# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 19:33:00 2021
#   Inital geometry file: a 195 line input string
#   Ligand name: 3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O
#
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
 PP9  PP9  '3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid'  ligand  76  42  .  2021-08-19  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PP9
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
 PP9  CHA   C  C1    0  -0.500  31.0354   0.0743  31.0709
 PP9  CHB   C  C1    0  -0.498  35.8654   0.3476  30.9011
 PP9  CHC   C  C1    0  -0.491  36.0344   0.0687  35.6965
 PP9  CHD   C  C1    0  -0.493  31.2009  -0.2187  35.8610
 PP9  NA    N  NR15  0  -0.782  33.4648   0.1912  31.2919
 PP9  C1A   C  CR5   0   0.425  32.3210   0.1621  30.5632
 PP9  C2A   C  CR5   0   0.046  32.6973   0.2406  29.1846
 PP9  C3A   C  CR5   0  -0.024  34.0641   0.3229  29.1280
 PP9  C4A   C  CR5   0   0.432  34.5508   0.2891  30.4771
 PP9  CMA   C  CH3   0  -0.764  34.8948   0.4350  27.8967
 PP9  CAA   C  CH2   0  -0.566  31.7454   0.2783  28.0368
 PP9  CBA   C  CH2   0  -0.554  31.2663   1.7120  27.7684
 PP9  CGA   C  C     0   0.534  30.2122   1.8255  26.7001
 PP9  O1A   O  O     0  -0.442  29.2093   2.4880  26.7986
 PP9  O2A   O  OH1   0  -0.590  30.5148   1.1261  25.6125
 PP9  NB    N  N     0  -0.592  35.5599   0.2167  33.3195
 PP9  C1B   C  CR5   0   0.289  36.3285   0.3234  32.2162
 PP9  C2B   C  CR5   0   0.024  37.7363   0.4191  32.5569
 PP9  C3B   C  CR5   0   0.007  37.7915   0.3939  33.9182
 PP9  C4B   C  CR5   0   0.297  36.4078   0.2398  34.3665
 PP9  CMB   C  CH3   0  -0.761  38.8526   0.5601  31.5816
 PP9  CAB   C  C1    0  -0.269  38.9954   0.5093  34.7309
 PP9  CBB   C  C2    0  -0.543  39.1113   1.1545  35.8927
 PP9  NC    N  NR15  0  -0.780  33.6027  -0.0596  35.4759
 PP9  C1C   C  CR5   0   0.423  34.7526  -0.0714  36.2031
 PP9  C2C   C  CR5   0  -0.011  34.3869  -0.2241  37.5777
 PP9  C3C   C  CR5   0   0.022  33.0102  -0.2985  37.6297
 PP9  C4C   C  CR5   0   0.423  32.5218  -0.1879  36.2831
 PP9  CMC   C  CH3   0  -0.771  35.3484  -0.2522  38.7133
 PP9  CAC   C  C1    0  -0.277  32.1412  -0.4340  38.7877
 PP9  CBC   C  C2    0  -0.536  32.4625  -0.9963  39.9539
 PP9  ND    N  N     0  -0.600  31.5157  -0.0362  33.4522
 PP9  C1D   C  CR5   0   0.300  30.7410  -0.1417  34.5519
 PP9  C2D   C  CR5   0   0.001  29.3239  -0.1821  34.2040
 PP9  C3D   C  CR5   0   0.062  29.2760  -0.0964  32.8526
 PP9  C4D   C  CR5   0   0.301  30.6637  -0.0126  32.4086
 PP9  CMD   C  CH3   0  -0.768  28.2023  -0.3008  35.1760
