# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:28:20 2022
#   Inital geometry file: a 160 line input string
#   Ligand name: 3-[(7-carbamimidoylnaphthalen-2-yl)methyl]-5-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-methyl-1H-3,1-benzimidazol-3-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=N)N1CCC(CC1)Oc2ccc3[nH]c(C)[n+](Cc4ccc5ccc(cc5c4)C(N)=N)c3c2
#
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
 711  711  3-[(7-carbamimidoylnaphthalen-2-yl)methyl]-5-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-methyl-1H-3,1-benzimidazol-3-ium  ligand  65  34  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_711
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
 711  N1    N  N     0  -0.650   -8.4047   0.7978  -2.1392
 711  C1    C  C     0   0.339   -8.2501   1.1204  -0.9129
 711  N2    N  NH2   0  -0.823   -9.2429   1.4263  -0.0279
 711  C2    C  CR6   0   0.047   -6.8653   1.2345  -0.3749
 711  C3    C  CR16  0  -0.350   -5.8540   0.5142  -0.9607
 711  C4    C  CR66  0   0.166   -4.5311   0.5917  -0.4797
 711  C5    C  CR16  0  -0.377   -3.4840  -0.1592  -1.0661
 711  C6    C  CR6   0   0.136   -2.2039  -0.0741  -0.5920
 711  C7    C  CR16  0  -0.280   -1.9170   0.7781   0.5023
 711  C8    C  CR16  0  -0.294   -2.9073   1.5088   1.0930
 711  C9    C  CR66  0   0.102   -4.2393   1.4357   0.6202
 711  C10   C  CR16  0  -0.296   -5.2898   2.1773   1.2024
 711  C11   C  CR16  0  -0.290   -6.5663   2.0789   0.7211
 711  C12   C  CH2   0  -0.453   -1.1048  -0.8795  -1.2273
 711  N21   N  NR5   1  -0.518   -0.5071  -1.8193  -0.2849
 711  C21   C  CR5   0   0.605   -1.0568  -2.9732   0.0993
 711  C22   C  CH3   0  -0.760   -2.3326  -3.5234  -0.3910
 711  N22   N  NR15  0  -0.673   -0.2724  -3.5374   1.0053
 711  C23   C  CR56  0   0.307    0.8256  -2.7371   1.2394
 711  C24   C  CR16  0  -0.278    1.9150  -2.8625   2.0883
 711  C25   C  CR16  0  -0.352    2.8491  -1.8462   2.0586
 711  C26   C  CR6   0   0.387    2.6989  -0.7286   1.2193
 711  C27   C  CR16  0  -0.405    1.6031  -0.6010   0.3780
 711  C28   C  CR56  0   0.347    0.6770  -1.6325   0.4075
 711  O     O  O2    0  -0.509    3.6391   0.2430   1.2904
 711  C31   C  CH1   0   0.038    4.3434   0.5677   0.0869
 711  C32   C  CH2   0  -0.450    5.4195  -0.4679  -0.2114
 711  C33   C  CH2   0  -0.346    6.2672  -0.0188  -1.4014
 711  N31   N  NT    0  -0.429    6.8350   1.2993  -1.1687
 711  C34   C  CH2   0  -0.376    5.7876   2.2845  -0.9736
 711  C35   C  CH2   0  -0.455    4.9415   1.9540   0.2539
 711  C36   C  C     0   0.403    8.0621   1.4580  -0.5652
 711  N32   N  N     0  -0.677    8.4898   2.5082   0.0280
 711  C37   C  CH3   0  -0.757    9.0115   0.2937  -0.6632
 711  HN1   H  H     0   0.325   -9.3897   0.7132  -2.3755
 711  HN21  H  HNH2  0   0.396   -9.0757   1.2797   0.9539
 711  HN2A  H  HNH2  0   0.393  -10.1910   1.2324  -0.3086
 711  H3    H  HCR6  0   0.256   -6.0728  -0.1306  -1.8027
