# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 20:53:32 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: N,N'-(dibenzo[b,j][1,7]phenanthroline-2,10-diyldimethanediyl)dipropan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCNCc1ccc2nc3c(ccc4nc5ccc(CNCCC)cc5cc34)cc2c1
#
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
 MM0  MM0  N,N'-(dibenzo[b,j][1,7]phenanthroline-2,10-diyldimethanediyl)dipropan-1-amine  ligand  62  32  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MM0
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
 MM0  C1    C  CR6   0   0.098   -5.1564   0.3909  -0.7165
 MM0  C2    C  CR16  0  -0.277   -5.6857  -0.9059  -0.4709
 MM0  C3    C  CR16  0  -0.394   -3.8068   0.5830  -0.6289
 MM0  C5    C  CR66  0   0.018   -0.7615  -1.4012   0.1601
 MM0  C6    C  CR66  0   0.183   -1.4026  -2.6532   0.3967
 MM0  C8    C  CR16  0  -0.314    0.7298  -3.6930   0.9199
 MM0  C9    C  CR16  0  -0.259    2.7849  -2.3259   0.8545
 MM0  C10   C  CR16  0  -0.395    4.8002  -0.8906   0.7867
 MM0  C12   C  CR16  0  -0.280    4.5351   1.4066   0.1349
 MM0  C13   C  CR16  0  -0.292    3.1903   1.2487  -0.0222
 MM0  C4    C  CR16  0  -0.290   -4.8777  -1.9562  -0.1521
 MM0  C7    C  CR16  0  -0.311   -0.6041  -3.7935   0.7759
 MM0  C11   C  CR6   0   0.105    5.3648   0.3323   0.5585
 MM0  N1    N  N     0  -0.472   -2.7076  -2.8234   0.2904
 MM0  C14   C  CR16  0  -0.227   -1.5500  -0.3264  -0.1897
 MM0  C15   C  CR66  0   0.134   -2.9356  -0.4854  -0.2983
 MM0  N2    N  NH1   0  -0.594   -7.1329   1.6346  -0.0505
 MM0  C16   C  CR66  0   0.185   -3.4744  -1.7766  -0.0466
 MM0  C17   C  CH2   0  -0.247   -8.0861   2.6903  -0.3387
 MM0  C18   C  CH2   0  -0.444   -9.1721   2.7583   0.7231
 MM0  N3    N  NH1   0  -0.593    7.4379   1.1539  -0.4230
 MM0  C19   C  CH3   0  -0.666  -10.1701   3.8767   0.4593
 MM0  C20   C  CH2   0  -0.327    6.8342   0.5735   0.7597
 MM0  C21   C  CH2   0  -0.247    8.8290   1.5176  -0.2248
 MM0  C22   C  CH2   0  -0.446    9.4442   2.0868  -1.4934
 MM0  C23   C  CH3   0  -0.666   10.8955   2.4989  -1.2906
 MM0  C     C  CH2   0  -0.321   -6.0922   1.5173  -1.0526
 MM0  C4A   C  CR66  0   0.099    1.4197  -2.4497   0.6974
 MM0  C9A   C  CR66  0   0.156    0.6838  -1.2932   0.3057
 MM0  C10A  C  CR66  0   0.131    3.4061  -1.0934   0.6284
 MM0  C8A   C  CR66  0   0.196    2.5810  -0.0081   0.2254
 MM0  N     N  N     0  -0.464    1.2538  -0.1299   0.0770
 MM0  H     H  HCH2  0   0.216   -5.5141   2.4429  -1.1933
 MM0  HA    H  HCH2  0   0.240   -6.5734   1.3091  -2.0143
 MM0  H2    H  HCR6  0   0.257   -6.7566  -1.0505  -0.5379
 MM0  H14   H  HCR6  0   0.266   -1.0988   0.6407  -0.3758
 MM0  H20   H  HCH2  0   0.241    6.9628   1.2842   1.5831
 MM0  H9    H  HCR6  0   0.270    3.3760  -3.1836   1.1559
 MM0  H17   H  HCH2  0   0.187   -7.6054   3.6781  -0.4328
