# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 14:24:09 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCCCN1CCC2(CC1)OCc3ccccc23)[C@H]4CCCN4Cc5ccccc5
#
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
 0NN  0NN  1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide  ligand  67  32  .  2022-07-22  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_0NN
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
 0NN  C4   C  CR16  0  -0.259   -9.5443  -0.2291  -1.2308
 0NN  C3   C  CR16  0  -0.254   -8.6315   0.5531  -1.9327
 0NN  C2   C  CR16  0  -0.344   -7.3072   0.6401  -1.5159
 0NN  C1   C  CR56  0   0.127   -6.9181  -0.0738  -0.3950
 0NN  O1   O  O     0  -0.529   -5.7505  -1.1915   1.2457
 0NN  N1   N  NT    0  -0.426   -2.8290   0.7782   0.6741
 0NN  C10  C  CH2   0  -0.282   -3.8626   1.1061   1.6422
 0NN  C11  C  CH2   0  -0.429   -4.4360  -0.5218  -0.6506
 0NN  C12  C  CH2   0  -0.291   -3.0908  -0.5129   0.0601
 0NN  C14  C  CH2   0  -0.502   -0.3745   0.8656   0.2695
 0NN  C15  C  CH2   0  -0.233    0.9618   1.0542   0.9696
 0NN  C16  C  C     0   0.538    3.3049   1.3819   0.3348
 0NN  C17  C  CH1   0  -0.200    4.2987   1.3836  -0.8247
 0NN  C18  C  CH2   0  -0.474    4.7784   2.8276  -1.1039
 0NN  C19  C  CH2   0  -0.455    6.2776   2.8311  -0.7635
 0NN  N2   N  NH1   0  -0.639    2.0450   1.0643   0.0091
 0NN  C20  C  CH2   0  -0.258    6.4815   1.5599   0.0482
 0NN  C22  C  CR6   0   0.102    6.6132  -1.5036  -0.1672
 0NN  C23  C  CR16  0  -0.319    7.1079  -2.3101   0.8522
 0NN  C24  C  CR16  0  -0.241    8.2083  -3.1329   0.6399
 0NN  C25  C  CR16  0  -0.272    8.8338  -3.1514  -0.5984
 0NN  C26  C  CR16  0  -0.242    8.3504  -2.3433  -1.6217
 0NN  C27  C  CR16  0  -0.284    7.2500  -1.5266  -1.4065
 0NN  N3   N  NT    0  -0.422    5.5201   0.6539  -0.5459
 0NN  C5   C  CR16  0  -0.315   -9.1484  -0.9374  -0.1010
 0NN  C6   C  CR56  0   0.009   -7.8268  -0.8491   0.3028
 0NN  C7   C  CH2   0  -0.192   -7.1210  -1.4724   1.4659
 0NN  C8   C  CR5   0   0.175   -5.5797  -0.1470   0.2843
 0NN  C9   C  CH2   0  -0.425   -5.2317   1.1685   0.9856
 0NN  H1   H  HCR6  0   0.256  -10.5708  -0.2880  -1.5688
 0NN  H2   H  HCR6  0   0.256   -8.9552   1.0961  -2.8112
 0NN  H3   H  HCR6  0   0.248   -6.6032   1.2553  -2.0637
 0NN  H5   H  HCH2  0   0.193   -3.8834   0.3848   2.4775
 0NN  H6   H  HCH2  0   0.237   -3.6315   2.0803   2.0798
 0NN  H7   H  HCH2  0   0.230   -4.4088   0.1994  -1.4725
 0NN  H8   H  HCH2  0   0.243   -4.6193  -1.5050  -1.0898
 0NN  H9   H  HCH2  0   0.243   -2.3139  -0.7276  -0.6749
 0NN  H10  H  HCH2  0   0.195   -3.0500  -1.3277   0.8038
