# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  4 02:16:19 2021
#   Inital geometry file: a 201 line input string
#   Ligand name: a 2 line input string
#   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  83  43  .  2021-08-14  2022-11-17
;
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  -0.560  16.0242  18.7407  11.7454
 MMP  N1    N  NR5   0  -0.544  14.8685  19.6107  11.5435
 MMP  C11   C  CR5   0   0.373  13.6655  19.2867  12.1269
 MMP  C12   C  CR5   0  -0.009  13.0798  20.4799  12.6394
 MMP  C13   C  CR5   0   0.044  13.9043  21.5268  12.2942
 MMP  C14   C  CR5   0   0.370  15.0109  20.9799  11.5796
 MMP  C15   C  C1    0  -0.449  15.9872  21.7106  10.9096
 MMP  C16   C  CH3   0  -0.761  11.7497  20.5573  13.3049
 MMP  C17   C  CH2   0  -0.541  13.6687  22.9787  12.5555
 MMP  C18   C  CH3   0  -0.656  14.2552  23.4231  13.8958
 MMP  N2    N  N     0  -0.549  16.6453  20.1347   9.1729
 MMP  C21   C  CR5   0   0.262  16.7552  21.3131   9.8183
 MMP  C22   C  CR5   0  -0.003  17.7467  22.1735   9.1756
 MMP  C23   C  CR5   0   0.057  18.2314  21.4614   8.1265
 MMP  C24   C  CR5   0   0.274  17.5138  20.1886   8.1534
 MMP  C25   C  C1    0  -0.497  17.6866  19.1583   7.2291
 MMP  C26   C  CH3   0  -0.764  18.1219  23.5410   9.6309
 MMP  C27   C  CH2   0  -0.544  19.3037  21.8383   7.1590
 MMP  C28   C  CH3   0  -0.653  20.6743  21.2970   7.5687
 MMP  N3    N  NR15  0  -0.769  16.0634  17.5131   8.0718
 MMP  C31   C  CR5   0   0.407  17.0219  17.9433   7.2032
 MMP  C32   C  CR5   0  -0.019  17.2225  16.8983   6.2403
 MMP  C33   C  CR5   0   0.050  16.3686  15.8759   6.5571
 MMP  C34   C  CR5   0   0.410  15.6356  16.2664   7.7277
 MMP  C35   C  C1    0  -0.502  14.6842  15.5041   8.3870
 MMP  C36   C  CH3   0  -0.763  18.2135  16.9582   5.1307
 MMP  C37   C  CH2   0  -0.574  16.2227  14.5620   5.8642
 MMP  C38   C  CH2   0  -0.554  17.0499  13.4684   6.5539
 MMP  C39   C  C     0   0.536  16.8783  12.0931   5.9664
 MMP  O31   O  OH1   0  -0.590  16.9041  12.1011   4.6387
 MMP  O32   O  O     0  -0.442  16.7511  11.0844   6.6154
 MMP  N4    N  N     0  -0.557  14.1201  17.0244  10.1723
 MMP  C41   C  CR5   0   0.284  13.9816  15.8510   9.5405
 MMP  C42   C  CR5   0   0.068  13.0106  14.9953  10.2153
 MMP  C43   C  CR5   0  -0.004  12.5639  15.7132  11.2774
 MMP  C44   C  CR5   0   0.271  13.2837  16.9846  11.2287
 MMP  C45   C  C1    0  -0.450  13.0584  18.0348  12.1143
 MMP  C46   C  CH3   0  -0.764  11.5599  15.3269  12.3068
 MMP  C47   C  CH2   0  -0.571  12.5927  13.6353   9.7664
 MMP  C48   C  CH2   0  -0.548  11.5193  13.7115   8.6706
 MMP  C49   C  C     0   0.532  11.0442  12.3697   8.1828
 MMP  O41   O  OH1   0  -0.587  12.0508  11.5727   7.8416
 MMP  O42   O  O     0  -0.445   9.8866  12.0427   8.0881
 MMP  H11   H  HCH3  0   0.265  16.8960  19.1611  11.2635
 MMP  H12   H  HCH3  0   0.242  16.2164  18.6364  12.8148
