0   0.238   6.0982   1.0620  -1.0448
 DBO  H21   H  HCR6  0   0.244  10.0064   2.2177   0.2583
 DBO  H23   H  HCR6  0   0.250   9.9650   0.4207   1.9446
 DBO  H25   H  HCR6  0   0.245   7.9987  -1.0585   2.1409
 DBO  H271  H  HCH3  0   0.247   8.5161   2.4620  -2.5020
 DBO  H272  H  HCH3  0   0.242   7.0825   3.1963  -1.8004
 DBO  H273  H  HCH3  0   0.242   8.6864   3.6871  -1.2560
 DBO  H311  H  HCH2  0   0.248   0.7989  -1.8988  -1.6800
 DBO  H312  H  HCH2  0   0.262   1.5965  -3.0120  -0.5807
 DBO  H35   H  HCR6  0   0.242  -1.6403  -1.9349  -1.9534
 DBO  H37   H  HCR6  0   0.247  -3.7529  -3.1623  -1.6635
 DBO  H39   H  HCR6  0   0.249  -3.8603  -5.1083  -0.1342
 DBO  H41   H  HCR6  0   0.250  -1.8291  -5.8097   1.0968
 DBO  H43   H  HCR6  0   0.241   0.2753  -4.5639   0.8223
 DBO  H48   H  H     0   0.272  -3.8709  -1.0966   1.5874
 DBO  H52   H  HCR6  0   0.270  -6.6884   2.1411  -1.8147
 DBO  H54   H  HCR6  0   0.268  -8.6062   1.8424  -0.2762
 DBO  H56   H  HCR6  0   0.263  -8.3106   0.5790   1.8356
 DBO  H58   H  HCR6  0   0.263  -6.1051  -0.3627   2.4049
 DBO  H63   H  HCR6  0   0.266  -0.7255   2.1786   1.1675
 DBO  H65   H  HCR6  0   0.264  -0.4201   4.3344   0.0545
 DBO  H67   H  HCR6  0   0.267  -1.9505   5.0225  -1.7729
 DBO  H69   H  HCR6  0   0.270  -3.8041   3.5229  -2.4497

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
 DBO  N1   C3    single    1.446  0.020  1.446
 DBO  N1   C45   single    1.345  0.020  1.345
 DBO  N1   HN1   single    0.860  0.020  1.020
 DBO  C3   C5    single    1.535  0.020  1.535
 DBO  C3   C31   single    1.539  0.020  1.539
 DBO  C3   H3    single    0.970  0.020  1.090
 DBO  C5   O7    single    1.411  0.020  1.411
 DBO  C5   C9    single    1.522  0.020  1.522
 DBO  C5   H5    single    0.970  0.020  1.090
 DBO  O7   HO7   single    0.850  0.020  0.980
 DBO  C9   N12   single    1.446  0.020  1.446
 DBO  C9   H91   single    0.970  0.020  1.090
 DBO  C9   H92   single    0.970  0.020  1.090
 DBO  N12  C14   single    1.448  0.020  1.448
 DBO  N12  H12   single    0.890  0.020  1.040
 DBO  C14  C17   single    1.507  0.020  1.507
 DBO  C14  H141  single    0.970  0.020  1.090
 DBO  C14  H142  single    0.970  0.020  1.090
 DBO  C17  C18   aromatic  1.393  0.020  1.393
 DBO  C17  C25   aromatic  1.391  0.020  1.391
 DBO  C18  C20   aromatic  1.392  0.020  1.392
 DBO  C18  H18   single    0.930  0.020  1.080
 DBO  C20  C21   aromatic  1.394  0.020  1.394
 DBO  C20  C27   single    1.502  0.020  1.502
 DBO  C21  C23   aromatic  1.387  0.020  1.387
 DBO  C21  H21   single    0.930  0.020  1.080
 DBO  C23  C25   aromatic  1.389  0.020  1.389
 DBO  C23  H23   single    0.930  0.020  1.080
 DBO  C25  H25   single    0.930  0.020  1.080