 711  H5    H  HCR6  0   0.264   -3.7125  -0.8061  -1.9058
 711  H7    H  HCR6  0   0.261   -0.9028   0.8583   0.8747
 711  H8    H  HCR6  0   0.263   -2.6802   2.1571   1.9303
 711  H10   H  HCR6  0   0.262   -5.0759   2.8336   2.0368
 711  H11   H  HCR6  0   0.263   -7.3456   2.6756   1.1769
 711  H121  H  HCH2  0   0.321   -0.3016  -0.2424  -1.5958
 711  H122  H  HCH2  0   0.320   -1.4739  -1.4373  -2.0869
 711  H221  H  HCH3  0   0.303   -3.1704  -2.9658   0.0291
 711  H222  H  HCH3  0   0.295   -2.3911  -3.4602  -1.4765
 711  H223  H  HCH3  0   0.304   -2.4331  -4.5651  -0.0985
 711  HN22  H  HNR5  0   0.455   -0.4647  -4.4270   1.4448
 711  H24   H  HCR6  0   0.294    2.0357  -3.7190   2.7367
 711  H25   H  HCR6  0   0.282    3.7196  -1.8989   2.6987
 711  H27   H  HCR6  0   0.307    1.4757   0.2668  -0.2557
 711  H31   H  HCH1  0   0.230    3.6405   0.6001  -0.7559
 711  H321  H  HCH2  0   0.237    6.0614  -0.5895   0.6668
 711  H322  H  HCH2  0   0.249    4.9709  -1.4407  -0.4294
 711  H331  H  HCH2  0   0.252    5.6485   0.0305  -2.3026
 711  H332  H  HCH2  0   0.279    7.0451  -0.7484  -1.6074
 711  H341  H  HCH2  0   0.265    6.2012   3.2891  -0.9060
 711  H342  H  HCH2  0   0.259    5.1594   2.2845  -1.8690
 711  H351  H  HCH2  0   0.239    5.5644   1.9912   1.1527
 711  H352  H  HCH2  0   0.254    4.1489   2.6967   0.3679
 711  HN32  H  H     0   0.323    7.7967   3.2468   0.0818
 711  H371  H  HCH3  0   0.252    8.6694  -0.5595  -0.0748
 711  H372  H  HCH3  0   0.254    9.1383  -0.0474  -1.6911
 711  H373  H  HCH3  0   0.262    9.9798   0.5991  -0.2773

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
 711  N1   C1    double    1.277  0.020  1.277
 711  N1   HN1   single    0.890  0.020  1.040
 711  C1   N2    single    1.365  0.020  1.365
 711  C1   C2    single    1.490  0.020  1.490
 711  N2   HN21  single    0.890  0.020  1.040
 711  N2   HN2A  single    0.890  0.020  1.040
 711  C2   C3    aromatic  1.373  0.020  1.373
 711  C2   C11   aromatic  1.415  0.020  1.415
 711  C3   C4    aromatic  1.410  0.020  1.410
 711  C3   H3    single    0.930  0.020  1.080
 711  C4   C5    aromatic  1.416  0.020  1.416
 711  C4   C9    aromatic  1.417  0.020  1.417
 711  C5   C6    aromatic  1.368  0.020  1.368
 711  C5   H5    single    0.930  0.020  1.080
 711  C6   C7    aromatic  1.416  0.020  1.416
 711  C6   C12   single    1.503  0.020  1.503
 711  C7   C8    aromatic  1.365  0.020  1.365
 711  C7   H7    single    0.930  0.020  1.080
 711  C8   C9    aromatic  1.415  0.020  1.415
 711  C8   H8    single    0.930  0.020  1.080
 711  C9   C10   aromatic  1.412  0.020  1.412
 711  C10  C11   aromatic  1.368  0.020  1.368
 711  C10  H10   single    0.930  0.020  1.080
 711  C11  H11   single    0.930  0.020  1.080
 711  C12  N21   single    1.459  0.020  1.459
 711  C12  H121  single    0.970  0.020  1.090