 MM0  H20A  H  HCH2  0   0.219    7.3183  -0.3599   1.0833
 MM0  HN3   H  HNH1  0   0.341    7.3772   0.4833  -1.1809
 MM0  H21   H  HCH2  0   0.215    8.8742   2.2723   0.5674
 MM0  H22   H  HCH2  0   0.217    9.3842   1.3403  -2.2916
 MM0  H3    H  HCR6  0   0.256   -3.3823   1.5650  -0.8062
 MM0  H4    H  HCR6  0   0.260   -5.2872  -2.9412   0.0333
 MM0  H7    H  HCR6  0   0.266   -1.1164  -4.7309   0.9479
 MM0  H8    H  HCR6  0   0.267    1.3148  -4.5565   1.2116
 MM0  H10   H  HCR6  0   0.256    5.4139  -1.7276   1.1010
 MM0  H12   H  HCR6  0   0.256    4.9905   2.3686  -0.0635
 MM0  H13   H  HCR6  0   0.260    2.5639   2.0747  -0.3341
 MM0  HN2   H  HNH1  0   0.341   -6.7017   1.8182   0.8484
 MM0  H17A  H  HCH2  0   0.215   -8.5412   2.4815  -1.3124
 MM0  H18   H  HCH2  0   0.219   -9.6894   1.7964   0.7684
 MM0  H18A  H  HCH2  0   0.216   -8.7091   2.9068   1.7039
 MM0  H19   H  HCH3  0   0.219  -10.6723   3.7426  -0.5004
 MM0  H19A  H  HCH3  0   0.231  -10.9386   3.9136   1.2314
 MM0  H19B  H  HCH3  0   0.219   -9.6771   4.8503   0.4374
 MM0  H21A  H  HCH2  0   0.186    9.4417   0.6703   0.1246
 MM0  H22A  H  HCH2  0   0.219    8.8532   2.9449  -1.8244
 MM0  H23   H  HCH3  0   0.219   10.9827   3.2866  -0.5401
 MM0  H23A  H  HCH3  0   0.219   11.5031   1.6561  -0.9558
 MM0  H23B  H  HCH3  0   0.231   11.3355   2.8746  -2.2143

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
 MM0  C1    C2    aromatic  1.422  0.020  1.422
 MM0  C1    C3    aromatic  1.366  0.020  1.366
 MM0  C1    C     single    1.502  0.020  1.502
 MM0  C2    C4    aromatic  1.363  0.020  1.363
 MM0  C2    H2    single    0.930  0.020  1.080
 MM0  C3    C15   aromatic  1.418  0.020  1.418
 MM0  C3    H3    single    0.930  0.020  1.080
 MM0  C5    C6    aromatic  1.426  0.020  1.426
 MM0  C5    C14   aromatic  1.378  0.020  1.378
 MM0  C5    C9A   aromatic  1.457  0.020  1.457
 MM0  C6    C7    aromatic  1.443  0.020  1.443
 MM0  C6    N1    aromatic  1.320  0.020  1.320
 MM0  C8    C7    aromatic  1.345  0.020  1.345
 MM0  C8    C4A   aromatic  1.439  0.020  1.439
 MM0  C8    H8    single    0.930  0.020  1.080
 MM0  C9    C4A   aromatic  1.380  0.020  1.380
 MM0  C9    C10A  aromatic  1.399  0.020  1.399
 MM0  C9    H9    single    0.930  0.020  1.080
 MM0  C10   C11   aromatic  1.366  0.020  1.366
 MM0  C10   C10A  aromatic  1.418  0.020  1.418
 MM0  C10   H10   single    0.930  0.020  1.080
 MM0  C12   C13   aromatic  1.363  0.020  1.363
 MM0  C12   C11   aromatic  1.422  0.020  1.422
 MM0  C12   H12   single    0.930  0.020  1.080
 MM0  C13   C8A   aromatic  1.418  0.020  1.418
 MM0  C13   H13   single    0.930  0.020  1.080
 MM0  C4    C16   aromatic  1.419  0.020  1.419
 MM0  C4    H4    single    0.930  0.020  1.080
 MM0  C7    H7    single    0.930  0.020  1.080
 MM0  C11   C20   single    1.503  0.020  1.503
 MM0  N1    C16   aromatic  1.341  0.020  1.341
