# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 18:56:45 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: 3,3'-(8,13-diethyl-3,7,12,17,22-pentamethylporphyrin-2,18-diyl)dipropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1c(C)c2cc3n(C)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3CC
#
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
 MMP  MMP  '3,3'-(8,13-diethyl-3,7,12,17,22-pentamethylporphyrin-2,18-diyl)dipropanoic acid'  ligand  81  43  .  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_MMP
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
 MMP  C1    C  CH3    0  -0.523  -3.7820  -0.9814   2.6419
 MMP  N1    N  NR5    0  -0.530  -2.3877  -0.6230   2.4144
 MMP  C11   C  CR5    0   0.363  -1.8817   0.5911   2.8118
 MMP  C12   C  CR5    0  -0.008  -0.9163   1.0085   1.8500
 MMP  C13   C  CR5    0   0.044  -0.8065   0.0068   0.9138
 MMP  C14   C  CR5    0   0.353  -1.7039  -1.0343   1.2958
 MMP  C15   C  C1     0  -0.459  -1.7876  -2.2944   0.7139
 MMP  C16   C  CH3    0  -0.757  -0.0946   2.2466   1.9564
 MMP  C17   C  CH2    0  -0.541   0.1884  -0.0779  -0.1953
 MMP  C18   C  CH3    0  -0.654   1.5243  -0.6594   0.2675
 MMP  N2    N  N      0  -0.549  -2.5185  -3.6369   2.6123
 MMP  C21   C  CR5    0   0.260  -2.1950  -3.4842   1.3123
 MMP  C22   C  CR5    0  -0.004  -2.2062  -4.7682   0.6142
 MMP  C23   C  CR5    0   0.055  -2.5516  -5.6937   1.5451
 MMP  C24   C  CR5    0   0.271  -2.7336  -4.9483   2.7883
 MMP  C25   C  C1     0  -0.502  -3.0751  -5.5265   4.0121
 MMP  C26   C  CH3    0  -0.765  -1.8750  -4.9685  -0.8241
 MMP  C27   C  CH2    0  -0.542  -2.6534  -7.1750   1.3939
 MMP  C28   C  CH3    0  -0.653  -1.3641  -7.8911   1.7995
 MMP  N3    N  NR15   0  -0.773  -3.1276  -3.5364   5.4497
 MMP  C31   C  CR5    0   0.407  -3.2564  -4.8738   5.2196
 MMP  C32   C  CR5    0  -0.020  -3.6286  -5.4827   6.4643
 MMP  C33   C  CR5    0   0.047  -3.7238  -4.4898   7.4038
 MMP  C34   C  CR5    0   0.402  -3.4044  -3.2489   6.7531
 MMP  C35   C  C1     0  -0.505  -3.4004  -1.9909   7.3320
 MMP  C36   C  CH3    0  -0.764  -3.8497  -6.9435   6.6527
 MMP  C37   C  CH2    0  -0.545  -4.0294  -4.6415   8.8563
 MMP  C38   C  CH2    0  -0.576  -2.7598  -4.8576   9.6779
 MMP  C39   C  C      0   0.417  -2.9776  -5.0667  11.1875
 MMP  O31   O  OC    -1  -0.628  -1.9427  -5.2424  11.8633
 MMP  O32   O  O      0  -0.605  -4.1481  -5.0498  11.6149
 MMP  N4    N  N      0  -0.549  -2.8208  -0.6509   5.4035
 MMP  C41   C  CR5    0   0.273  -3.1364  -0.7744   6.7007
 MMP  C42   C  CR5    0   0.069  -3.1631   0.5223   7.3754
 MMP  C43   C  CR5    0  -0.011  -2.8406   1.4318   6.4209
 MMP  C44   C  CR5    0   0.259  -2.6283   0.6674   5.1934
 MMP  C45   C  C1     0  -0.452  -2.1666   1.2368   4.0095
 MMP  C46   C  CH3    0  -0.765  -2.7064   2.9095   6.5520