 711  C12  H122  single    0.970  0.020  1.090
 711  N21  C21   aromatic  1.335  0.020  1.335
 711  N21  C28   aromatic  1.384  0.020  1.384
 711  C21  C22   single    1.473  0.020  1.473
 711  C21  N22   aromatic  1.325  0.020  1.325
 711  C22  H221  single    0.970  0.020  1.090
 711  C22  H222  single    0.970  0.020  1.090
 711  C22  H223  single    0.970  0.020  1.090
 711  N22  C23   aromatic  1.379  0.020  1.379
 711  N22  HN22  single    0.860  0.020  1.020
 711  C23  C24   aromatic  1.387  0.020  1.387
 711  C23  C28   aromatic  1.391  0.020  1.391
 711  C24  C25   aromatic  1.381  0.020  1.381
 711  C24  H24   single    0.930  0.020  1.080
 711  C25  C26   aromatic  1.406  0.020  1.406
 711  C25  H25   single    0.930  0.020  1.080
 711  C26  C27   aromatic  1.387  0.020  1.387
 711  C26  O     single    1.354  0.020  1.354
 711  C27  C28   aromatic  1.387  0.020  1.387
 711  C27  H27   single    0.930  0.020  1.080
 711  O    C31   single    1.432  0.020  1.432
 711  C31  C32   single    1.523  0.020  1.523
 711  C31  C35   single    1.519  0.020  1.519
 711  C31  H31   single    0.970  0.020  1.090
 711  C32  C33   single    1.529  0.020  1.529
 711  C32  H321  single    0.970  0.020  1.090
 711  C32  H322  single    0.970  0.020  1.090
 711  C33  N31   single    1.454  0.020  1.454
 711  C33  H331  single    0.970  0.020  1.090
 711  C33  H332  single    0.970  0.020  1.090
 711  N31  C34   single    1.451  0.020  1.451
 711  N31  C36   single    1.377  0.020  1.377
 711  C34  C35   single    1.527  0.020  1.527
 711  C34  H341  single    0.970  0.020  1.090
 711  C34  H342  single    0.970  0.020  1.090
 711  C35  H351  single    0.970  0.020  1.090
 711  C35  H352  single    0.970  0.020  1.090
 711  C36  N32   double    1.280  0.020  1.280
 711  C36  C37   single    1.505  0.020  1.505
 711  N32  HN32  single    0.890  0.020  1.040
 711  C37  H371  single    0.970  0.020  1.090
 711  C37  H372  single    0.970  0.020  1.090
 711  C37  H373  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
 711  HN1   N1   C1    111.18  3.000
 711  C2    C1   N2    115.14  3.000
 711  C2    C1   N1    118.58  3.000
 711  N2    C1   N1    126.24  3.000
 711  HN2A  N2   HN21  113.58  3.000
 711  HN2A  N2   C1    117.43  3.000
 711  HN21  N2   C1    118.62  3.000
 711  C11   C2   C3    119.19  3.000
 711  C11   C2   C1    121.44  3.000
 711  C3    C2   C1    119.37  3.000
 711  H3    C3   C4    119.18  3.000
 711  H3    C3   C2    119.70  3.000
 711  C4    C3   C2    121.12  3.000
 711  C9    C4   C5    119.02  3.000
 711  C9    C4   C3    119.40  3.000
 711  C5    C4   C3    121.58  3.000
 711  H5    C5   C6    120.18  3.000
 711  H5    C5   C4    118.77  3.000
 711  C6    C5   C4    121.05  3.000
 711  C12   C6   C7    120.05  3.000
 711  C12   C6   C5    120.29  3.000
 711  C7    C6   C5    119.66  3.000
 711  H7    C7   C8    119.39  3.000
 711  H7    C7   C6    119.98  3.000
