# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 01:08:01 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 3-({(5R)-3-[3-(1H-imidazol-1-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl}methyl)benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@]1(N(Cc2cccc(c2)C#N)C(=O)N(CCCn3ccnc3)C1=O)c4cccc5ccccc45
#
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
 3MN  3MN  3-({(5R)-3-[3-(1H-imidazol-1-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl}methyl)benzonitrile  ligand  60  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3MN
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
 3MN  C2    C  CH2   0  -0.302  -3.8469   2.9235   0.8575
 3MN  N4    N  NR5   0  -0.399  -5.0067   2.9782  -0.0069
 3MN  C29   C  CR15  0   0.096  -5.2713   3.9220  -0.9347
 3MN  C21   C  CR15  0  -0.107  -6.0031   2.0466  -0.0913
 3MN  C30   C  CR15  0  -0.218  -6.8359   2.4902  -1.0783
 3MN  N5    N  N     0  -0.457  -6.3693   3.6641  -1.5981
 3MN  C1    C  CH2   0  -0.448  -2.8002   1.9407   0.3511
 3MN  C16   C  CH2   0  -0.316  -1.5817   1.9419   1.2645
 3MN  C18   C  CR5   0   0.772   0.3289   1.2934  -0.2025
 3MN  N2    N  NR5   0  -0.506   1.0958   0.1974  -0.3889
 3MN  C14   C  CR5   0  -0.131   0.7248  -0.9033   0.4884
 3MN  C4    C  CR5   0   0.590  -0.3712  -0.2387   1.3305
 3MN  N1    N  NR5   0  -0.556  -0.5708   1.0060   0.8195
 3MN  O2    O  O     0  -0.418  -0.9623  -0.7270   2.2617
 3MN  C11   C  CH2   0  -0.431   2.1942   0.1639  -1.3311
 3MN  C19   C  CR6   0   0.154   3.5359   0.5511  -0.7567
 3MN  C12   C  CR16  0  -0.299   3.7274   1.7812  -0.1406
 3MN  C15   C  CR6   0   0.030   4.9799   2.1127   0.3708
 3MN  C23   C  CR16  0  -0.254   6.0563   1.2312   0.2673
 3MN  C5    C  CR16  0  -0.230   5.8636   0.0131  -0.3579
 3MN  C6    C  CR16  0  -0.285   4.6139  -0.3215  -0.8630
 3MN  C7    C  CSP   0   0.056   5.1647   3.3794   1.0036
 3MN  N3    N  NS    0  -0.250   5.3141   4.4015   1.5138
 3MN  C20   C  CR16  0  -0.239  -0.7249  -2.8418  -2.4734
 3MN  C13   C  CR16  0  -0.320  -0.9205  -4.0979  -1.9857
 3MN  C17   C  CR66  0   0.098  -0.6807  -4.3720  -0.6205
 3MN  C24   C  CR66  0   0.100  -0.2108  -3.3442   0.2509
 3MN  C25   C  CR6   0   0.148   0.0833  -2.0560  -0.3096
 3MN  C26   C  CR16  0  -0.323  -0.2220  -1.8337  -1.6313
 3MN  C27   C  CR16  0  -0.302  -0.9402  -5.6687  -0.1172
 3MN  C8    C  CR16  0  -0.260  -0.7849  -5.9565   1.2086
 3MN  C9    C  CR16  0  -0.243  -0.3826  -4.9359   2.0884
 3MN  C10   C  CR16  0  -0.346  -0.1100  -3.6763   1.6269
 3MN  C28   C  CH3   0  -0.652   1.9381  -1.3010   1.3348
 3MN  H21A  H  HCH2  0   0.270  -4.1750   2.6535   1.8623
 3MN  H22   H  HCH2  0   0.271  -3.4291   3.9292   0.9159