 MMP  C47   C  CH2    0  -0.544  -3.4104   0.7423   8.8297
 MMP  C48   C  CH2    0  -0.576  -2.1547   0.4930   9.6647
 MMP  C49   C  C      0   0.415  -2.3123   0.7032  11.1812
 MMP  O41   O  OC    -1  -0.629  -1.2978   0.4646  11.8694
 MMP  O42   O  O      0  -0.606  -3.4181   1.0937  11.6037
 MMP  H11   H  HCH3   0   0.246  -3.9048  -1.7424   3.3981
 MMP  H12   H  HCH3   0   0.249  -4.3258  -0.0901   2.9464
 MMP  H13   H  HCH3   0   0.248  -4.2101  -1.3385   1.7075
 MMP  H15   H  H      0   0.259  -1.3767  -2.3784  -0.2861
 MMP  H161  H  HCH3   0   0.251   0.3909   2.4825   1.0107
 MMP  H162  H  HCH3   0   0.251  -0.7000   3.1092   2.2380
 MMP  H163  H  HCH3   0   0.254   0.6882   2.1423   2.7103
 MMP  H171  H  HCH2   0   0.248  -0.2088  -0.6808  -1.0149
 MMP  H172  H  HCH2   0   0.248   0.3504   0.9190  -0.6112
 MMP  H181  H  HCH3   0   0.228   1.9582  -0.0543   1.0644
 MMP  H182  H  HCH3   0   0.234   2.2393  -0.6950  -0.5546
 MMP  H183  H  HCH3   0   0.226   1.3995  -1.6731   0.6493
 MMP  H25   H  H      0   0.261  -3.2272  -6.5986   4.0312
 MMP  H261  H  HCH3   0   0.250  -2.0559  -5.9964  -1.1375
 MMP  H262  H  HCH3   0   0.245  -0.8244  -4.7475  -1.0264
 MMP  H263  H  HCH3   0   0.244  -2.4663  -4.3188  -1.4714
 MMP  H271  H  HCH2   0   0.239  -3.4847  -7.5583   1.9918
 MMP  H272  H  HCH2   0   0.244  -2.8908  -7.4225   0.3568
 MMP  H281  H  HCH3   0   0.230  -1.4622  -8.9706   1.6798
 MMP  H282  H  HCH3   0   0.223  -1.1108  -7.6916   2.8415
 MMP  H283  H  HCH3   0   0.225  -0.5258  -7.5594   1.1855
 MMP  HN3   H  HNR5   0   0.441  -2.8412  -2.8552   4.7552
 MMP  H35   H  H      0   0.250  -3.6424  -1.9535   8.3870
 MMP  H361  H  HCH3   0   0.255  -4.1685  -7.1655   7.6693
 MMP  H362  H  HCH3   0   0.251  -2.9381  -7.5134   6.4644
 MMP  H363  H  HCH3   0   0.250  -4.6147  -7.3281   5.9761
 MMP  H371  H  HCH2   0   0.242  -4.7083  -5.4832   9.0018
 MMP  H372  H  HCH2   0   0.235  -4.5642  -3.7640   9.2249
 MMP  H381  H  HCH2   0   0.232  -2.2185  -5.7240   9.2833
 MMP  H382  H  HCH2   0   0.229  -2.0805  -4.0096   9.5375
 MMP  H45   H  H      0   0.259  -1.8718   2.2790   4.0608
 MMP  H461  H  HCH3   0   0.243  -1.6807   3.2403   6.3722
 MMP  H462  H  HCH3   0   0.251  -2.9850   3.2445   7.5505
 MMP  H463  H  HCH3   0   0.242  -3.3406   3.4391   5.8388
 MMP  H471  H  HCH2   0   0.228  -4.2194   0.0955   9.1795
 MMP  H472  H  HCH2   0   0.237  -3.7556   1.7648   8.9937
 MMP  H481  H  HCH2   0   0.224  -1.7891  -0.5250   9.4912
 MMP  H482  H  HCH2   0   0.230  -1.3492   1.1442   9.3071

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
 MMP  C1   N1    single    1.457  0.020  1.457
 MMP  C1   H11   single    0.970  0.020  1.090
 MMP  C1   H12   single    0.970  0.020  1.090
 MMP  C1   H13   single    0.970  0.020  1.090