 711  C8    C7   C6    120.62  3.000
 711  H8    C8   C9    119.11  3.000
 711  H8    C8   C7    120.19  3.000
 711  C9    C8   C7    120.70  3.000
 711  C10   C9   C8    122.37  3.000
 711  C10   C9   C4    118.68  3.000
 711  C8    C9   C4    118.95  3.000
 711  H10   C10  C11   119.94  3.000
 711  H10   C10  C9    119.29  3.000
 711  C11   C10  C9    120.77  3.000
 711  H11   C11  C10   118.96  3.000
 711  H11   C11  C2    120.19  3.000
 711  C10   C11  C2    120.83  3.000
 711  H122  C12  H121  106.40  3.000
 711  H122  C12  N21   108.58  3.000
 711  H121  C12  N21   107.04  3.000
 711  H122  C12  C6    111.11  3.000
 711  H121  C12  C6    111.63  3.000
 711  N21   C12  C6    111.82  3.000
 711  C28   N21  C21   108.97  3.000
 711  C28   N21  C12   125.91  3.000
 711  C21   N21  C12   125.04  3.000
 711  N22   C21  C22   125.55  3.000
 711  N22   C21  N21   108.74  3.000
 711  C22   C21  N21   125.71  3.000
 711  H223  C22  H222  108.60  3.000
 711  H223  C22  H221  108.39  3.000
 711  H222  C22  H221  108.24  3.000
 711  H223  C22  C21   110.39  3.000
 711  H222  C22  C21   110.89  3.000
 711  H221  C22  C21   110.25  3.000
 711  HN22  N22  C23   126.06  3.000
 711  HN22  N22  C21   124.03  3.000
 711  C23   N22  C21   109.91  3.000
 711  C28   C23  C24   121.46  3.000
 711  C28   C23  N22   105.93  3.000
 711  C24   C23  N22   132.62  3.000
 711  H24   C24  C25   121.37  3.000
 711  H24   C24  C23   121.77  3.000
 711  C25   C24  C23   116.86  3.000
 711  H25   C25  C26   118.55  3.000
 711  H25   C25  C24   119.73  3.000
 711  C26   C25  C24   121.72  3.000
 711  O     C26  C27   120.95  3.000
 711  O     C26  C25   117.71  3.000
 711  C27   C26  C25   121.30  3.000
 711  H27   C27  C28   122.03  3.000
 711  H27   C27  C26   121.46  3.000
 711  C28   C27  C26   116.50  3.000
 711  C27   C28  C23   122.16  3.000
 711  C27   C28  N21   131.38  3.000
 711  C23   C28  N21   106.46  3.000
 711  C31   O    C26   117.41  3.000
 711  H31   C31  C35   108.03  3.000
 711  H31   C31  C32   108.79  3.000
 711  C35   C31  C32   111.35  3.000
 711  H31   C31  O     109.69  3.000
 711  C35   C31  O     107.96  3.000
 711  C32   C31  O     110.98  3.000
 711  H322  C32  H321  107.57  3.000
 711  H322  C32  C33   109.50  3.000
 711  H321  C32  C33   109.39  3.000
 711  H322  C32  C31   110.75  3.000
 711  H321  C32  C31   109.44  3.000
 711  C33   C32  C31   110.15  3.000
 711  H332  C33  H331  106.20  3.000
 711  H332  C33  N31   111.08  3.000
 711  H331  C33  N31   108.17  3.000
 711  H332  C33  C32   110.33  3.000
 711  H331  C33  C32   109.93  3.000
 711  N31   C33  C32   111.00  3.000
 711  C36   N31  C34   120.41  3.000
 711  C36   N31  C33   121.52  3.000
 711  C34   N31  C33   110.80  3.000
 711  H342  C34  H341  105.61  3.000
 711  H342  C34  C35   109.86  3.000
 711  H341  C34  C35   111.12  3.000
 711  H342  C34  N31   107.72  3.000
 711  H341  C34  N31   111.14  3.000