 3MN  H29   H  HCR5  0   0.279  -4.6287   4.7789  -1.0764
 3MN  H21   H  HCR5  0   0.289  -6.0337   1.1783   0.5458
 3MN  H30   H  HCR5  0   0.250  -7.7439   2.0280  -1.4336
 3MN  H11   H  HCH2  0   0.253  -2.5046   2.2169  -0.6633
 3MN  H12A  H  HCH2  0   0.253  -3.2252   0.9349   0.3067
 3MN  H161  H  HCH2  0   0.276  -1.8597   1.6666   2.2813
 3MN  H162  H  HCH2  0   0.274  -1.1334   2.9348   1.3103
 3MN  H111  H  HCH2  0   0.291   2.2589  -0.8398  -1.7522
 3MN  H112  H  HCH2  0   0.301   1.9424   0.8255  -2.1614
 3MN  H12   H  HCR6  0   0.279   2.9173   2.4937  -0.0602
 3MN  H23   H  HCR6  0   0.284   7.0234   1.5016   0.6686
 3MN  H5    H  HCR6  0   0.277   6.6872  -0.6816  -0.4486
 3MN  H6    H  HCR6  0   0.274   4.4753  -1.2828  -1.3432
 3MN  H20   H  HCR6  0   0.263  -0.9332  -2.6092  -3.5090
 3MN  H13   H  HCR6  0   0.260  -1.2782  -4.8947  -2.6268
 3MN  H26   H  HCR6  0   0.275  -0.0660  -0.8594  -2.0711
 3MN  H27   H  HCR6  0   0.258  -1.2785  -6.4310  -0.8086
 3MN  H8    H  HCR6  0   0.260  -0.9900  -6.9504   1.5838
 3MN  H9    H  HCR6  0   0.260  -0.2994  -5.1407   3.1478
 3MN  H10   H  HCR6  0   0.247   0.1377  -2.9215   2.3523
 3MN  H281  H  HCH3  0   0.264   2.4288  -0.4065   1.7152
 3MN  H282  H  HCH3  0   0.263   1.6800  -1.9175   2.1871
 3MN  H283  H  HCH3  0   0.259   2.6542  -1.8591   0.7333
 3MN  O1    O  O     0  -0.482   0.3933   2.3531  -0.7861

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
 3MN  C2   N4    single    1.447  0.020  1.447
 3MN  C2   C1    single    1.522  0.020  1.522
 3MN  C2   H21A  single    0.970  0.020  1.090
 3MN  C2   H22   single    0.970  0.020  1.090
 3MN  N4   C29   aromatic  1.350  0.020  1.350
 3MN  N4   C21   aromatic  1.367  0.020  1.367
 3MN  C29  N5    aromatic  1.309  0.020  1.309
 3MN  C29  H29   single    0.930  0.020  1.080
 3MN  C21  C30   aromatic  1.366  0.020  1.366
 3MN  C21  H21   single    0.930  0.020  1.080
 3MN  C30  N5    aromatic  1.366  0.020  1.366
 3MN  C30  H30   single    0.930  0.020  1.080
 3MN  C1   C16   single    1.523  0.020  1.523
 3MN  C1   H11   single    0.970  0.020  1.090
 3MN  C1   H12A  single    0.970  0.020  1.090
 3MN  C16  N1    single    1.448  0.020  1.448
 3MN  C16  H161  single    0.970  0.020  1.090
 3MN  C16  H162  single    0.970  0.020  1.090
 3MN  C18  N2    single    1.351  0.020  1.351
 3MN  C18  N1    single    1.392  0.020  1.392
 3MN  C18  O1    double    1.211  0.020  1.211
 3MN  N2   C14   single    1.456  0.020  1.456
 3MN  N2   C11   single    1.448  0.020  1.448
 3MN  C14  C4    single    1.534  0.020  1.534
 3MN  C14  C25   single    1.542  0.020  1.542
 3MN  C14  C28   single    1.532  0.020  1.532
 3MN  C4   N1    single    1.360  0.020  1.360
 3MN  C4   O2    double    1.206  0.020  1.206