 MMP  N1   C11   aromatic  1.374  0.020  1.374
 MMP  N1   C14   aromatic  1.374  0.020  1.374
 MMP  C11  C12   aromatic  1.425  0.020  1.425
 MMP  C11  C45   aromatic  1.390  0.020  1.390
 MMP  C12  C13   aromatic  1.376  0.020  1.376
 MMP  C12  C16   single    1.490  0.020  1.490
 MMP  C13  C14   aromatic  1.427  0.020  1.427
 MMP  C13  C17   single    1.492  0.020  1.492
 MMP  C14  C15   aromatic  1.390  0.020  1.390
 MMP  C15  C21   aromatic  1.393  0.020  1.393
 MMP  C15  H15   single    0.930  0.020  1.080
 MMP  C16  H161  single    0.970  0.020  1.090
 MMP  C16  H162  single    0.970  0.020  1.090
 MMP  C16  H163  single    0.970  0.020  1.090
 MMP  C17  C18   single    1.529  0.020  1.529
 MMP  C17  H171  single    0.970  0.020  1.090
 MMP  C17  H172  single    0.970  0.020  1.090
 MMP  C18  H181  single    0.970  0.020  1.090
 MMP  C18  H182  single    0.970  0.020  1.090
 MMP  C18  H183  single    0.970  0.020  1.090
 MMP  N2   C21   aromatic  1.348  0.020  1.348
 MMP  N2   C24   aromatic  1.341  0.020  1.341
 MMP  C21  C22   single    1.462  0.020  1.462
 MMP  C22  C23   double    1.357  0.020  1.357
 MMP  C22  C26   single    1.490  0.020  1.490
 MMP  C23  C24   single    1.461  0.020  1.461
 MMP  C23  C27   single    1.493  0.020  1.493
 MMP  C24  C25   aromatic  1.396  0.020  1.396
 MMP  C25  C31   aromatic  1.385  0.020  1.385
 MMP  C25  H25   single    0.930  0.020  1.080
 MMP  C26  H261  single    0.970  0.020  1.090
 MMP  C26  H262  single    0.970  0.020  1.090
 MMP  C26  H263  single    0.970  0.020  1.090
 MMP  C27  C28   single    1.530  0.020  1.530
 MMP  C27  H271  single    0.970  0.020  1.090
 MMP  C27  H272  single    0.970  0.020  1.090
 MMP  C28  H281  single    0.970  0.020  1.090
 MMP  C28  H282  single    0.970  0.020  1.090
 MMP  C28  H283  single    0.970  0.020  1.090
 MMP  N3   C31   aromatic  1.363  0.020  1.363
 MMP  N3   C34   aromatic  1.363  0.020  1.363
 MMP  N3   HN3   single    0.860  0.020  1.020
 MMP  C31  C32   aromatic  1.435  0.020  1.435
 MMP  C32  C33   aromatic  1.370  0.020  1.370
 MMP  C32  C36   single    1.489  0.020  1.489
 MMP  C33  C34   aromatic  1.437  0.020  1.437
 MMP  C33  C37   single    1.492  0.020  1.492
 MMP  C34  C35   aromatic  1.385  0.020  1.385
 MMP  C35  C41   aromatic  1.396  0.020  1.396
 MMP  C35  H35   single    0.930  0.020  1.080
 MMP  C36  H361  single    0.970  0.020  1.090
 MMP  C36  H362  single    0.970  0.020  1.090
 MMP  C36  H363  single    0.970  0.020  1.090
 MMP  C37  C38   single    1.528  0.020  1.528
 MMP  C37  H371  single    0.970  0.020  1.090
 MMP  C37  H372  single    0.970  0.020  1.090
 MMP  C38  C39   single    1.539  0.020  1.539
 MMP  C38  H381  single    0.970  0.020  1.090
 MMP  C38  H382  single    0.970  0.020  1.090
 MMP  C39  O31   deloc     1.248  0.020  1.248