 711  C35   C34  N31   111.17  3.000
 711  H352  C35  H351  107.71  3.000
 711  H352  C35  C34   109.81  3.000
 711  H351  C35  C34   109.72  3.000
 711  H352  C35  C31   110.27  3.000
 711  H351  C35  C31   110.21  3.000
 711  C34   C35  C31   109.10  3.000
 711  C37   C36  N32   117.00  3.000
 711  C37   C36  N31   116.39  3.000
 711  N32   C36  N31   126.56  3.000
 711  HN32  N32  C36   113.19  3.000
 711  H373  C37  H372  108.62  3.000
 711  H373  C37  H371  107.92  3.000
 711  H372  C37  H371  107.46  3.000
 711  H373  C37  C36   108.76  3.000
 711  H372  C37  C36   112.12  3.000
 711  H371  C37  C36   111.82  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
 711  CONST_01  C5    C4   C3   C2    180.00   0.0  0
 711  CONST_02  C9    C4   C3   C2      0.00   0.0  0
 711  CONST_03  C9    C10  C11  C2      0.00   0.0  0
 711  CONST_04  C10   C11  C2   C3      0.00   0.0  0
 711  CONST_05  C6    C5   C4   C3    180.00   0.0  0
 711  CONST_06  C8    C9   C4   C3    180.00   0.0  0
 711  CONST_07  C10   C9   C4   C3      0.00   0.0  0
 711  CONST_08  C11   C2   C3   C4      0.00   0.0  0
 711  CONST_09  C7    C6   C5   C4      0.00   0.0  0
 711  CONST_10  C7    C8   C9   C4      0.00   0.0  0
 711  CONST_11  C11   C10  C9   C4      0.00   0.0  0
 711  CONST_12  C8    C9   C4   C5      0.00   0.0  0
 711  CONST_13  C10   C9   C4   C5    180.00   0.0  0
 711  CONST_14  C8    C7   C6   C5      0.00   0.0  0
 711  CONST_15  C9    C4   C5   C6      0.00   0.0  0
 711  CONST_16  C9    C8   C7   C6      0.00   0.0  0
 711  CONST_17  C10   C9   C8   C7    180.00   0.0  0
 711  CONST_18  C11   C10  C9   C8    180.00   0.0  0
 711  CONST_19  C23   N22  C21  N21     0.00   0.0  0
 711  CONST_20  N22   C23  C28  N21     0.00   0.0  0
 711  CONST_21  C24   C23  C28  N21   180.00   0.0  0
 711  CONST_22  C26   C27  C28  N21   180.00   0.0  0
 711  CONST_23  C23   C28  N21  C21     0.00   0.0  0
 711  CONST_24  C27   C28  N21  C21   180.00   0.0  0
 711  CONST_25  C24   C23  N22  C21   180.00   0.0  0
 711  CONST_26  C28   C23  N22  C21     0.00   0.0  0
 711  CONST_27  C28   N21  C21  N22     0.00   0.0  0
 711  CONST_28  C25   C24  C23  N22   180.00   0.0  0
 711  CONST_29  C27   C28  C23  N22   180.00   0.0  0
 711  CONST_30  C26   C25  C24  C23     0.00   0.0  0
 711  CONST_31  C26   C27  C28  C23     0.00   0.0  0
 711  CONST_32  C27   C28  C23  C24     0.00   0.0  0
 711  CONST_33  C27   C26  C25  C24     0.00   0.0  0
 711  CONST_34  C28   C23  C24  C25     0.00   0.0  0
 711  CONST_35  C28   C27  C26  C25     0.00   0.0  0
 711  CONST_36  C4    C3   C2   C1    180.00   0.0  0
 711  CONST_37  C10   C11  C2   C1    180.00   0.0  0
 711  CONST_38  C12   C6   C5   C4    180.00   0.0  0
 711  CONST_39  C12   C6   C7   C8    180.00   0.0  0
 711  CONST_40  N22   C21  N21  C12   180.00   0.0  0
 711  CONST_41  C23   C28  N21  C12   180.00   0.0  0
 711  CONST_42  C27   C28  N21  C12     0.00   0.0  0