 0NN  H11  H  HCH2  0   0.230   -1.4656   1.7686   1.8661
 0NN  H12  H  HCH2  0   0.191   -1.3537   0.0201   1.9970
 0NN  H13  H  HCH2  0   0.239   -0.3476  -0.0642  -0.3049
 0NN  H14  H  HCH2  0   0.236   -0.5383   1.6798  -0.4417
 0NN  H15  H  HCH2  0   0.234    0.9616   1.9949   1.5266
 0NN  H16  H  HCH2  0   0.232    1.1145   0.2541   1.7007
 0NN  H17  H  HCH1  0   0.253    3.8160   0.9497  -1.7076
 0NN  H18  H  HCH2  0   0.252    4.6008   3.0967  -2.1441
 0NN  H19  H  HCH2  0   0.246    4.2355   3.5505  -0.4951
 0NN  H20  H  HCH2  0   0.233    6.8754   2.7888  -1.6749
 0NN  H21  H  HCH2  0   0.235    6.5786   3.7249  -0.2180
 0NN  H22  H  HNH1  0   0.402    1.8395   0.8063  -0.9427
 0NN  H23  H  HCH2  0   0.227    7.4946   1.1642  -0.0501
 0NN  H24  H  HCH2  0   0.204    6.2977   1.7338   1.1174
 0NN  H25  H  HCH2  0   0.252    4.5307  -1.1479  -0.4046
 0NN  H26  H  HCH2  0   0.216    5.1757  -0.6023   1.1343
 0NN  H27  H  HCR6  0   0.246    6.6310  -2.2941   1.8256
 0NN  H28  H  HCR6  0   0.252    8.5794  -3.7538   1.4454
 0NN  H29  H  HCR6  0   0.253    9.6945  -3.7864  -0.7646
 0NN  H30  H  HCR6  0   0.251    8.8344  -2.3501  -2.5903
 0NN  H31  H  HCR6  0   0.244    6.8824  -0.8906  -2.2022
 0NN  H33  H  HCR6  0   0.254   -9.8605  -1.5466   0.4419
 0NN  H34  H  HCH2  0   0.239   -7.2653  -2.5552   1.5235
 0NN  H35  H  HCH2  0   0.226   -7.4691  -1.0454   2.4155
 0NN  H36  H  HCH2  0   0.242   -5.9927   1.4087   1.7328
 0NN  H37  H  HCH2  0   0.229   -5.2421   1.9740   0.2455
 0NN  C13  C  CH2   0  -0.251   -1.5129   0.8456   1.2808
 0NN  C21  C  CH2   0  -0.328    5.3905  -0.6480   0.0557
 0NN  O2   O  O     0  -0.501    3.6381   1.6680   1.4793

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
 0NN  C4   C5   aromatic  1.391  0.020  1.391
 0NN  C4   C3   aromatic  1.392  0.020  1.392
 0NN  C5   C6   aromatic  1.385  0.020  1.385
 0NN  C3   C2   aromatic  1.391  0.020  1.391
 0NN  C6   C7   single    1.497  0.020  1.497
 0NN  C6   C1   aromatic  1.383  0.020  1.383
 0NN  C7   O1   single    1.416  0.020  1.416
 0NN  C2   C1   aromatic  1.385  0.020  1.385
 0NN  C1   C8   single    1.503  0.020  1.503
 0NN  O1   C8   single    1.430  0.020  1.430
 0NN  C8   C9   single    1.531  0.020  1.531
 0NN  C8   C11  single    1.524  0.020  1.524
 0NN  C9   C10  single    1.520  0.020  1.520
 0NN  C11  C12  single    1.521  0.020  1.521
 0NN  C10  N1   single    1.454  0.020  1.454
 0NN  C12  N1   single    1.453  0.020  1.453
 0NN  N1   C13  single    1.451  0.020  1.451
 0NN  C25  C24  aromatic  1.387  0.020  1.387
 0NN  C25  C26  aromatic  1.391  0.020  1.391