 PP9  CAD   C  CH2   0  -0.573  28.0834  -0.1250  31.9576
 PP9  CBD   C  CH2   0  -0.543  27.7969  -1.5479  31.4524
 PP9  CGD   C  C     0   0.528  26.6412  -1.6137  30.4911
 PP9  O1D   O  O     0  -0.443  25.6473  -2.2789  30.6497
 PP9  O2D   O  OH1   0  -0.588  26.8387  -0.8495  29.4224
 PP9  HHA   H  H     0   0.238  30.2424   0.0730  30.3342
 PP9  HHB   H  H     0   0.274  36.6137   0.4213  30.1227
 PP9  HHC   H  H     0   0.261  36.8311   0.0236  36.4249
 PP9  HHD   H  H     0   0.271  30.4527  -0.3165  36.6366
 PP9  HNA   H  HNR5  0   0.441  33.5052   0.1491  32.3007
 PP9  HMA1  H  HCH3  0   0.260  35.9612   0.4334  28.1132
 PP9  HMA2  H  HCH3  0   0.258  34.7020  -0.3937  27.2137
 PP9  HMA3  H  HCH3  0   0.257  34.6752   1.3568  27.3559
 PP9  HAA1  H  HCH2  0   0.275  32.2334  -0.1249  27.1492
 PP9  HAA2  H  HCH2  0   0.261  30.8899  -0.3720  28.2361
 PP9  HBA1  H  HCH2  0   0.273  30.8705   2.1607  28.6793
 PP9  HBA2  H  HCH2  0   0.289  32.1195   2.3258  27.4613
 PP9  H2A   H  HOH1  0   0.483  29.8236   1.2387  24.9422
 PP9  HMB1  H  HCH3  0   0.254  39.8231   0.5450  32.0747
 PP9  HMB2  H  HCH3  0   0.250  38.8443  -0.2445  30.8446
 PP9  HMB3  H  HCH3  0   0.253  38.7851   1.4998  31.0294
 PP9  HAB   H  H     0   0.256  39.8872   0.0480  34.3173
 PP9  HBB1  H  H     0   0.246  38.2892   1.6886  36.3517
 PP9  HBB2  H  H     0   0.249  40.0594   1.1896  36.4119
 PP9  HNC   H  HNR5  0   0.442  33.5590   0.0173  34.4691
 PP9  HMC1  H  HCH3  0   0.258  34.9458   0.2722  39.5802
 PP9  HMC2  H  HCH3  0   0.260  35.5722  -1.2731  39.0287
 PP9  HMC3  H  HCH3  0   0.253  36.2941   0.2216  38.4548
 PP9  HAC   H  H     0   0.258  31.1348  -0.0433  38.6752
 PP9  HBC1  H  H     0   0.253  33.4254  -1.4485  40.1465
 PP9  HBC2  H  H     0   0.254  31.7410  -1.0380  40.7582
 PP9  HMD1  H  HCH3  0   0.255  27.2345  -0.2541  34.6785
 PP9  HMD2  H  HCH3  0   0.251  28.2430  -1.2465  35.7202
 PP9  HMD3  H  HCH3  0   0.250  28.2291   0.4974  35.9196
 PP9  HAD1  H  HCH2  0   0.273  27.2090   0.2488  32.4935
 PP9  HAD2  H  HCH2  0   0.260  28.2307   0.5521  31.1140
 PP9  HBD1  H  HCH2  0   0.276  28.6837  -1.9461  30.9512
 PP9  HBD2  H  HCH2  0   0.273  27.5817  -2.2058  32.2939
 PP9  H2D   H  HOH1  0   0.482  26.0779  -0.9099  28.8252

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
 PP9  CHA  C1A   aromatic  1.385  0.020  1.385
 PP9  CHA  C4D   aromatic  1.391  0.020  1.391
 PP9  CHA  HHA   single    0.930  0.020  1.080
 PP9  CHB  C4A   aromatic  1.383  0.020  1.383
 PP9  CHB  C1B   aromatic  1.394  0.020  1.394
 PP9  CHB  HHB   single    0.930  0.020  1.080