 MM0  C14   C15   aromatic  1.399  0.020  1.399
 MM0  C14   H14   single    0.930  0.020  1.080
 MM0  C15   C16   aromatic  1.422  0.020  1.422
 MM0  N2    C17   single    1.451  0.020  1.451
 MM0  N2    C     single    1.449  0.020  1.449
 MM0  N2    HN2   single    0.890  0.020  1.040
 MM0  C17   C18   single    1.520  0.020  1.520
 MM0  C17   H17   single    0.970  0.020  1.090
 MM0  C17   H17A  single    0.970  0.020  1.090
 MM0  C18   C19   single    1.522  0.020  1.522
 MM0  C18   H18   single    0.970  0.020  1.090
 MM0  C18   H18A  single    0.970  0.020  1.090
 MM0  N3    C20   single    1.449  0.020  1.449
 MM0  N3    C21   single    1.451  0.020  1.451
 MM0  N3    HN3   single    0.890  0.020  1.040
 MM0  C19   H19   single    0.970  0.020  1.090
 MM0  C19   H19A  single    0.970  0.020  1.090
 MM0  C19   H19B  single    0.970  0.020  1.090
 MM0  C20   H20   single    0.970  0.020  1.090
 MM0  C20   H20A  single    0.970  0.020  1.090
 MM0  C21   C22   single    1.520  0.020  1.520
 MM0  C21   H21   single    0.970  0.020  1.090
 MM0  C21   H21A  single    0.970  0.020  1.090
 MM0  C22   C23   single    1.522  0.020  1.522
 MM0  C22   H22   single    0.970  0.020  1.090
 MM0  C22   H22A  single    0.970  0.020  1.090
 MM0  C23   H23   single    0.970  0.020  1.090
 MM0  C23   H23A  single    0.970  0.020  1.090
 MM0  C23   H23B  single    0.970  0.020  1.090
 MM0  C     H     single    0.970  0.020  1.090
 MM0  C     HA    single    0.970  0.020  1.090
 MM0  C4A   C9A   aromatic  1.426  0.020  1.426
 MM0  C9A   N     aromatic  1.315  0.020  1.315
 MM0  C10A  C8A   aromatic  1.422  0.020  1.422
 MM0  C8A   N     aromatic  1.341  0.020  1.341

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
 MM0  C     C1    C3    121.62  3.000
 MM0  C     C1    C2    119.37  3.000
 MM0  C3    C1    C2    119.01  3.000
 MM0  H2    C2    C4    119.87  3.000
 MM0  H2    C2    C1    118.64  3.000
 MM0  C4    C2    C1    121.50  3.000
 MM0  H3    C3    C15   118.69  3.000
 MM0  H3    C3    C1    120.24  3.000
 MM0  C15   C3    C1    121.07  3.000
 MM0  C9A   C5    C14   122.36  3.000
 MM0  C9A   C5    C6    119.63  3.000
 MM0  C14   C5    C6    118.00  3.000
 MM0  N1    C6    C7    117.79  3.000
 MM0  N1    C6    C5    122.96  3.000
 MM0  C7    C6    C5    119.25  3.000
 MM0  H8    C8    C4A   118.13  3.000
 MM0  H8    C8    C7    120.32  3.000
 MM0  C4A   C8    C7    121.54  3.000
 MM0  H9    C9    C10A  119.99  3.000
 MM0  H9    C9    C4A   120.01  3.000
 MM0  C10A  C9    C4A   120.00  3.000
 MM0  H10   C10   C10A  118.58  3.000
 MM0  H10   C10   C11   120.36  3.000
 MM0  C10A  C10   C11   121.05  3.000
 MM0  H12   C12   C11   118.71  3.000
 MM0  H12   C12   C13   119.79  3.000
 MM0  C11   C12   C13   121.50  3.000
 MM0  H13   C13   C8A   118.54  3.000
 MM0  H13   C13   C12   121.04  3.000
 MM0  C8A   C13   C12   120.42  3.000
 MM0  H4    C4    C16   118.46  3.000