 MMP  H13   H  HCH3  0   0.266  15.8395  17.7654  11.3117
 MMP  H15   H  H     0   0.252  16.0832  22.7485  11.2055
 MMP  H161  H  HCH3  0   0.255  11.5988  21.5291  13.7716
 MMP  H162  H  HCH3  0   0.256  10.9363  20.4021  12.5933
 MMP  H163  H  HCH3  0   0.253  11.6464  19.8004  14.0836
 MMP  H171  H  HCH2  0   0.244  14.0946  23.5814  11.7516
 MMP  H172  H  HCH2  0   0.253  12.5968  23.1848  12.5438
 MMP  H181  H  HCH3  0   0.236  14.0812  24.4869  14.0591
 MMP  H182  H  HCH3  0   0.229  13.8005  22.8774  14.7233
 MMP  H183  H  HCH3  0   0.228  15.3312  23.2498  13.9346
 MMP  H25   H  H     0   0.262  18.4150  19.3098   6.4422
 MMP  H261  H  HCH3  0   0.252  18.8391  24.0036   8.9544
 MMP  H262  H  HCH3  0   0.243  17.2524  24.1994   9.6871
 MMP  H263  H  HCH3  0   0.247  18.5725  23.5240  10.6252
 MMP  H271  H  HCH2  0   0.240  19.0532  21.4741   6.1594
 MMP  H272  H  HCH2  0   0.247  19.3574  22.9258   7.0757
 MMP  H281  H  HCH3  0   0.231  21.4359  21.5717   6.8379
 MMP  H282  H  HCH3  0   0.226  20.9772  21.6982   8.5364
 MMP  H283  H  HCH3  0   0.222  20.6639  20.2091   7.6482
 MMP  HN3   H  HNR5  0   0.442  15.7007  18.0580   8.8475
 MMP  H35   H  H     0   0.234  14.4827  14.5301   7.9589
 MMP  H361  H  HCH3  0   0.255  18.0848  16.1287   4.4385
 MMP  H362  H  HCH3  0   0.254  18.1253  17.8819   4.5573
 MMP  H363  H  HCH3  0   0.257  19.2353  16.9106   5.5117
 MMP  H371  H  HCH2  0   0.260  15.1696  14.2712   5.8374
 MMP  H372  H  HCH2  0   0.276  16.5336  14.6648   4.8247
 MMP  H381  H  HCH2  0   0.289  18.1125  13.7242   6.4914
 MMP  H382  H  HCH2  0   0.273  16.8076  13.4100   7.6153
 MMP  HO31  H  HOH1  0   0.483  16.8026  11.1986   4.3003
 MMP  H45   H  H     0   0.259  12.2298  17.9152  12.8029
 MMP  H461  H  HCH3  0   0.249  11.9906  15.3333  13.3097
 MMP  H462  H  HCH3  0   0.247  10.7125  16.0153  12.3196
 MMP  H463  H  HCH3  0   0.251  11.1649  14.3285  12.1238
 MMP  H471  H  HCH2  0   0.257  13.4585  13.0761   9.4060
 MMP  H472  H  HCH2  0   0.268  12.2001  13.0706  10.6150
 MMP  H481  H  HCH2  0   0.272  10.6544  14.2668   9.0326
 MMP  H482  H  HCH2  0   0.277  11.9097  14.2610   7.8078
 MMP  HO41  H  HOH1  0   0.481  11.7091  10.7243   7.5212

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    1.461  0.020  1.461
 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  1.376  0.020  1.376
 MMP  N1   C14   aromatic  1.377  0.020  1.377
 MMP  C11  C12   aromatic  1.425  0.020  1.425
 MMP  C11  C45   aromatic  1.391  0.020  1.391
 MMP  C12  C13   aromatic  1.377  0.020  1.377
 MMP  C12  C16   single    1.489  0.020  1.489
 MMP  C13  C14   aromatic  1.426  0.020  1.426
 MMP  C13  C17   single    1.494  0.020  1.494
 MMP  C14  C15   aromatic  1.391  0.020  1.391
 MMP  C15  C21   aromatic  1.392  0.020  1.392
 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  1.340  0.020  1.340
 MMP  C21  C22   single    1.462  0.020  1.462