 0NN  C24  C23  aromatic  1.390  0.020  1.390
 0NN  C13  C14  single    1.523  0.020  1.523
 0NN  C26  C27  aromatic  1.387  0.020  1.387
 0NN  C14  C15  single    1.520  0.020  1.520
 0NN  C23  C22  aromatic  1.391  0.020  1.391
 0NN  O2   C16  double    1.226  0.020  1.226
 0NN  C27  C22  aromatic  1.394  0.020  1.394
 0NN  C22  C21  single    1.509  0.020  1.509
 0NN  C15  N2   single    1.448  0.020  1.448
 0NN  C16  N2   single    1.340  0.020  1.340
 0NN  C16  C17  single    1.527  0.020  1.527
 0NN  C21  N3   single    1.440  0.020  1.440
 0NN  C17  N3   single    1.450  0.020  1.450
 0NN  C17  C18  single    1.547  0.020  1.547
 0NN  N3   C20  single    1.449  0.020  1.449
 0NN  C18  C19  single    1.537  0.020  1.537
 0NN  C20  C19  single    1.522  0.020  1.522
 0NN  C4   H1   single    0.930  0.020  1.080
 0NN  C3   H2   single    0.930  0.020  1.080
 0NN  C2   H3   single    0.930  0.020  1.080
 0NN  C10  H5   single    0.970  0.020  1.090
 0NN  C10  H6   single    0.970  0.020  1.090
 0NN  C11  H7   single    0.970  0.020  1.090
 0NN  C11  H8   single    0.970  0.020  1.090
 0NN  C12  H9   single    0.970  0.020  1.090
 0NN  C12  H10  single    0.970  0.020  1.090
 0NN  C13  H11  single    0.970  0.020  1.090
 0NN  C13  H12  single    0.970  0.020  1.090
 0NN  C14  H13  single    0.970  0.020  1.090
 0NN  C14  H14  single    0.970  0.020  1.090
 0NN  C15  H15  single    0.970  0.020  1.090
 0NN  C15  H16  single    0.970  0.020  1.090
 0NN  C17  H17  single    0.970  0.020  1.090
 0NN  C18  H18  single    0.970  0.020  1.090
 0NN  C18  H19  single    0.970  0.020  1.090
 0NN  C19  H20  single    0.970  0.020  1.090
 0NN  C19  H21  single    0.970  0.020  1.090
 0NN  N2   H22  single    0.860  0.020  1.020
 0NN  C20  H23  single    0.970  0.020  1.090
 0NN  C20  H24  single    0.970  0.020  1.090
 0NN  C21  H25  single    0.970  0.020  1.090
 0NN  C21  H26  single    0.970  0.020  1.090
 0NN  C23  H27  single    0.930  0.020  1.080
 0NN  C24  H28  single    0.930  0.020  1.080
 0NN  C25  H29  single    0.930  0.020  1.080
 0NN  C26  H30  single    0.930  0.020  1.080
 0NN  C27  H31  single    0.930  0.020  1.080
 0NN  C5   H33  single    0.930  0.020  1.080
 0NN  C7   H34  single    0.970  0.020  1.090
 0NN  C7   H35  single    0.970  0.020  1.090
 0NN  C9   H36  single    0.970  0.020  1.090
 0NN  C9   H37  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
 0NN  H1   C4   C5   119.72  3.000
 0NN  H1   C4   C3   119.68  3.000
 0NN  C5   C4   C3   120.60  3.000
 0NN  H2   C3   C2   119.77  3.000
 0NN  H2   C3   C4   119.68  3.000
 0NN  C2   C3   C4   120.55  3.000