 MMP  C39  O32   deloc     1.246  0.020  1.246
 MMP  N4   C41   aromatic  1.341  0.020  1.341
 MMP  N4   C44   aromatic  1.349  0.020  1.349
 MMP  C41  C42   single    1.462  0.020  1.462
 MMP  C42  C43   double    1.357  0.020  1.357
 MMP  C42  C47   single    1.492  0.020  1.492
 MMP  C43  C44   single    1.462  0.020  1.462
 MMP  C43  C46   single    1.490  0.020  1.490
 MMP  C44  C45   aromatic  1.392  0.020  1.392
 MMP  C45  H45   single    0.930  0.020  1.080
 MMP  C46  H461  single    0.970  0.020  1.090
 MMP  C46  H462  single    0.970  0.020  1.090
 MMP  C46  H463  single    0.970  0.020  1.090
 MMP  C47  C48   single    1.528  0.020  1.528
 MMP  C47  H471  single    0.970  0.020  1.090
 MMP  C47  H472  single    0.970  0.020  1.090
 MMP  C48  C49   single    1.539  0.020  1.539
 MMP  C48  H481  single    0.970  0.020  1.090
 MMP  C48  H482  single    0.970  0.020  1.090
 MMP  C49  O41   deloc     1.249  0.020  1.249
 MMP  C49  O42   deloc     1.246  0.020  1.246

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
 MMP  H13   C1   H12   108.22  3.000
 MMP  H13   C1   H11   108.99  3.000
 MMP  H12   C1   H11   108.94  3.000
 MMP  H13   C1   N1    108.85  3.000
 MMP  H12   C1   N1    108.69  3.000
 MMP  H11   C1   N1    113.05  3.000
 MMP  C14   N1   C11   108.46  3.000
 MMP  C14   N1   C1    121.97  3.000
 MMP  C11   N1   C1    121.63  3.000
 MMP  C45   C11  C12   125.74  3.000
 MMP  C45   C11  N1    125.74  3.000
 MMP  C12   C11  N1    108.24  3.000
 MMP  C16   C12  C13   127.58  3.000
 MMP  C16   C12  C11   124.67  3.000
 MMP  C13   C12  C11   107.46  3.000
 MMP  C17   C13  C14   125.24  3.000
 MMP  C17   C13  C12   126.89  3.000
 MMP  C14   C13  C12   107.40  3.000
 MMP  C15   C14  C13   125.96  3.000
 MMP  C15   C14  N1    125.59  3.000
 MMP  C13   C14  N1    108.22  3.000
 MMP  H15   C15  C21   116.16  3.000
 MMP  H15   C15  C14   115.68  3.000
 MMP  C21   C15  C14   127.73  3.000
 MMP  H163  C16  H162  107.18  3.000
 MMP  H163  C16  H161  107.50  3.000
 MMP  H162  C16  H161  107.48  3.000
 MMP  H163  C16  C12   111.43  3.000
 MMP  H162  C16  C12   111.69  3.000
 MMP  H161  C16  C12   111.34  3.000
 MMP  H172  C17  H171  105.79  3.000
 MMP  H172  C17  C18   109.44  3.000
 MMP  H171  C17  C18   109.57  3.000
 MMP  H172  C17  C13   109.28  3.000
 MMP  H171  C17  C13   110.27  3.000
 MMP  C18   C17  C13   112.29  3.000
 MMP  H183  C18  H182  107.98  3.000
 MMP  H183  C18  H181  107.79  3.000
 MMP  H182  C18  H181  107.96  3.000
 MMP  H183  C18  C17   111.08  3.000
 MMP  H182  C18  C17   110.93  3.000
 MMP  H181  C18  C17   110.97  3.000
 MMP  C24   N2   C21   106.02  3.000
 MMP  C22   C21  N2    111.05  3.000
 MMP  C22   C21  C15   123.20  3.000
 MMP  N2    C21  C15   125.53  3.000
 MMP  C26   C22  C23   128.84  3.000
 MMP  C26   C22  C21   125.29  3.000