 MMP  C22  C23   double    1.357  0.020  1.357
 MMP  C22  C26   single    1.489  0.020  1.489
 MMP  C23  C24   single    1.461  0.020  1.461
 MMP  C23  C27   single    1.493  0.020  1.493
 MMP  C24  C25   aromatic  1.395  0.020  1.395
 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  1.362  0.020  1.362
 MMP  N3   HN3   single    0.860  0.020  1.020
 MMP  C31  C32   aromatic  1.435  0.020  1.435
 MMP  C32  C33   aromatic  1.369  0.020  1.369
 MMP  C32  C36   single    1.489  0.020  1.489
 MMP  C33  C34   aromatic  1.435  0.020  1.435
 MMP  C33  C37   single    1.493  0.020  1.493
 MMP  C34  C35   aromatic  1.386  0.020  1.386
 MMP  C35  C41   aromatic  1.394  0.020  1.394
 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    1.535  0.020  1.535
 MMP  C37  H371  single    0.970  0.020  1.090
 MMP  C37  H372  single    0.970  0.020  1.090
 MMP  C38  C39   single    1.505  0.020  1.505
 MMP  C38  H381  single    0.970  0.020  1.090
 MMP  C38  H382  single    0.970  0.020  1.090
 MMP  C39  O31   single    1.328  0.020  1.328
 MMP  C39  O32   double    1.206  0.020  1.206
 MMP  O31  HO31  single    0.850  0.020  0.980
 MMP  N4   C41   aromatic  1.340  0.020  1.340
 MMP  N4   C44   aromatic  1.348  0.020  1.348
 MMP  C41  C42   single    1.460  0.020  1.460
 MMP  C42  C43   double    1.358  0.020  1.358
 MMP  C42  C47   single    1.492  0.020  1.492
 MMP  C43  C44   single    1.462  0.020  1.462
 MMP  C43  C46   single    1.489  0.020  1.489
 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    1.536  0.020  1.536
 MMP  C47  H471  single    0.970  0.020  1.090
 MMP  C47  H472  single    0.970  0.020  1.090
 MMP  C48  C49   single    1.505  0.020  1.505
 MMP  C48  H481  single    0.970  0.020  1.090
 MMP  C48  H482  single    0.970  0.020  1.090
 MMP  C49  O41   single    1.328  0.020  1.328
 MMP  C49  O42   double    1.207  0.020  1.207
 MMP  O41  HO41  single    0.850  0.020  0.980

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   109.65  3.000
 MMP  H13   C1   H11   108.01  3.000
 MMP  H12   C1   H11   109.38  3.000
 MMP  H13   C1   N1    110.24  3.000
 MMP  H12   C1   N1    109.37  3.000
 MMP  H11   C1   N1    110.17  3.000
 MMP  C14   N1   C11   108.27  3.000
 MMP  C14   N1   C1    120.46  3.000
 MMP  C11   N1   C1    119.54  3.000
 MMP  C45   C11  C12   125.27  3.000
 MMP  C45   C11  N1    126.13  3.000
 MMP  C12   C11  N1    108.35  3.000
 MMP  C16   C12  C13   127.40  3.000
 MMP  C16   C12  C11   124.85  3.000
 MMP  C13   C12  C11   107.49  3.000
 MMP  C17   C13  C14   125.64  3.000
 MMP  C17   C13  C12   126.93  3.000
 MMP  C14   C13  C12   107.38  3.000
 MMP  C15   C14  C13   125.76  3.000
 MMP  C15   C14  N1    125.59  3.000
 MMP  C13   C14  N1    108.31  3.000
 MMP  H15   C15  C21   116.01  3.000
 MMP  H15   C15  C14   115.70  3.000
 MMP  C21   C15  C14   127.92  3.000
 MMP  H163  C16  H162  107.23  3.000
 MMP  H163  C16  H161  107.47  3.000