 0NN  H3   C2   C1   121.29  3.000
 0NN  H3   C2   C3   120.17  3.000
 0NN  C1   C2   C3   118.54  3.000
 0NN  C8   C1   C6   109.25  3.000
 0NN  C8   C1   C2   129.89  3.000
 0NN  C6   C1   C2   120.84  3.000
 0NN  C8   O1   C7   111.41  3.000
 0NN  C13  N1   C12  112.41  3.000
 0NN  C13  N1   C10  110.86  3.000
 0NN  C12  N1   C10  110.71  3.000
 0NN  H6   C10  H5   106.47  3.000
 0NN  H6   C10  C9   109.09  3.000
 0NN  H5   C10  C9   109.68  3.000
 0NN  H6   C10  N1   108.50  3.000
 0NN  H5   C10  N1   111.71  3.000
 0NN  C9   C10  N1   111.23  3.000
 0NN  H8   C11  H7   107.19  3.000
 0NN  H8   C11  C8   110.01  3.000
 0NN  H7   C11  C8   108.51  3.000
 0NN  H8   C11  C12  109.96  3.000
 0NN  H7   C11  C12  108.97  3.000
 0NN  C8   C11  C12  112.06  3.000
 0NN  H10  C12  H9   106.40  3.000
 0NN  H10  C12  C11  110.06  3.000
 0NN  H9   C12  C11  108.29  3.000
 0NN  H10  C12  N1   111.37  3.000
 0NN  H9   C12  N1   109.34  3.000
 0NN  C11  C12  N1   111.21  3.000
 0NN  H14  C14  H13  107.17  3.000
 0NN  H14  C14  C15  109.81  3.000
 0NN  H13  C14  C15  109.01  3.000
 0NN  H14  C14  C13  109.26  3.000
 0NN  H13  C14  C13  110.86  3.000
 0NN  C15  C14  C13  110.66  3.000
 0NN  H16  C15  H15  106.78  3.000
 0NN  H16  C15  N2   110.11  3.000
 0NN  H15  C15  N2   109.40  3.000
 0NN  H16  C15  C14  109.85  3.000
 0NN  H15  C15  C14  109.95  3.000
 0NN  N2   C15  C14  110.67  3.000
 0NN  N2   C16  C17  115.33  3.000
 0NN  C17  C16  O2   122.12  3.000
 0NN  N2   C16  O2   122.55  3.000
 0NN  H17  C17  N3   109.07  3.000
 0NN  H17  C17  C18  111.15  3.000
 0NN  N3   C17  C18  104.08  3.000
 0NN  H17  C17  C16  108.95  3.000
 0NN  C18  C17  C16  109.87  3.000
 0NN  N3   C17  C16  113.68  3.000
 0NN  H19  C18  H18  106.76  3.000
 0NN  H19  C18  C19  111.14  3.000
 0NN  H18  C18  C19  111.71  3.000
 0NN  H19  C18  C17  111.34  3.000
 0NN  H18  C18  C17  110.64  3.000
 0NN  C19  C18  C17  105.34  3.000
 0NN  H21  C19  H20  107.38  3.000
 0NN  H21  C19  C20  112.40  3.000
 0NN  H20  C19  C20  109.86  3.000
 0NN  H21  C19  C18  112.47  3.000
 0NN  H20  C19  C18  110.45  3.000
 0NN  C20  C19  C18  104.29  3.000
 0NN  H22  N2   C16  118.83  3.000
 0NN  H22  N2   C15  118.19  3.000
 0NN  C16  N2   C15  122.96  3.000
 0NN  H24  C20  H23  107.46  3.000
 0NN  H24  C20  N3   112.77  3.000
 0NN  H23  C20  N3   110.62  3.000
 0NN  H24  C20  C19  111.37  3.000
 0NN  H23  C20  C19  112.27  3.000
 0NN  N3   C20  C19  102.40  3.000
 0NN  C27  C22  C23  118.67  3.000
 0NN  C27  C22  C21  120.73  3.000
 0NN  C23  C22  C21  120.58  3.000
 0NN  H27  C23  C24  119.61  3.000