 PP9  CHC  C4B   aromatic  1.392  0.020  1.392
 PP9  CHC  C1C   aromatic  1.385  0.020  1.385
 PP9  CHC  HHC   single    0.930  0.020  1.080
 PP9  CHD  C4C   aromatic  1.387  0.020  1.387
 PP9  CHD  C1D   aromatic  1.390  0.020  1.390
 PP9  CHD  HHD   single    0.930  0.020  1.080
 PP9  NA   C1A   aromatic  1.357  0.020  1.357
 PP9  NA   C4A   aromatic  1.361  0.020  1.361
 PP9  NA   HNA   single    0.860  0.020  1.020
 PP9  C1A  C2A   aromatic  1.431  0.020  1.431
 PP9  C2A  C3A   aromatic  1.371  0.020  1.371
 PP9  C2A  CAA   single    1.492  0.020  1.492
 PP9  C3A  C4A   aromatic  1.435  0.020  1.435
 PP9  C3A  CMA   single    1.490  0.020  1.490
 PP9  CMA  HMA1  single    0.970  0.020  1.090
 PP9  CMA  HMA2  single    0.970  0.020  1.090
 PP9  CMA  HMA3  single    0.970  0.020  1.090
 PP9  CAA  CBA   single    1.535  0.020  1.535
 PP9  CAA  HAA1  single    0.970  0.020  1.090
 PP9  CAA  HAA2  single    0.970  0.020  1.090
 PP9  CBA  CGA   single    1.505  0.020  1.505
 PP9  CBA  HBA1  single    0.970  0.020  1.090
 PP9  CBA  HBA2  single    0.970  0.020  1.090
 PP9  CGA  O1A   double    1.206  0.020  1.206
 PP9  CGA  O2A   single    1.328  0.020  1.328
 PP9  O2A  H2A   single    0.850  0.020  0.980
 PP9  NB   C1B   aromatic  1.349  0.020  1.349
 PP9  NB   C4B   aromatic  1.348  0.020  1.348
 PP9  C1B  C2B   single    1.452  0.020  1.452
 PP9  C2B  C3B   double    1.363  0.020  1.363
 PP9  C2B  CMB   single    1.489  0.020  1.489
 PP9  C3B  C4B   single    1.463  0.020  1.463
 PP9  C3B  CAB   single    1.457  0.020  1.457
 PP9  CMB  HMB1  single    0.970  0.020  1.090
 PP9  CMB  HMB2  single    0.970  0.020  1.090
 PP9  CMB  HMB3  single    0.970  0.020  1.090
 PP9  CAB  CBB   double    1.334  0.020  1.334
 PP9  CAB  HAB   single    0.930  0.020  1.080
 PP9  CBB  HBB1  single    0.930  0.020  1.080
 PP9  CBB  HBB2  single    0.930  0.020  1.080
 PP9  NC   C1C   aromatic  1.361  0.020  1.361
 PP9  NC   C4C   aromatic  1.355  0.020  1.355
 PP9  NC   HNC   single    0.860  0.020  1.020
 PP9  C1C  C2C   aromatic  1.431  0.020  1.431
 PP9  C2C  C3C   aromatic  1.380  0.020  1.380
 PP9  C2C  CMC   single    1.488  0.020  1.488
 PP9  C3C  C4C   aromatic  1.437  0.020  1.437
 PP9  C3C  CAC   single    1.454  0.020  1.454
 PP9  CMC  HMC1  single    0.970  0.020  1.090
 PP9  CMC  HMC2  single    0.970  0.020  1.090
 PP9  CMC  HMC3  single    0.970  0.020  1.090
 PP9  CAC  CBC   double    1.334  0.020  1.334
 PP9  CAC  HAC   single    0.930  0.020  1.080
 PP9  CBC  HBC1  single    0.930  0.020  1.080
 PP9  CBC  HBC2  single    0.930  0.020  1.080