 3MN  C11  C19   single    1.510  0.020  1.510
 3MN  C11  H111  single    0.970  0.020  1.090
 3MN  C11  H112  single    0.970  0.020  1.090
 3MN  C19  C12   aromatic  1.389  0.020  1.389
 3MN  C19  C6    aromatic  1.391  0.020  1.391
 3MN  C12  C15   aromatic  1.393  0.020  1.393
 3MN  C12  H12   single    0.930  0.020  1.080
 3MN  C15  C23   aromatic  1.395  0.020  1.395
 3MN  C15  C7    single    1.428  0.020  1.428
 3MN  C23  C5    aromatic  1.383  0.020  1.383
 3MN  C23  H23   single    0.930  0.020  1.080
 3MN  C5   C6    aromatic  1.389  0.020  1.389
 3MN  C5   H5    single    0.930  0.020  1.080
 3MN  C6   H6    single    0.930  0.020  1.080
 3MN  C7   N3    triple    1.152  0.020  1.152
 3MN  C20  C13   aromatic  1.362  0.020  1.362
 3MN  C20  C26   aromatic  1.407  0.020  1.407
 3MN  C20  H20   single    0.930  0.020  1.080
 3MN  C13  C17   aromatic  1.413  0.020  1.413
 3MN  C13  H13   single    0.930  0.020  1.080
 3MN  C17  C24   aromatic  1.427  0.020  1.427
 3MN  C17  C27   aromatic  1.415  0.020  1.415
 3MN  C24  C25   aromatic  1.435  0.020  1.435
 3MN  C24  C10   aromatic  1.419  0.020  1.419
 3MN  C25  C26   aromatic  1.375  0.020  1.375
 3MN  C26  H26   single    0.930  0.020  1.080
 3MN  C27  C8    aromatic  1.366  0.020  1.366
 3MN  C27  H27   single    0.930  0.020  1.080
 3MN  C8   C9    aromatic  1.406  0.020  1.406
 3MN  C8   H8    single    0.930  0.020  1.080
 3MN  C9   C10   aromatic  1.369  0.020  1.369
 3MN  C9   H9    single    0.930  0.020  1.080
 3MN  C10  H10   single    0.930  0.020  1.080
 3MN  C28  H281  single    0.970  0.020  1.090
 3MN  C28  H282  single    0.970  0.020  1.090
 3MN  C28  H283  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
 3MN  H22   C2   H21A  107.11  3.000
 3MN  H22   C2   C1    110.47  3.000
 3MN  H21A  C2   C1    110.69  3.000
 3MN  H22   C2   N4    107.70  3.000
 3MN  H21A  C2   N4    108.57  3.000
 3MN  C1    C2   N4    112.12  3.000
 3MN  C21   N4   C29   106.93  3.000
 3MN  C21   N4   C2    126.53  3.000
 3MN  C29   N4   C2    126.44  3.000
 3MN  H29   C29  N5    126.08  3.000
 3MN  H29   C29  N4    121.88  3.000
 3MN  N5    C29  N4    112.04  3.000
 3MN  H21   C21  C30   132.22  3.000
 3MN  H21   C21  N4    122.24  3.000
 3MN  C30   C21  N4    105.54  3.000
 3MN  H30   C30  N5    122.02  3.000
 3MN  H30   C30  C21   127.74  3.000
 3MN  N5    C30  C21   110.24  3.000
 3MN  C30   N5   C29   105.25  3.000
 3MN  H12A  C1   H11   107.48  3.000
 3MN  H12A  C1   C16   109.65  3.000
 3MN  H11   C1   C16   109.90  3.000
 3MN  H12A  C1   C2    109.90  3.000
 3MN  H11   C1   C2    109.38  3.000
 3MN  C16   C1   C2    110.49  3.000
 3MN  H162  C16  H161  107.21  3.000
 3MN  H162  C16  N1    108.33  3.000