 0NN  H27  C23  C22  119.54  3.000
 0NN  C24  C23  C22  120.85  3.000
 0NN  H28  C24  C25  120.13  3.000
 0NN  H28  C24  C23  119.81  3.000
 0NN  C25  C24  C23  120.06  3.000
 0NN  H29  C25  C26  120.29  3.000
 0NN  H29  C25  C24  120.22  3.000
 0NN  C26  C25  C24  119.49  3.000
 0NN  H30  C26  C27  119.80  3.000
 0NN  H30  C26  C25  119.95  3.000
 0NN  C27  C26  C25  120.25  3.000
 0NN  H31  C27  C26  120.07  3.000
 0NN  H31  C27  C22  119.25  3.000
 0NN  C26  C27  C22  120.67  3.000
 0NN  C21  N3   C20  116.99  3.000
 0NN  C20  N3   C17  108.86  3.000
 0NN  C21  N3   C17  117.36  3.000
 0NN  H33  C5   C6   121.14  3.000
 0NN  H33  C5   C4   120.43  3.000
 0NN  C6   C5   C4   118.43  3.000
 0NN  C7   C6   C5   130.56  3.000
 0NN  C7   C6   C1   108.40  3.000
 0NN  C5   C6   C1   121.03  3.000
 0NN  H35  C7   H34  107.33  3.000
 0NN  H35  C7   C6   111.14  3.000
 0NN  H34  C7   C6   113.02  3.000
 0NN  H35  C7   O1   111.35  3.000
 0NN  H34  C7   O1   109.40  3.000
 0NN  C6   C7   O1   104.65  3.000
 0NN  C9   C8   C11  108.77  3.000
 0NN  C11  C8   O1   108.81  3.000
 0NN  C9   C8   O1   110.30  3.000
 0NN  C11  C8   C1   113.77  3.000
 0NN  C9   C8   C1   111.57  3.000
 0NN  O1   C8   C1   103.48  3.000
 0NN  H37  C9   H36  107.10  3.000
 0NN  H37  C9   C8   108.70  3.000
 0NN  H36  C9   C8   110.10  3.000
 0NN  H37  C9   C10  109.34  3.000
 0NN  H36  C9   C10  109.93  3.000
 0NN  C8   C9   C10  111.56  3.000
 0NN  H12  C13  H11  106.10  3.000
 0NN  H12  C13  C14  109.44  3.000
 0NN  H11  C13  C14  108.17  3.000
 0NN  H12  C13  N1   111.54  3.000
 0NN  H11  C13  N1   107.58  3.000
 0NN  C14  C13  N1   113.65  3.000
 0NN  H26  C21  H25  106.11  3.000
 0NN  H26  C21  N3   112.92  3.000
 0NN  H25  C21  N3   107.91  3.000
 0NN  H26  C21  C22  109.05  3.000
 0NN  H25  C21  C22  108.36  3.000
 0NN  N3   C21  C22  112.21  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
 0NN  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 0NN  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 0NN  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 0NN  CONST_04  C6   C1   C2   C3      0.00   0.0  0
 0NN  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 0NN  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 0NN  CONST_07  C25  C24  C23  C22     0.00   0.0  0
 0NN  CONST_08  C25  C26  C27  C22     0.00   0.0  0
 0NN  CONST_09  C26  C25  C24  C23     0.00   0.0  0
 0NN  CONST_10  C26  C27  C22  C23     0.00   0.0  0
 0NN  CONST_11  C27  C26  C25  C24     0.00   0.0  0
 0NN  CONST_12  C27  C22  C23  C24     0.00   0.0  0
 0NN  CONST_13  C8   C1   C2   C3    180.00   0.0  0