 DBO  C27  H271  single    0.970  0.020  1.090
 DBO  C27  H272  single    0.970  0.020  1.090
 DBO  C27  H273  single    0.970  0.020  1.090
 DBO  C31  C34   single    1.502  0.020  1.502
 DBO  C31  H311  single    0.970  0.020  1.090
 DBO  C31  H312  single    0.970  0.020  1.090
 DBO  C34  C35   aromatic  1.392  0.020  1.392
 DBO  C34  C43   aromatic  1.392  0.020  1.392
 DBO  C35  C37   aromatic  1.388  0.020  1.388
 DBO  C35  H35   single    0.930  0.020  1.080
 DBO  C37  C39   aromatic  1.388  0.020  1.388
 DBO  C37  H37   single    0.930  0.020  1.080
 DBO  C39  C41   aromatic  1.389  0.020  1.389
 DBO  C39  H39   single    0.930  0.020  1.080
 DBO  C41  C43   aromatic  1.388  0.020  1.388
 DBO  C41  H41   single    0.930  0.020  1.080
 DBO  C43  H43   single    0.930  0.020  1.080
 DBO  C45  O46   double    1.221  0.020  1.221
 DBO  C45  C47   single    1.503  0.020  1.503
 DBO  C47  C48   double    1.343  0.020  1.343
 DBO  C47  C62   single    1.471  0.020  1.471
 DBO  C48  C50   single    1.455  0.020  1.455
 DBO  C48  H48   single    0.930  0.020  1.080
 DBO  C50  C51   aromatic  1.396  0.020  1.396
 DBO  C50  C58   aromatic  1.398  0.020  1.398
 DBO  C51  C52   aromatic  1.385  0.020  1.385
 DBO  C51  O60   single    1.373  0.020  1.373
 DBO  C52  C54   aromatic  1.388  0.020  1.388
 DBO  C52  H52   single    0.930  0.020  1.080
 DBO  C54  C56   aromatic  1.390  0.020  1.390
 DBO  C54  H54   single    0.930  0.020  1.080
 DBO  C56  C58   aromatic  1.385  0.020  1.385
 DBO  C56  H56   single    0.930  0.020  1.080
 DBO  C58  H58   single    0.930  0.020  1.080
 DBO  O60  C61   single    1.373  0.020  1.373
 DBO  C61  C62   aromatic  1.396  0.020  1.396
 DBO  C61  C69   aromatic  1.386  0.020  1.386
 DBO  C62  C63   aromatic  1.399  0.020  1.399
 DBO  C63  C65   aromatic  1.385  0.020  1.385
 DBO  C63  H63   single    0.930  0.020  1.080
 DBO  C65  C67   aromatic  1.389  0.020  1.389
 DBO  C65  H65   single    0.930  0.020  1.080
 DBO  C67  C69   aromatic  1.386  0.020  1.386
 DBO  C67  H67   single    0.930  0.020  1.080
 DBO  C69  H69   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
 DBO  HN1   N1   C45   118.82  3.000
 DBO  HN1   N1   C3    116.01  3.000
 DBO  C45   N1   C3    124.24  3.000
 DBO  H3    C3   C31   108.91  3.000
 DBO  H3    C3   C5    108.11  3.000
 DBO  C31   C3   C5    113.48  3.000
 DBO  H3    C3   N1    107.45  3.000
 DBO  C31   C3   N1    110.05  3.000
 DBO  C5    C3   N1    108.66  3.000
 DBO  H5    C5   C9    108.12  3.000
 DBO  H5    C5   O7    106.14  3.000
 DBO  C9    C5   O7    112.87  3.000
 DBO  H5    C5   C3    106.24  3.000
 DBO  C9    C5   C3    112.03  3.000
 DBO  O7    C5   C3    110.99  3.000
 DBO  HO7   O7   C5    109.05  3.000
 DBO  H92   C9   H91   105.95  3.000