 3MN  H161  C16  N1    107.55  3.000
 3MN  H162  C16  C1    110.79  3.000
 3MN  H161  C16  C1    110.82  3.000
 3MN  N1    C16  C1    111.95  3.000
 3MN  O1    C18  N1    124.67  3.000
 3MN  O1    C18  N2    127.82  3.000
 3MN  N1    C18  N2    107.51  3.000
 3MN  C11   N2   C14   124.63  3.000
 3MN  C11   N2   C18   122.64  3.000
 3MN  C14   N2   C18   112.69  3.000
 3MN  C28   C14  C25   114.93  3.000
 3MN  C28   C14  C4    112.03  3.000
 3MN  C25   C14  C4    108.11  3.000
 3MN  C28   C14  N2    109.12  3.000
 3MN  C25   C14  N2    111.06  3.000
 3MN  C4    C14  N2    100.68  3.000
 3MN  O2    C4   N1    126.05  3.000
 3MN  O2    C4   C14   126.77  3.000
 3MN  N1    C4   C14   107.17  3.000
 3MN  C4    N1   C18   111.72  3.000
 3MN  C4    N1   C16   125.35  3.000
 3MN  C18   N1   C16   122.93  3.000
 3MN  H112  C11  H111  106.13  3.000
 3MN  H112  C11  C19   109.82  3.000
 3MN  H111  C11  C19   109.28  3.000
 3MN  H112  C11  N2    107.83  3.000
 3MN  H111  C11  N2    108.52  3.000
 3MN  C19   C11  N2    114.88  3.000
 3MN  C6    C19  C12   118.85  3.000
 3MN  C6    C19  C11   119.91  3.000
 3MN  C12   C19  C11   121.22  3.000
 3MN  H12   C12  C15   119.30  3.000
 3MN  H12   C12  C19   120.86  3.000
 3MN  C15   C12  C19   119.84  3.000
 3MN  C7    C15  C23   119.57  3.000
 3MN  C7    C15  C12   119.35  3.000
 3MN  C23   C15  C12   121.08  3.000
 3MN  H23   C23  C5    120.84  3.000
 3MN  H23   C23  C15   120.30  3.000
 3MN  C5    C23  C15   118.86  3.000
 3MN  H5    C5   C6    120.01  3.000
 3MN  H5    C5   C23   119.85  3.000
 3MN  C6    C5   C23   120.14  3.000
 3MN  H6    C6   C5    119.34  3.000
 3MN  H6    C6   C19   119.43  3.000
 3MN  C5    C6   C19   121.23  3.000
 3MN  N3    C7   C15   180.00  3.000
 3MN  H20   C20  C26   119.21  3.000
 3MN  H20   C20  C13   120.91  3.000
 3MN  C26   C20  C13   119.88  3.000
 3MN  H13   C13  C17   119.02  3.000
 3MN  H13   C13  C20   120.93  3.000
 3MN  C17   C13  C20   120.04  3.000
 3MN  C27   C17  C24   120.21  3.000
 3MN  C27   C17  C13   119.36  3.000
 3MN  C24   C17  C13   120.41  3.000
 3MN  C10   C24  C25   125.04  3.000
 3MN  C10   C24  C17   116.54  3.000
 3MN  C25   C24  C17   118.39  3.000
 3MN  C26   C25  C24   118.37  3.000
 3MN  C26   C25  C14   117.98  3.000
 3MN  C24   C25  C14   123.65  3.000
 3MN  H26   C26  C25   120.35  3.000
 3MN  H26   C26  C20   117.02  3.000
 3MN  C25   C26  C20   122.62  3.000
 3MN  H27   C27  C8    120.45  3.000
 3MN  H27   C27  C17   118.37  3.000
 3MN  C8    C27  C17   121.18  3.000
 3MN  H8    C8   C9    120.26  3.000
 3MN  H8    C8   C27   120.58  3.000
 3MN  C9    C8   C27   119.14  3.000
 3MN  H9    C9   C10   119.27  3.000
 3MN  H9    C9   C8    119.81  3.000
 3MN  C10   C9   C8    120.92  3.000