 MMP  C23   C22  C21   105.87  3.000
 MMP  C27   C23  C24   125.74  3.000
 MMP  C27   C23  C22   128.66  3.000
 MMP  C24   C23  C22   105.51  3.000
 MMP  C25   C24  C23   124.41  3.000
 MMP  C25   C24  N2    124.03  3.000
 MMP  C23   C24  N2    111.55  3.000
 MMP  H25   C25  C31   115.65  3.000
 MMP  H25   C25  C24   117.38  3.000
 MMP  C31   C25  C24   126.97  3.000
 MMP  H263  C26  H262  106.91  3.000
 MMP  H263  C26  H261  107.52  3.000
 MMP  H262  C26  H261  107.29  3.000
 MMP  H263  C26  C22   111.85  3.000
 MMP  H262  C26  C22   111.44  3.000
 MMP  H261  C26  C22   111.57  3.000
 MMP  H272  C27  H271  105.94  3.000
 MMP  H272  C27  C28   109.20  3.000
 MMP  H271  C27  C28   109.38  3.000
 MMP  H272  C27  C23   109.62  3.000
 MMP  H271  C27  C23   110.14  3.000
 MMP  C28   C27  C23   112.35  3.000
 MMP  H283  C28  H282  107.68  3.000
 MMP  H283  C28  H281  107.96  3.000
 MMP  H282  C28  H281  107.86  3.000
 MMP  H283  C28  C27   110.87  3.000
 MMP  H282  C28  C27   111.31  3.000
 MMP  H281  C28  C27   111.00  3.000
 MMP  HN3   N3   C34   124.78  3.000
 MMP  HN3   N3   C31   124.76  3.000
 MMP  C34   N3   C31   110.43  3.000
 MMP  C32   C31  N3    107.13  3.000
 MMP  C32   C31  C25   126.19  3.000
 MMP  N3    C31  C25   126.68  3.000
 MMP  C36   C32  C33   127.85  3.000
 MMP  C36   C32  C31   124.37  3.000
 MMP  C33   C32  C31   107.78  3.000
 MMP  C37   C33  C34   125.04  3.000
 MMP  C37   C33  C32   127.45  3.000
 MMP  C34   C33  C32   107.44  3.000
 MMP  C35   C34  C33   126.57  3.000
 MMP  C35   C34  N3    126.21  3.000
 MMP  C33   C34  N3    107.22  3.000
 MMP  H35   C35  C41   116.92  3.000
 MMP  H35   C35  C34   115.97  3.000
 MMP  C41   C35  C34   127.10  3.000
 MMP  H363  C36  H362  107.13  3.000
 MMP  H363  C36  H361  107.57  3.000
 MMP  H362  C36  H361  107.41  3.000
 MMP  H363  C36  C32   111.80  3.000
 MMP  H362  C36  C32   111.49  3.000
 MMP  H361  C36  C32   111.21  3.000
 MMP  H372  C37  H371  105.68  3.000
 MMP  H372  C37  C38   109.83  3.000
 MMP  H371  C37  C38   109.65  3.000
 MMP  H372  C37  C33   110.32  3.000
 MMP  H371  C37  C33   109.61  3.000
 MMP  C38   C37  C33   111.58  3.000
 MMP  H382  C38  H381  105.05  3.000
 MMP  H382  C38  C39   108.57  3.000
 MMP  H381  C38  C39   108.42  3.000
 MMP  H382  C38  C37   109.68  3.000
 MMP  H381  C38  C37   109.20  3.000
 MMP  C39   C38  C37   115.41  3.000
 MMP  O32   C39  O31   126.50  3.000
 MMP  O32   C39  C38   117.86  3.000
 MMP  O31   C39  C38   115.64  3.000
 MMP  C44   N4   C41   105.92  3.000
 MMP  C42   C41  N4    111.66  3.000
 MMP  C42   C41  C35   124.12  3.000
 MMP  N4    C41  C35   124.22  3.000
 MMP  C47   C42  C43   128.78  3.000
 MMP  C47   C42  C41   125.72  3.000
 MMP  C43   C42  C41   105.39  3.000
 MMP  C46   C43  C44   125.42  3.000
 MMP  C46   C43  C42   128.63  3.000