 MMP  H162  C16  H161  107.64  3.000
 MMP  H163  C16  C12   111.56  3.000
 MMP  H162  C16  C12   111.51  3.000
 MMP  H161  C16  C12   111.21  3.000
 MMP  H172  C17  H171  105.72  3.000
 MMP  H172  C17  C18   109.34  3.000
 MMP  H171  C17  C18   109.61  3.000
 MMP  H172  C17  C13   109.66  3.000
 MMP  H171  C17  C13   110.26  3.000
 MMP  C18   C17  C13   112.04  3.000
 MMP  H183  C18  H182  107.75  3.000
 MMP  H183  C18  H181  107.89  3.000
 MMP  H182  C18  H181  107.94  3.000
 MMP  H183  C18  C17   111.31  3.000
 MMP  H182  C18  C17   111.08  3.000
 MMP  H181  C18  C17   110.71  3.000
 MMP  C24   N2   C21   106.03  3.000
 MMP  C22   C21  N2    111.06  3.000
 MMP  C22   C21  C15   123.42  3.000
 MMP  N2    C21  C15   125.44  3.000
 MMP  C26   C22  C23   128.90  3.000
 MMP  C26   C22  C21   125.24  3.000
 MMP  C23   C22  C21   105.86  3.000
 MMP  C27   C23  C24   125.77  3.000
 MMP  C27   C23  C22   128.69  3.000
 MMP  C24   C23  C22   105.50  3.000
 MMP  C25   C24  C23   124.77  3.000
 MMP  C25   C24  N2    123.68  3.000
 MMP  C23   C24  N2    111.55  3.000
 MMP  H25   C25  C31   115.59  3.000
 MMP  H25   C25  C24   117.48  3.000
 MMP  C31   C25  C24   126.93  3.000
 MMP  H263  C26  H262  106.92  3.000
 MMP  H263  C26  H261  107.49  3.000
 MMP  H262  C26  H261  107.47  3.000
 MMP  H263  C26  C22   111.60  3.000
 MMP  H262  C26  C22   111.64  3.000
 MMP  H261  C26  C22   111.47  3.000
 MMP  H272  C27  H271  105.86  3.000
 MMP  H272  C27  C28   109.19  3.000
 MMP  H271  C27  C28   109.41  3.000
 MMP  H272  C27  C23   109.65  3.000
 MMP  H271  C27  C23   110.12  3.000
 MMP  C28   C27  C23   112.38  3.000
 MMP  H283  C28  H282  107.75  3.000
 MMP  H283  C28  H281  107.86  3.000
 MMP  H282  C28  H281  107.94  3.000
 MMP  H283  C28  C27   111.34  3.000
 MMP  H282  C28  C27   110.88  3.000
 MMP  H281  C28  C27   110.93  3.000
 MMP  HN3   N3   C34   124.90  3.000
 MMP  HN3   N3   C31   124.67  3.000
 MMP  C34   N3   C31   110.41  3.000
 MMP  C32   C31  N3    107.22  3.000
 MMP  C32   C31  C25   125.74  3.000
 MMP  N3    C31  C25   127.04  3.000
 MMP  C36   C32  C33   128.14  3.000
 MMP  C36   C32  C31   124.32  3.000
 MMP  C33   C32  C31   107.54  3.000
 MMP  C37   C33  C34   124.62  3.000
 MMP  C37   C33  C32   127.66  3.000
 MMP  C34   C33  C32   107.70  3.000
 MMP  C35   C34  C33   126.08  3.000
 MMP  C35   C34  N3    126.78  3.000
 MMP  C33   C34  N3    107.14  3.000
 MMP  H35   C35  C41   117.19  3.000
 MMP  H35   C35  C34   115.75  3.000
 MMP  C41   C35  C34   127.05  3.000
 MMP  H363  C36  H362  107.22  3.000
 MMP  H363  C36  H361  107.43  3.000
 MMP  H362  C36  H361  107.55  3.000
 MMP  H363  C36  C32   111.18  3.000
 MMP  H362  C36  C32   111.84  3.000
 MMP  H361  C36  C32   111.39  3.000
 MMP  H372  C37  H371  106.06  3.000
 MMP  H372  C37  C38   110.00  3.000
 MMP  H371  C37  C38   109.92  3.000
 MMP  H372  C37  C33   109.38  3.000
 MMP  H371  C37  C33   109.87  3.000