 MM0  H4    C4    C2    121.12  3.000
 MM0  C16   C4    C2    120.41  3.000
 MM0  H7    C7    C8    121.14  3.000
 MM0  H7    C7    C6    117.67  3.000
 MM0  C8    C7    C6    121.19  3.000
 MM0  C20   C11   C12   119.29  3.000
 MM0  C20   C11   C10   121.70  3.000
 MM0  C12   C11   C10   119.01  3.000
 MM0  C16   N1    C6    119.00  3.000
 MM0  H14   C14   C15   120.05  3.000
 MM0  H14   C14   C5    120.10  3.000
 MM0  C15   C14   C5    119.85  3.000
 MM0  C16   C15   C14   117.70  3.000
 MM0  C16   C15   C3    119.53  3.000
 MM0  C14   C15   C3    122.76  3.000
 MM0  HN2   N2    C     108.80  3.000
 MM0  HN2   N2    C17   108.89  3.000
 MM0  C     N2    C17   113.15  3.000
 MM0  C15   C16   N1    122.48  3.000
 MM0  C15   C16   C4    118.47  3.000
 MM0  N1    C16   C4    119.05  3.000
 MM0  H17A  C17   H17   106.04  3.000
 MM0  H17A  C17   C18   109.43  3.000
 MM0  H17   C17   C18   109.32  3.000
 MM0  H17A  C17   N2    108.11  3.000
 MM0  H17   C17   N2    112.48  3.000
 MM0  C18   C17   N2    111.28  3.000
 MM0  H18A  C18   H18   106.41  3.000
 MM0  H18A  C18   C19   109.45  3.000
 MM0  H18   C18   C19   110.09  3.000
 MM0  H18A  C18   C17   109.24  3.000
 MM0  H18   C18   C17   109.12  3.000
 MM0  C19   C18   C17   112.34  3.000
 MM0  HN3   N3    C21   108.98  3.000
 MM0  HN3   N3    C20   108.68  3.000
 MM0  C21   N3    C20   112.84  3.000
 MM0  H19B  C19   H19A  107.60  3.000
 MM0  H19B  C19   H19   107.44  3.000
 MM0  H19A  C19   H19   107.61  3.000
 MM0  H19B  C19   C18   111.27  3.000
 MM0  H19A  C19   C18   111.37  3.000
 MM0  H19   C19   C18   111.34  3.000
 MM0  H20A  C20   H20   106.12  3.000
 MM0  H20A  C20   N3    113.36  3.000
 MM0  H20   C20   N3    107.75  3.000
 MM0  H20A  C20   C11   109.48  3.000
 MM0  H20   C20   C11   108.64  3.000
 MM0  N3    C20   C11   111.25  3.000
 MM0  H21A  C21   H21   106.11  3.000
 MM0  H21A  C21   C22   109.10  3.000
 MM0  H21   C21   C22   109.20  3.000
 MM0  H21A  C21   N3    112.54  3.000
 MM0  H21   C21   N3    108.12  3.000
 MM0  C22   C21   N3    111.57  3.000
 MM0  H22A  C22   H22   106.55  3.000
 MM0  H22A  C22   C23   110.08  3.000
 MM0  H22   C22   C23   109.51  3.000
 MM0  H22A  C22   C21   109.13  3.000
 MM0  H22   C22   C21   109.33  3.000
 MM0  C23   C22   C21   112.08  3.000
 MM0  H23B  C23   H23A  107.54  3.000
 MM0  H23B  C23   H23   107.57  3.000
 MM0  H23A  C23   H23   107.57  3.000
 MM0  H23B  C23   C22   111.42  3.000
 MM0  H23A  C23   C22   111.25  3.000
 MM0  H23   C23   C22   111.29  3.000
 MM0  HA    C     H     106.16  3.000
 MM0  HA    C     N2    107.87  3.000
 MM0  H     C     N2    113.42  3.000
 MM0  HA    C     C1    109.12  3.000
 MM0  H     C     C1    109.39  3.000
 MM0  N2    C     C1    110.69  3.000
 MM0  C9A   C4A   C9    117.98  3.000
 MM0  C9A   C4A   C8    119.73  3.000
 MM0  C9    C4A   C8    122.29  3.000
 MM0  N     C9A   C4A   122.79  3.000