 3MN  H10   C10  C9    117.65  3.000
 3MN  H10   C10  C24   120.39  3.000
 3MN  C9    C10  C24   121.88  3.000
 3MN  H283  C28  H282  107.44  3.000
 3MN  H283  C28  H281  108.51  3.000
 3MN  H282  C28  H281  107.46  3.000
 3MN  H283  C28  C14   110.40  3.000
 3MN  H282  C28  C14   113.19  3.000
 3MN  H281  C28  C14   109.67  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
 3MN  CONST_01  C30  N5   C29  N4      0.00   0.0  0
 3MN  CONST_02  N5   C30  C21  N4      0.00   0.0  0
 3MN  CONST_03  C30  C21  N4   C29     0.00   0.0  0
 3MN  CONST_04  C21  C30  N5   C29     0.00   0.0  0
 3MN  CONST_05  N5   C29  N4   C21     0.00   0.0  0
 3MN  CONST_06  C23  C15  C12  C19     0.00   0.0  0
 3MN  CONST_07  C23  C5   C6   C19     0.00   0.0  0
 3MN  CONST_08  C5   C6   C19  C12     0.00   0.0  0
 3MN  CONST_09  C5   C23  C15  C12     0.00   0.0  0
 3MN  CONST_10  C6   C19  C12  C15     0.00   0.0  0
 3MN  CONST_11  C6   C5   C23  C15     0.00   0.0  0
 3MN  CONST_12  C24  C17  C13  C20     0.00   0.0  0
 3MN  CONST_13  C27  C17  C13  C20   180.00   0.0  0
 3MN  CONST_14  C24  C25  C26  C20     0.00   0.0  0
 3MN  CONST_15  C25  C26  C20  C13     0.00   0.0  0
 3MN  CONST_16  C25  C24  C17  C13     0.00   0.0  0
 3MN  CONST_17  C10  C24  C17  C13   180.00   0.0  0
 3MN  CONST_18  C8   C27  C17  C13   180.00   0.0  0
 3MN  CONST_19  C26  C20  C13  C17     0.00   0.0  0
 3MN  CONST_20  C26  C25  C24  C17     0.00   0.0  0
 3MN  CONST_21  C9   C10  C24  C17     0.00   0.0  0
 3MN  CONST_22  C9   C8   C27  C17     0.00   0.0  0
 3MN  CONST_23  C8   C27  C17  C24     0.00   0.0  0
 3MN  CONST_24  C8   C9   C10  C24     0.00   0.0  0
 3MN  CONST_25  C27  C17  C24  C25   180.00   0.0  0
 3MN  CONST_26  C9   C10  C24  C25   180.00   0.0  0
 3MN  CONST_27  C10  C24  C25  C26   180.00   0.0  0
 3MN  CONST_28  C10  C24  C17  C27     0.00   0.0  0
 3MN  CONST_29  C10  C9   C8   C27     0.00   0.0  0
 3MN  CONST_30  C17  C24  C25  C14   180.00   0.0  0
 3MN  CONST_31  C10  C24  C25  C14     0.00   0.0  0
 3MN  CONST_32  C20  C26  C25  C14   180.00   0.0  0
 3MN  CONST_33  C14  C4   N1   C18     0.00   0.0  0
 3MN  CONST_34  C4   N1   C18  N2      0.00   0.0  0
 3MN  CONST_35  N1   C18  N2   C14     0.00   0.0  0
 3MN  CONST_36  N5   C29  N4   C2    180.00   0.0  0
 3MN  CONST_37  C30  C21  N4   C2    180.00   0.0  0
 3MN  CONST_38  C15  C12  C19  C11   180.00   0.0  0
 3MN  CONST_39  C5   C6   C19  C11   180.00   0.0  0
 3MN  CONST_40  C7   C15  C12  C19   180.00   0.0  0
 3MN  CONST_41  C7   C15  C23  C5    180.00   0.0  0
 3MN  CONST_42  N2   C18  N1   C16   180.00   0.0  0
 3MN  CONST_43  C14  C4   N1   C16   180.00   0.0  0
 3MN  CONST_44  O2   C4   N1   C18   180.00   0.0  0