 MMP  C44   C43  C42   105.94  3.000
 MMP  C45   C44  C43   123.26  3.000
 MMP  C45   C44  N4    125.41  3.000
 MMP  C43   C44  N4    111.08  3.000
 MMP  H45   C45  C44   116.29  3.000
 MMP  H45   C45  C11   115.56  3.000
 MMP  C44   C45  C11   127.63  3.000
 MMP  H463  C46  H462  107.52  3.000
 MMP  H463  C46  H461  106.92  3.000
 MMP  H462  C46  H461  107.33  3.000
 MMP  H463  C46  C43   111.81  3.000
 MMP  H462  C46  C43   111.27  3.000
 MMP  H461  C46  C43   111.74  3.000
 MMP  H472  C47  H471  105.79  3.000
 MMP  H472  C47  C48   109.30  3.000
 MMP  H471  C47  C48   109.67  3.000
 MMP  H472  C47  C42   109.70  3.000
 MMP  H471  C47  C42   110.33  3.000
 MMP  C48   C47  C42   111.86  3.000
 MMP  H482  C48  H481  104.78  3.000
 MMP  H482  C48  C49   108.40  3.000
 MMP  H481  C48  C49   108.49  3.000
 MMP  H482  C48  C47   109.19  3.000
 MMP  H481  C48  C47   109.84  3.000
 MMP  C49   C48  C47   115.59  3.000
 MMP  O42   C49  O41   126.42  3.000
 MMP  O42   C49  C48   117.88  3.000
 MMP  O41   C49  C48   115.70  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
 MMP  CONST_01  C13   C12  C11  N1      0.00   0.0  0
 MMP  CONST_03  C12   C13  C14  N1      0.00   0.0  0
 MMP  CONST_05  C13   C14  N1   C11     0.00   0.0  0
 MMP  CONST_06  C15   C14  N1   C11   180.00   0.0  0
 MMP  CONST_07  C14   C13  C12  C11     0.00   0.0  0
 MMP  CONST_08  N4    C44  C45  C11     0.00   0.0  0
 MMP  CONST_09  C14   N1   C11  C12     0.00   0.0  0
 MMP  CONST_11  C15   C14  C13  C12   180.00   0.0  0
 MMP  CONST_12  C45   C11  C12  C13   180.00   0.0  0
 MMP  CONST_14  C45   C11  N1   C14   180.00   0.0  0
 MMP  CONST_15  N2    C21  C15  C14     0.00   0.0  0
 MMP  CONST_16  C24   N2   C21  C15   180.00   0.0  0
 MMP  CONST_17  C31   C25  C24  N2      0.00   0.0  0
 MMP  CONST_18  C25   C24  N2   C21   180.00   0.0  0
 MMP  CONST_19  N3    C31  C25  C24     0.00   0.0  0
 MMP  CONST_20  C32   C31  C25  C24   180.00   0.0  0
 MMP  CONST_21  C34   N3   C31  C25   180.00   0.0  0
 MMP  CONST_22  C33   C32  C31  C25   180.00   0.0  0
 MMP  CONST_23  C33   C32  C31  N3      0.00   0.0  0
 MMP  CONST_24  C32   C33  C34  N3      0.00   0.0  0
 MMP  CONST_25  C41   C35  C34  N3      0.00   0.0  0
 MMP  CONST_26  C33   C34  N3   C31     0.00   0.0  0
 MMP  CONST_27  C35   C34  N3   C31   180.00   0.0  0
 MMP  CONST_28  C34   C33  C32  C31     0.00   0.0  0
 MMP  CONST_29  C34   N3   C31  C32     0.00   0.0  0
 MMP  CONST_30  C35   C34  C33  C32   180.00   0.0  0
 MMP  CONST_31  C41   C35  C34  C33   180.00   0.0  0
 MMP  CONST_32  N4    C41  C35  C34     0.00   0.0  0
 MMP  CONST_33  C44   N4   C41  C35   180.00   0.0  0
 MMP  CONST_34  C45   C44  N4   C41   180.00   0.0  0
 MMP  CONST_39  C16   C12  C11  N1    180.00   0.0  0
 MMP  CONST_40  C17   C13  C14  N1    180.00   0.0  0