 MM0  N     C9A   C5    118.56  3.000
 MM0  C4A   C9A   C5    118.65  3.000
 MM0  C8A   C10A  C10   119.55  3.000
 MM0  C8A   C10A  C9    117.44  3.000
 MM0  C10   C10A  C9    123.01  3.000
 MM0  N     C8A   C10A  122.44  3.000
 MM0  N     C8A   C13   119.10  3.000
 MM0  C10A  C8A   C13   118.46  3.000
 MM0  C8A   N     C9A   119.33  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
 MM0  CONST_01  C16   C4    C2    C1      0.00   0.0  0
 MM0  CONST_02  C14   C15   C3    C1    180.00   0.0  0
 MM0  CONST_03  C16   C15   C3    C1      0.00   0.0  0
 MM0  CONST_04  C15   C3    C1    C2      0.00   0.0  0
 MM0  CONST_05  N1    C16   C4    C2    180.00   0.0  0
 MM0  CONST_06  C15   C16   C4    C2      0.00   0.0  0
 MM0  CONST_07  C4    C2    C1    C3      0.00   0.0  0
 MM0  CONST_08  C5    C14   C15   C3    180.00   0.0  0
 MM0  CONST_09  C4    C16   C15   C3      0.00   0.0  0
 MM0  CONST_10  N1    C16   C15   C3    180.00   0.0  0
 MM0  CONST_11  C8    C7    C6    C5      0.00   0.0  0
 MM0  CONST_12  C16   N1    C6    C5      0.00   0.0  0
 MM0  CONST_13  C16   C15   C14   C5      0.00   0.0  0
 MM0  CONST_14  C8    C4A   C9A   C5      0.00   0.0  0
 MM0  CONST_15  C9    C4A   C9A   C5    180.00   0.0  0
 MM0  CONST_16  C8A   N     C9A   C5    180.00   0.0  0
 MM0  CONST_17  C15   C14   C5    C6      0.00   0.0  0
 MM0  CONST_18  C4A   C9A   C5    C6      0.00   0.0  0
 MM0  CONST_19  N     C9A   C5    C6    180.00   0.0  0
 MM0  CONST_20  C4A   C8    C7    C6      0.00   0.0  0
 MM0  CONST_21  C4    C16   N1    C6    180.00   0.0  0
 MM0  CONST_22  C15   C16   N1    C6      0.00   0.0  0
 MM0  CONST_23  N1    C6    C7    C8    180.00   0.0  0
 MM0  CONST_24  C10A  C9    C4A   C8    180.00   0.0  0
 MM0  CONST_25  N     C9A   C4A   C8    180.00   0.0  0
 MM0  CONST_26  C7    C8    C4A   C9    180.00   0.0  0
 MM0  CONST_27  N     C9A   C4A   C9      0.00   0.0  0
 MM0  CONST_28  C11   C10   C10A  C9    180.00   0.0  0
 MM0  CONST_29  C13   C8A   C10A  C9    180.00   0.0  0
 MM0  CONST_30  N     C8A   C10A  C9      0.00   0.0  0
 MM0  CONST_31  C13   C12   C11   C10     0.00   0.0  0
 MM0  CONST_32  C4A   C9    C10A  C10   180.00   0.0  0
 MM0  CONST_33  C13   C8A   C10A  C10     0.00   0.0  0
 MM0  CONST_34  N     C8A   C10A  C10   180.00   0.0  0
 MM0  CONST_35  C10A  C8A   C13   C12     0.00   0.0  0
 MM0  CONST_36  N     C8A   C13   C12   180.00   0.0  0
 MM0  CONST_37  C10A  C10   C11   C12     0.00   0.0  0
 MM0  CONST_38  C9A   N     C8A   C13   180.00   0.0  0
 MM0  CONST_39  C14   C15   C16   C4    180.00   0.0  0
 MM0  CONST_40  C14   C5    C6    C7    180.00   0.0  0
 MM0  CONST_41  C9A   C5    C6    C7      0.00   0.0  0
 MM0  CONST_42  C16   N1    C6    C7    180.00   0.0  0
 MM0  CONST_43  C9A   C4A   C8    C7      0.00   0.0  0
 MM0  CONST_44  C8A   C10A  C10   C11     0.00   0.0  0