 DBO  H92   C9   N12   113.40  3.000
 DBO  H91   C9   N12   107.79  3.000
 DBO  H92   C9   C5    108.52  3.000
 DBO  H91   C9   C5    110.08  3.000
 DBO  N12   C9   C5    110.96  3.000
 DBO  H12   N12  C14   109.11  3.000
 DBO  H12   N12  C9    109.42  3.000
 DBO  C14   N12  C9    113.05  3.000
 DBO  H142  C14  H141  105.71  3.000
 DBO  H142  C14  C17   109.31  3.000
 DBO  H141  C14  C17   108.83  3.000
 DBO  H142  C14  N12   113.20  3.000
 DBO  H141  C14  N12   107.72  3.000
 DBO  C17   C14  N12   111.80  3.000
 DBO  C25   C17  C18   118.82  3.000
 DBO  C25   C17  C14   120.67  3.000
 DBO  C18   C17  C14   120.50  3.000
 DBO  H18   C18  C20   119.45  3.000
 DBO  H18   C18  C17   118.89  3.000
 DBO  C20   C18  C17   121.66  3.000
 DBO  C27   C20  C21   120.81  3.000
 DBO  C27   C20  C18   120.67  3.000
 DBO  C21   C20  C18   118.51  3.000
 DBO  H21   C21  C23   119.78  3.000
 DBO  H21   C21  C20   119.74  3.000
 DBO  C23   C21  C20   120.48  3.000
 DBO  H23   C23  C25   119.85  3.000
 DBO  H23   C23  C21   119.88  3.000
 DBO  C25   C23  C21   120.26  3.000
 DBO  H25   C25  C23   119.91  3.000
 DBO  H25   C25  C17   119.83  3.000
 DBO  C23   C25  C17   120.26  3.000
 DBO  H273  C27  H272  108.03  3.000
 DBO  H273  C27  H271  107.15  3.000
 DBO  H272  C27  H271  107.28  3.000
 DBO  H273  C27  C20   111.60  3.000
 DBO  H272  C27  C20   111.58  3.000
 DBO  H271  C27  C20   110.99  3.000
 DBO  H312  C31  H311  106.93  3.000
 DBO  H312  C31  C34   109.87  3.000
 DBO  H311  C31  C34   109.90  3.000
 DBO  H312  C31  C3    109.13  3.000
 DBO  H311  C31  C3    109.36  3.000
 DBO  C34   C31  C3    111.53  3.000
 DBO  C43   C34  C35   118.48  3.000
 DBO  C43   C34  C31   120.58  3.000
 DBO  C35   C34  C31   120.86  3.000
 DBO  H35   C35  C37   119.56  3.000
 DBO  H35   C35  C34   119.54  3.000
 DBO  C37   C35  C34   120.90  3.000
 DBO  H37   C37  C39   120.14  3.000
 DBO  H37   C37  C35   119.77  3.000
 DBO  C39   C37  C35   120.09  3.000
 DBO  H39   C39  C41   120.21  3.000
 DBO  H39   C39  C37   120.27  3.000
 DBO  C41   C39  C37   119.52  3.000
 DBO  H41   C41  C43   119.81  3.000
 DBO  H41   C41  C39   120.07  3.000
 DBO  C43   C41  C39   120.12  3.000
 DBO  H43   C43  C41   119.57  3.000
 DBO  H43   C43  C34   119.55  3.000
 DBO  C41   C43  C34   120.88  3.000
 DBO  C47   C45  O46   121.81  3.000
 DBO  C47   C45  N1    114.68  3.000
 DBO  O46   C45  N1    123.48  3.000
 DBO  C62   C47  C48   123.74  3.000
 DBO  C62   C47  C45   120.15  3.000
 DBO  C48   C47  C45   116.10  3.000
 DBO  H48   C48  C50   115.72  3.000
 DBO  H48   C48  C47   117.55  3.000
 DBO  C50   C48  C47   126.72  3.000
 DBO  C58   C50  C51   117.92  3.000
 DBO  C58   C50  C48   120.24  3.000
 DBO  C51   C50  C48   121.80  3.000