 MMP  CONST_41  C17   C13  C12  C11   180.00   0.0  0
 MMP  CONST_42  C16   C12  C13  C14   180.00   0.0  0
 MMP  CONST_43  C17   C13  C14  C15     0.00   0.0  0
 MMP  CONST_44  C45   C11  C12  C16     0.00   0.0  0
 MMP  CONST_45  C36   C32  C31  C25     0.00   0.0  0
 MMP  CONST_46  C36   C32  C31  N3    180.00   0.0  0
 MMP  CONST_47  C37   C33  C34  N3    180.00   0.0  0
 MMP  CONST_48  C37   C33  C32  C31   180.00   0.0  0
 MMP  CONST_49  C36   C32  C33  C34   180.00   0.0  0
 MMP  CONST_50  C37   C33  C34  C35     0.00   0.0  0
 MMP  CONST_51  H45   C45  C11  N1    180.00   0.0  0
 MMP  CONST_52  H15   C15  C14  N1    180.00   0.0  0
 MMP  CONST_53  H25   C25  C24  N2    180.00   0.0  0
 MMP  CONST_54  HN3   N3   C31  C25     0.00   0.0  0
 MMP  CONST_55  H35   C35  C34  N3    180.00   0.0  0
 MMP  Var_01    C18   C17  C13  C12    83.25  30.0  2
 MMP  Var_02    C28   C27  C23  C22    93.89  30.0  3
 MMP  Var_03    C38   C37  C33  C32    88.82  30.0  2
 MMP  Var_04    C48   C47  C42  C41    80.46  30.0  3
 MMP  Var_05    H11   C1   N1   C11  -109.13  30.0  2
 MMP  Var_06    H161  C16  C12  C11  -166.39  30.0  2
 MMP  Var_07    H261  C26  C22  C21  -173.99  30.0  3
 MMP  Var_08    H361  C36  C32  C31  -177.38  30.0  2
 MMP  Var_09    H461  C46  C43  C42   115.33  30.0  3
 MMP  Var_10    C39   C38  C37  C33  -178.27  30.0  3
 MMP  Var_11    C49   C48  C47  C42   179.69  30.0  3
 MMP  Var_12    H181  C18  C17  C13   -59.00  30.0  3
 MMP  Var_13    H281  C28  C27  C23  -179.95  30.0  3
 MMP  Var_14    O31   C39  C38  C37  -179.93  30.0  3
 MMP  Var_15    O41   C49  C48  C47   178.11  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
 MMP  plan-1  C1   0.020
 MMP  plan-1  N1   0.020
 MMP  plan-1  C11  0.020
 MMP  plan-1  C12  0.020
 MMP  plan-1  C13  0.020
 MMP  plan-1  C14  0.020
 MMP  plan-1  C15  0.020
 MMP  plan-1  C16  0.020
 MMP  plan-1  C17  0.020
 MMP  plan-1  C45  0.020
 MMP  plan-2  C15  0.020
 MMP  plan-2  N2   0.020
 MMP  plan-2  C21  0.020
 MMP  plan-2  C22  0.020
 MMP  plan-2  C23  0.020
 MMP  plan-2  C24  0.020
 MMP  plan-2  C25  0.020
 MMP  plan-2  C26  0.020
 MMP  plan-2  C27  0.020
 MMP  plan-3  C25  0.020
 MMP  plan-3  N3   0.020
 MMP  plan-3  C31  0.020
 MMP  plan-3  C32  0.020
 MMP  plan-3  C33  0.020
 MMP  plan-3  C34  0.020
 MMP  plan-3  C35  0.020
 MMP  plan-3  C36  0.020
 MMP  plan-3  C37  0.020
 MMP  plan-3  HN3  0.020
 MMP  plan-4  C35  0.020
 MMP  plan-4  N4   0.020
 MMP  plan-4  C41  0.020
 MMP  plan-4  C42  0.020
 MMP  plan-4  C43  0.020
 MMP  plan-4  C44  0.020
 MMP  plan-4  C45  0.020
 MMP  plan-4  C46  0.020
 MMP  plan-4  C47  0.020
 MMP  plan-5  C38  0.020
 MMP  plan-5  C39  0.020
 MMP  plan-5  O31  0.020
 MMP  plan-5  O32  0.020
 MMP  plan-6  C48  0.020
 MMP  plan-6  C49  0.020
 MMP  plan-6  O41  0.020
 MMP  plan-6  O42  0.020