 MM0  CONST_45  C8A   C13   C12   C11     0.00   0.0  0
 MM0  CONST_46  C14   C5    C6    N1      0.00   0.0  0
 MM0  CONST_47  C9A   C5    C6    N1    180.00   0.0  0
 MM0  CONST_48  C14   C15   C16   N1      0.00   0.0  0
 MM0  CONST_49  C4A   C9A   C5    C14   180.00   0.0  0
 MM0  CONST_50  N     C9A   C5    C14     0.00   0.0  0
 MM0  CONST_51  C9A   C5    C14   C15   180.00   0.0  0
 MM0  CONST_52  C8A   C10A  C9    C4A     0.00   0.0  0
 MM0  CONST_53  C8A   N     C9A   C4A     0.00   0.0  0
 MM0  CONST_54  C10A  C9    C4A   C9A     0.00   0.0  0
 MM0  CONST_55  C10A  C8A   N     C9A     0.00   0.0  0
 MM0  CONST_56  C20   C11   C12   C13   180.00   0.0  0
 MM0  CONST_57  C     C1    C2    C4    180.00   0.0  0
 MM0  CONST_58  C     C1    C3    C15   180.00   0.0  0
 MM0  CONST_59  C10A  C10   C11   C20   180.00   0.0  0
 MM0  CONST_60  H4    C4    C2    C1    180.00   0.0  0
 MM0  CONST_61  H3    C3    C1    C2    180.00   0.0  0
 MM0  CONST_62  H2    C2    C1    C3    180.00   0.0  0
 MM0  CONST_63  H14   C14   C15   C3      0.00   0.0  0
 MM0  CONST_64  H7    C7    C6    C5    180.00   0.0  0
 MM0  CONST_65  H8    C8    C7    C6    180.00   0.0  0
 MM0  CONST_66  H9    C9    C4A   C8      0.00   0.0  0
 MM0  CONST_67  H10   C10   C10A  C9      0.00   0.0  0
 MM0  CONST_68  H12   C12   C11   C10   180.00   0.0  0
 MM0  CONST_69  H13   C13   C12   C11   180.00   0.0  0
 MM0  Var_01    N2    C     C1    C2     53.40  30.0  2
 MM0  Var_02    N3    C20   C11   C10   126.94  30.0  2
 MM0  Var_03    C17   N2    C     C1   -178.73  30.0  2
 MM0  Var_04    C21   N3    C20   C11   174.56  30.0  1
 MM0  Var_05    C19   C18   C17   N2    178.84  30.0  3
 MM0  Var_06    C     N2    C17   C18   178.90  30.0  2
 MM0  Var_07    C23   C22   C21   N3    178.83  30.0  3
 MM0  Var_08    C22   C21   N3    C20   178.40  30.0  3
 MM0  Var_09    H19   C19   C18   C17    60.11  30.0  3
 MM0  Var_10    H23   C23   C22   C21   -61.82  30.0  3

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
 MM0  plan-1  C1    0.020
 MM0  plan-1  C2    0.020
 MM0  plan-1  C3    0.020
 MM0  plan-1  C5    0.020
 MM0  plan-1  C6    0.020
 MM0  plan-1  C8    0.020
 MM0  plan-1  C9    0.020
 MM0  plan-1  C10   0.020
 MM0  plan-1  C12   0.020
 MM0  plan-1  C13   0.020
 MM0  plan-1  C4    0.020
 MM0  plan-1  C7    0.020
 MM0  plan-1  C11   0.020
 MM0  plan-1  N1    0.020
 MM0  plan-1  C14   0.020
 MM0  plan-1  C15   0.020
 MM0  plan-1  C16   0.020
 MM0  plan-1  C20   0.020
 MM0  plan-1  C     0.020
 MM0  plan-1  C4A   0.020
 MM0  plan-1  C9A   0.020
 MM0  plan-1  C10A  0.020
 MM0  plan-1  C8A   0.020
 MM0  plan-1  N     0.020
 MM0  plan-1  H2    0.020
 MM0  plan-1  H14   0.020
 MM0  plan-1  H9    0.020
 MM0  plan-1  H3    0.020
 MM0  plan-1  H4    0.020
 MM0  plan-1  H7    0.020
 MM0  plan-1  H8    0.020
 MM0  plan-1  H10   0.020
 MM0  plan-1  H12   0.020
 MM0  plan-1  H13   0.020