 DBO  O60   C51  C52   118.91  3.000
 DBO  O60   C51  C50   119.49  3.000
 DBO  C52   C51  C50   121.53  3.000
 DBO  H52   C52  C54   120.79  3.000
 DBO  H52   C52  C51   119.73  3.000
 DBO  C54   C52  C51   119.47  3.000
 DBO  H54   C54  C56   120.23  3.000
 DBO  H54   C54  C52   119.62  3.000
 DBO  C56   C54  C52   120.14  3.000
 DBO  H56   C56  C58   119.96  3.000
 DBO  H56   C56  C54   120.19  3.000
 DBO  C58   C56  C54   119.84  3.000
 DBO  H58   C58  C56   119.90  3.000
 DBO  H58   C58  C50   119.02  3.000
 DBO  C56   C58  C50   121.08  3.000
 DBO  C61   O60  C51   113.68  3.000
 DBO  C69   C61  C62   121.83  3.000
 DBO  C69   C61  O60   118.54  3.000
 DBO  C62   C61  O60   119.61  3.000
 DBO  C63   C62  C61   117.42  3.000
 DBO  C63   C62  C47   121.14  3.000
 DBO  C61   C62  C47   121.41  3.000
 DBO  H63   C63  C65   119.01  3.000
 DBO  H63   C63  C62   119.71  3.000
 DBO  C65   C63  C62   121.28  3.000
 DBO  H65   C65  C67   120.29  3.000
 DBO  H65   C65  C63   119.68  3.000
 DBO  C67   C65  C63   120.04  3.000
 DBO  H67   C67  C69   119.81  3.000
 DBO  H67   C67  C65   120.35  3.000
 DBO  C69   C67  C65   119.84  3.000
 DBO  H69   C69  C67   120.80  3.000
 DBO  H69   C69  C61   119.60  3.000
 DBO  C67   C69  C61   119.59  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
 DBO  CONST_01  C21   C20  C18  C17     0.00   0.0  0
 DBO  CONST_02  C21   C23  C25  C17     0.00   0.0  0
 DBO  CONST_03  C23   C25  C17  C18     0.00   0.0  0
 DBO  CONST_04  C23   C21  C20  C18     0.00   0.0  0
 DBO  CONST_05  C25   C17  C18  C20     0.00   0.0  0
 DBO  CONST_06  C25   C23  C21  C20     0.00   0.0  0
 DBO  CONST_07  C39   C37  C35  C34     0.00   0.0  0
 DBO  CONST_08  C39   C41  C43  C34     0.00   0.0  0
 DBO  CONST_09  C41   C43  C34  C35     0.00   0.0  0
 DBO  CONST_10  C41   C39  C37  C35     0.00   0.0  0
 DBO  CONST_11  C43   C34  C35  C37     0.00   0.0  0
 DBO  CONST_12  C43   C41  C39  C37     0.00   0.0  0
 DBO  CONST_13  C54   C56  C58  C50     0.00   0.0  0
 DBO  CONST_14  C56   C54  C52  C51     0.00   0.0  0
 DBO  CONST_15  C58   C56  C54  C52     0.00   0.0  0
 DBO  CONST_16  C65   C67  C69  C61     0.00   0.0  0
 DBO  CONST_17  C67   C65  C63  C62     0.00   0.0  0
 DBO  CONST_18  C69   C67  C65  C63     0.00   0.0  0
 DBO  CONST_19  C20   C18  C17  C14   180.00   0.0  0
 DBO  CONST_20  C23   C25  C17  C14   180.00   0.0  0
 DBO  CONST_21  C27   C20  C18  C17   180.00   0.0  0
 DBO  CONST_22  C27   C20  C21  C23   180.00   0.0  0
 DBO  CONST_23  C37   C35  C34  C31   180.00   0.0  0
 DBO  CONST_24  C41   C43  C34  C31   180.00   0.0  0
 DBO  CONST_25  H23   C23  C25  C17   180.00   0.0  0
 DBO  CONST_26  H25   C25  C17  C18   180.00   0.0  0