 711  CONST_43  C28   N21  C21  C22   180.00   0.0  0
 711  CONST_44  C23   N22  C21  C22   180.00   0.0  0
 711  CONST_45  O     C26  C25  C24   180.00   0.0  0
 711  CONST_46  O     C26  C27  C28   180.00   0.0  0
 711  CONST_47  H10   C10  C11  C2    180.00   0.0  0
 711  CONST_48  H11   C11  C2   C3    180.00   0.0  0
 711  CONST_49  H5    C5   C4   C3      0.00   0.0  0
 711  CONST_50  H8    C8   C9   C4    180.00   0.0  0
 711  CONST_51  H3    C3   C4   C5      0.00   0.0  0
 711  CONST_52  H7    C7   C6   C5    180.00   0.0  0
 711  CONST_53  HN22  N22  C21  N21   180.00   0.0  0
 711  CONST_54  H27   C27  C28  N21     0.00   0.0  0
 711  CONST_55  H24   C24  C23  N22     0.00   0.0  0
 711  CONST_56  H25   C25  C24  C23   180.00   0.0  0
 711  CONST_59  N32   C36  N31  C34     0.00   0.0  0
 711  CONST_60  C37   C36  N31  C34   180.00   0.0  0
 711  CONST_61  HN1   N1   C1   C2    180.00   0.0  0
 711  CONST_63  HN2A  N2   C1   C2    180.00   0.0  0
 711  CONST_64  HN32  N32  C36  N31     0.00   0.0  0
 711  Var_01    N31   C33  C32  C31    55.58  30.0  1
 711  Var_02    N31   C34  C35  C31   -57.88  30.0  1
 711  Var_03    C34   N31  C33  C32   -60.27  30.0  1
 711  Var_04    C35   C34  N31  C33    61.78  30.0  1
 711  Var_05    N21   C12  C6   C5   -118.28  30.0  2
 711  Var_06    C21   N21  C12  C6     76.85  30.0  2
 711  Var_07    C3    C2   C1   N1    -26.04  30.0  2
 711  Var_08    H221  C22  C21  N21   -73.47  30.0  2
 711  Var_09    H371  C37  C36  N31   -68.97  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
 711  chir_01  C31  O  C32  C35  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
 711  plan-1  C12   0.020
 711  plan-1  N21   0.020
 711  plan-1  C21   0.020
 711  plan-1  C22   0.020
 711  plan-1  N22   0.020
 711  plan-1  C23   0.020
 711  plan-1  C24   0.020
 711  plan-1  C25   0.020
 711  plan-1  C26   0.020
 711  plan-1  C27   0.020
 711  plan-1  C28   0.020
 711  plan-1  O     0.020
 711  plan-1  HN22  0.020
 711  plan-1  H24   0.020
 711  plan-1  H25   0.020
 711  plan-1  H27   0.020
 711  plan-2  C1    0.020
 711  plan-2  C2    0.020
 711  plan-2  C3    0.020
 711  plan-2  C4    0.020
 711  plan-2  C5    0.020
 711  plan-2  C6    0.020
 711  plan-2  C7    0.020
 711  plan-2  C8    0.020
 711  plan-2  C9    0.020
 711  plan-2  C10   0.020
 711  plan-2  C11   0.020
 711  plan-2  C12   0.020
 711  plan-2  H3    0.020
 711  plan-2  H5    0.020
 711  plan-2  H7    0.020
 711  plan-2  H8    0.020
 711  plan-2  H10   0.020
 711  plan-2  H11   0.020
 711  plan-3  C33   0.020
 711  plan-3  N31   0.020
 711  plan-3  C34   0.020
 711  plan-3  C36   0.020
 711  plan-3  N32   0.020
 711  plan-3  C37   0.020
 711  plan-3  HN32  0.020
 711  plan-4  N1    0.020
 711  plan-4  C1    0.020
 711  plan-4  N2    0.020
 711  plan-4  C2    0.020
 711  plan-4  HN1   0.020
 711  plan-4  HN21  0.020
 711  plan-4  HN2A  0.020