 MMP  C38   C37  C33   111.46  3.000
 MMP  H382  C38  H381  106.49  3.000
 MMP  H382  C38  C39   107.80  3.000
 MMP  H381  C38  C39   107.57  3.000
 MMP  H382  C38  C37   110.84  3.000
 MMP  H381  C38  C37   109.32  3.000
 MMP  C39   C38  C37   114.46  3.000
 MMP  O32   C39  O31   123.03  3.000
 MMP  O32   C39  C38   124.47  3.000
 MMP  O31   C39  C38   112.49  3.000
 MMP  HO31  O31  C39   109.97  3.000
 MMP  C44   N4   C41   106.23  3.000
 MMP  C42   C41  N4    111.36  3.000
 MMP  C42   C41  C35   124.88  3.000
 MMP  N4    C41  C35   123.76  3.000
 MMP  C47   C42  C43   128.70  3.000
 MMP  C47   C42  C41   125.57  3.000
 MMP  C43   C42  C41   105.70  3.000
 MMP  C46   C43  C44   125.50  3.000
 MMP  C46   C43  C42   128.73  3.000
 MMP  C44   C43  C42   105.77  3.000
 MMP  C45   C44  C43   123.73  3.000
 MMP  C45   C44  N4    125.22  3.000
 MMP  C43   C44  N4    110.93  3.000
 MMP  H45   C45  C44   116.40  3.000
 MMP  H45   C45  C11   115.28  3.000
 MMP  C44   C45  C11   127.87  3.000
 MMP  H463  C46  H462  107.36  3.000
 MMP  H463  C46  H461  107.63  3.000
 MMP  H462  C46  H461  106.97  3.000
 MMP  H463  C46  C43   111.48  3.000
 MMP  H462  C46  C43   111.59  3.000
 MMP  H461  C46  C43   111.57  3.000
 MMP  H472  C47  H471  106.06  3.000
 MMP  H472  C47  C48   109.19  3.000
 MMP  H471  C47  C48   110.12  3.000
 MMP  H472  C47  C42   109.77  3.000
 MMP  H471  C47  C42   110.12  3.000
 MMP  C48   C47  C42   111.43  3.000
 MMP  H482  C48  H481  106.80  3.000
 MMP  H482  C48  C49   107.73  3.000
 MMP  H481  C48  C49   108.15  3.000
 MMP  H482  C48  C47   109.75  3.000
 MMP  H481  C48  C47   110.06  3.000
 MMP  C49   C48  C47   114.07  3.000
 MMP  O42   C49  O41   122.97  3.000
 MMP  O42   C49  C48   124.75  3.000
 MMP  O41   C49  C48   112.27  3.000
 MMP  HO41  O41  C49   110.06  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  CONST_56  HO31  O31  C39  C38   180.00   0.0  0
 MMP  CONST_57  HO41  O41  C49  C48   180.00   0.0  0
 MMP  Var_01    C18   C17  C13  C12    90.42  30.0  2
 MMP  Var_02    C28   C27  C23  C22    94.82  30.0  3
 MMP  Var_03    C38   C37  C33  C32    95.95  30.0  2
 MMP  Var_04    C48   C47  C42  C41   -81.91  30.0  3
 MMP  Var_05    H11   C1   N1   C11  -177.22  30.0  2
 MMP  Var_06    H161  C16  C12  C11   169.50  30.0  2
 MMP  Var_07    H261  C26  C22  C21  -176.56  30.0  3
 MMP  Var_08    H361  C36  C32  C31  -171.16  30.0  2
 MMP  Var_09    H461  C46  C43  C42   119.93  30.0  3
 MMP  Var_10    C39   C38  C37  C33   176.01  30.0  3
 MMP  Var_11    C49   C48  C47  C42  -179.44  30.0  3
 MMP  Var_12    H181  C18  C17  C13   179.35  30.0  3
 MMP  Var_13    H281  C28  C27  C23   179.06  30.0  3
 MMP  Var_14    O31   C39  C38  C37    44.34  30.0  3
 MMP  Var_15    O41   C49  C48  C47   -51.10  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-5  HO31  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
 MMP  plan-6  HO41  0.020