 DBO  CONST_27  H21   C21  C20  C18   180.00   0.0  0
 DBO  CONST_28  H18   C18  C20  C21   180.00   0.0  0
 DBO  CONST_29  H37   C37  C35  C34   180.00   0.0  0
 DBO  CONST_30  H41   C41  C43  C34   180.00   0.0  0
 DBO  CONST_31  H43   C43  C34  C35   180.00   0.0  0
 DBO  CONST_32  H39   C39  C37  C35   180.00   0.0  0
 DBO  CONST_33  H35   C35  C37  C39   180.00   0.0  0
 DBO  CONST_34  H56   C56  C58  C50   180.00   0.0  0
 DBO  CONST_35  H54   C54  C52  C51   180.00   0.0  0
 DBO  CONST_36  H58   C58  C56  C54   180.00   0.0  0
 DBO  CONST_37  H52   C52  C54  C56   180.00   0.0  0
 DBO  CONST_38  H67   C67  C69  C61   180.00   0.0  0
 DBO  CONST_39  H65   C65  C63  C62   180.00   0.0  0
 DBO  CONST_40  H69   C69  C67  C65   180.00   0.0  0
 DBO  CONST_41  H63   C63  C65  C67   180.00   0.0  0
 DBO  CONST_42  C47   C45  N1   C3    180.00   0.0  0
 DBO  CONST_43  HN1   N1   C45  C47     0.00   0.0  0
 DBO  CONST_44  O46   C45  N1   C3      0.00   0.0  0
 DBO  Var_01    C35   C34  C31  C3     90.21  30.0  2
 DBO  Var_02    C18   C17  C14  N12   -41.74  30.0  2
 DBO  Var_03    H271  C27  C20  C18   -89.95  30.0  2
 DBO  Var_04    C17   C14  N12  C9    175.82  30.0  3
 DBO  Var_05    C14   N12  C9   C5   -177.95  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
 DBO  chir_01  C3  N1  C5  C31  positiv
 DBO  chir_02  C5  O7  C3  C9   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
 DBO  plan-1  C14  0.020
 DBO  plan-1  C17  0.020
 DBO  plan-1  C18  0.020
 DBO  plan-1  C20  0.020
 DBO  plan-1  C21  0.020
 DBO  plan-1  C23  0.020
 DBO  plan-1  C25  0.020
 DBO  plan-1  C27  0.020
 DBO  plan-1  H18  0.020
 DBO  plan-1  H21  0.020
 DBO  plan-1  H23  0.020
 DBO  plan-1  H25  0.020
 DBO  plan-2  C31  0.020
 DBO  plan-2  C34  0.020
 DBO  plan-2  C35  0.020
 DBO  plan-2  C37  0.020
 DBO  plan-2  C39  0.020
 DBO  plan-2  C41  0.020
 DBO  plan-2  C43  0.020
 DBO  plan-2  H35  0.020
 DBO  plan-2  H37  0.020
 DBO  plan-2  H39  0.020
 DBO  plan-2  H41  0.020
 DBO  plan-2  H43  0.020
 DBO  plan-3  C48  0.020
 DBO  plan-3  C50  0.020
 DBO  plan-3  C51  0.020
 DBO  plan-3  C52  0.020
 DBO  plan-3  C54  0.020
 DBO  plan-3  C56  0.020
 DBO  plan-3  C58  0.020
 DBO  plan-3  O60  0.020
 DBO  plan-3  H52  0.020
 DBO  plan-3  H54  0.020
 DBO  plan-3  H56  0.020
 DBO  plan-3  H58  0.020
 DBO  plan-4  C47  0.020
 DBO  plan-4  O60  0.020
 DBO  plan-4  C61  0.020
 DBO  plan-4  C62  0.020
 DBO  plan-4  C63  0.020
 DBO  plan-4  C65  0.020
 DBO  plan-4  C67  0.020
 DBO  plan-4  C69  0.020
 DBO  plan-4  H63  0.020
 DBO  plan-4  H65  0.020
 DBO  plan-4  H67  0.020
 DBO  plan-4  H69  0.020
 DBO  plan-5  N1   0.020
 DBO  plan-5  C3   0.020
 DBO  plan-5  C45  0.020
 DBO  plan-5  O46  0.020
 DBO  plan-5  C47  0.020
 DBO  plan-5  HN1  0.020