 0NN  CONST_14  C8   C1   C6   C5    180.00   0.0  0
 0NN  CONST_15  C8   C1   C6   C7      0.00   0.0  0
 0NN  CONST_16  C24  C23  C22  C21   180.00   0.0  0
 0NN  CONST_17  C26  C27  C22  C21   180.00   0.0  0
 0NN  CONST_18  H3   C2   C3   C4    180.00   0.0  0
 0NN  CONST_19  H33  C5   C4   C3    180.00   0.0  0
 0NN  CONST_20  H1   C4   C3   C2    180.00   0.0  0
 0NN  CONST_21  H2   C3   C2   C1    180.00   0.0  0
 0NN  CONST_22  H28  C24  C23  C22   180.00   0.0  0
 0NN  CONST_23  H30  C26  C27  C22   180.00   0.0  0
 0NN  CONST_24  H29  C25  C24  C23   180.00   0.0  0
 0NN  CONST_25  H31  C27  C22  C23   180.00   0.0  0
 0NN  CONST_26  H27  C23  C24  C25   180.00   0.0  0
 0NN  CONST_27  C17  C16  N2   C15   180.00   0.0  0
 0NN  CONST_28  H22  N2   C16  C17     0.00   0.0  0
 0NN  CONST_29  C15  N2   C16  O2      0.00   0.0  0
 0NN  Var_01    O1   C8   C1   C2   -171.43  30.0  1
 0NN  Var_02    O1   C7   C6   C1     -9.62  30.0  1
 0NN  Var_03    C10  C9   C8   C1   -178.54  30.0  3
 0NN  Var_04    C12  C11  C8   C1    176.98  30.0  3
 0NN  Var_05    C8   C9   C10  N1     57.15  30.0  1
 0NN  Var_06    C8   C11  C12  N1    -56.39  30.0  1
 0NN  Var_07    C11  C12  N1   C10    59.37  30.0  1
 0NN  Var_08    C9   C10  N1   C12   -59.97  30.0  1
 0NN  Var_09    C19  C20  N3   C17   -40.27  30.0  1
 0NN  Var_10    C20  C19  C18  C17   -15.71  30.0  1
 0NN  Var_11    N3   C20  C19  C18    33.14  30.0  1
 0NN  Var_12    C22  C21  N3   C17   158.67  30.0  1
 0NN  Var_13    N3   C21  C22  C23   139.51  30.0  2
 0NN  Var_14    C14  C13  N1   C10  -165.31  30.0  3
 0NN  Var_15    C15  C14  C13  N1    175.24  30.0  3
 0NN  Var_16    N2   C15  C14  C13   179.61  30.0  3
 0NN  Var_17    C16  N2   C15  C14   171.32  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
 0NN  chir_01  C17  C16  N3  C18  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
 0NN  plan-1  C22  0.020
 0NN  plan-1  C23  0.020
 0NN  plan-1  C24  0.020
 0NN  plan-1  C25  0.020
 0NN  plan-1  C26  0.020
 0NN  plan-1  C27  0.020
 0NN  plan-1  H27  0.020
 0NN  plan-1  H28  0.020
 0NN  plan-1  H29  0.020
 0NN  plan-1  H30  0.020
 0NN  plan-1  H31  0.020
 0NN  plan-1  C21  0.020
 0NN  plan-2  C4   0.020
 0NN  plan-2  C3   0.020
 0NN  plan-2  C2   0.020
 0NN  plan-2  C1   0.020
 0NN  plan-2  C5   0.020
 0NN  plan-2  C6   0.020
 0NN  plan-2  C7   0.020
 0NN  plan-2  C8   0.020
 0NN  plan-2  H1   0.020
 0NN  plan-2  H2   0.020
 0NN  plan-2  H3   0.020
 0NN  plan-2  H33  0.020
 0NN  plan-3  C15  0.020
 0NN  plan-3  C16  0.020
 0NN  plan-3  C17  0.020
 0NN  plan-3  N2   0.020
 0NN  plan-3  H22  0.020
 0NN  plan-3  O2   0.020