 3MN  CONST_45  O1   C18  N2   C14   180.00   0.0  0
 3MN  CONST_46  O1   C18  N1   C4    180.00   0.0  0
 3MN  CONST_47  C11  N2   C18  N1    180.00   0.0  0
 3MN  CONST_48  H30  C30  C21  N4    180.00   0.0  0
 3MN  CONST_49  H21  C21  N4   C29   180.00   0.0  0
 3MN  CONST_50  H29  C29  N4   C21   180.00   0.0  0
 3MN  CONST_51  H26  C26  C25  C14     0.00   0.0  0
 3MN  CONST_52  H5   C5   C6   C19   180.00   0.0  0
 3MN  CONST_53  H6   C6   C19  C12   180.00   0.0  0
 3MN  CONST_54  H23  C23  C15  C12   180.00   0.0  0
 3MN  CONST_55  H12  C12  C15  C23   180.00   0.0  0
 3MN  CONST_56  H27  C27  C17  C13     0.00   0.0  0
 3MN  CONST_57  H20  C20  C13  C17   180.00   0.0  0
 3MN  CONST_58  H10  C10  C24  C17   180.00   0.0  0
 3MN  CONST_59  H8   C8   C27  C17   180.00   0.0  0
 3MN  CONST_60  H13  C13  C17  C24   180.00   0.0  0
 3MN  CONST_61  H9   C9   C10  C24   180.00   0.0  0
 3MN  CONST_62  O1   C18  N1   C16     0.00   0.0  0
 3MN  CONST_63  O2   C4   N1   C16     0.00   0.0  0
 3MN  CONST_64  C11  N2   C18  O1      0.00   0.0  0
 3MN  Var_01    C19  C11  N2   C18    91.28  30.0  3
 3MN  Var_02    C12  C19  C11  N2    -57.00  30.0  2
 3MN  Var_03    C1   C2   N4   C29  -100.35  30.0  2
 3MN  Var_04    C18  N1   C16  C1     80.67  30.0  3
 3MN  Var_05    N1   C16  C1   C2    179.37  30.0  3
 3MN  Var_06    C16  C1   C2   N4    178.39  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
 3MN  chir_01  C14  C4  C25  N2  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
 3MN  plan-1  C2   0.020
 3MN  plan-1  N4   0.020
 3MN  plan-1  C29  0.020
 3MN  plan-1  C21  0.020
 3MN  plan-1  C30  0.020
 3MN  plan-1  N5   0.020
 3MN  plan-1  H29  0.020
 3MN  plan-1  H21  0.020
 3MN  plan-1  H30  0.020
 3MN  plan-2  C11  0.020
 3MN  plan-2  C19  0.020
 3MN  plan-2  C12  0.020
 3MN  plan-2  C15  0.020
 3MN  plan-2  C23  0.020
 3MN  plan-2  C5   0.020
 3MN  plan-2  C6   0.020
 3MN  plan-2  C7   0.020
 3MN  plan-2  N3   0.020
 3MN  plan-2  H12  0.020
 3MN  plan-2  H23  0.020
 3MN  plan-2  H5   0.020
 3MN  plan-2  H6   0.020
 3MN  plan-3  C14  0.020
 3MN  plan-3  C20  0.020
 3MN  plan-3  C13  0.020
 3MN  plan-3  C17  0.020
 3MN  plan-3  C24  0.020
 3MN  plan-3  C25  0.020
 3MN  plan-3  C26  0.020
 3MN  plan-3  C27  0.020
 3MN  plan-3  C8   0.020
 3MN  plan-3  C9   0.020
 3MN  plan-3  C10  0.020
 3MN  plan-3  H20  0.020
 3MN  plan-3  H13  0.020
 3MN  plan-3  H26  0.020
 3MN  plan-3  H27  0.020
 3MN  plan-3  H8   0.020
 3MN  plan-3  H9   0.020
 3MN  plan-3  H10  0.020
 3MN  plan-4  C16  0.020
 3MN  plan-4  C18  0.020
 3MN  plan-4  N2   0.020
 3MN  plan-4  C14  0.020
 3MN  plan-4  C4   0.020
 3MN  plan-4  N1   0.020
 3MN  plan-4  O2   0.020
 3MN  plan-4  C11  0.020
 3MN  plan-4  O1   0.020