 PP9  ND   C1D   aromatic  1.349  0.020  1.349
 PP9  ND   C4D   aromatic  1.347  0.020  1.347
 PP9  C1D  C2D   single    1.460  0.020  1.460
 PP9  C2D  C3D   double    1.355  0.020  1.355
 PP9  C2D  CMD   single    1.489  0.020  1.489
 PP9  C3D  C4D   single    1.459  0.020  1.459
 PP9  C3D  CAD   single    1.491  0.020  1.491
 PP9  CMD  HMD1  single    0.970  0.020  1.090
 PP9  CMD  HMD2  single    0.970  0.020  1.090
 PP9  CMD  HMD3  single    0.970  0.020  1.090
 PP9  CAD  CBD   single    1.537  0.020  1.537
 PP9  CAD  HAD1  single    0.970  0.020  1.090
 PP9  CAD  HAD2  single    0.970  0.020  1.090
 PP9  CBD  CGD   single    1.505  0.020  1.505
 PP9  CBD  HBD1  single    0.970  0.020  1.090
 PP9  CBD  HBD2  single    0.970  0.020  1.090
 PP9  CGD  O1D   double    1.206  0.020  1.206
 PP9  CGD  O2D   single    1.329  0.020  1.329
 PP9  O2D  H2D   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
 PP9  HHA   CHA  C4D   117.30  3.000
 PP9  HHA   CHA  C1A   115.51  3.000
 PP9  C4D   CHA  C1A   127.19  3.000
 PP9  HHB   CHB  C1B   116.74  3.000
 PP9  HHB   CHB  C4A   116.09  3.000
 PP9  C1B   CHB  C4A   127.18  3.000
 PP9  HHC   CHC  C1C   115.56  3.000
 PP9  HHC   CHC  C4B   116.84  3.000
 PP9  C1C   CHC  C4B   127.59  3.000
 PP9  HHD   CHD  C1D   116.84  3.000
 PP9  HHD   CHD  C4C   116.25  3.000
 PP9  C1D   CHD  C4C   126.91  3.000
 PP9  HNA   NA   C4A   124.66  3.000
 PP9  HNA   NA   C1A   124.68  3.000
 PP9  C4A   NA   C1A   110.65  3.000
 PP9  C2A   C1A  NA    107.13  3.000
 PP9  C2A   C1A  CHA   126.91  3.000
 PP9  NA    C1A  CHA   125.96  3.000
 PP9  CAA   C2A  C3A   127.10  3.000
 PP9  CAA   C2A  C1A   125.09  3.000
 PP9  C3A   C2A  C1A   107.77  3.000
 PP9  CMA   C3A  C4A   126.16  3.000
 PP9  CMA   C3A  C2A   126.50  3.000
 PP9  C4A   C3A  C2A   107.34  3.000
 PP9  C3A   C4A  NA    107.10  3.000
 PP9  C3A   C4A  CHB   127.59  3.000
 PP9  NA    C4A  CHB   125.32  3.000
 PP9  HMA3  CMA  HMA2  107.21  3.000
 PP9  HMA3  CMA  HMA1  107.28  3.000
 PP9  HMA2  CMA  HMA1  107.26  3.000
 PP9  HMA3  CMA  C3A   111.17  3.000
 PP9  HMA2  CMA  C3A   111.21  3.000
 PP9  HMA1  CMA  C3A   112.45  3.000
 PP9  HAA2  CAA  HAA1  106.19  3.000
 PP9  HAA2  CAA  CBA   110.08  3.000
 PP9  HAA1  CAA  CBA   110.05  3.000
 PP9  HAA2  CAA  C2A   110.13  3.000
 PP9  HAA1  CAA  C2A   109.36  3.000
 PP9  CBA   CAA  C2A   110.93  3.000
 PP9  HBA2  CBA  HBA1  106.66  3.000
 PP9  HBA2  CBA  CGA   107.72  3.000
 PP9  HBA1  CBA  CGA   107.93  3.000
 PP9  HBA2  CBA  CAA   109.23  3.000
 PP9  HBA1  CBA  CAA   110.59  3.000
 PP9  CGA   CBA  CAA   114.39  3.000
 PP9  O2A   CGA  O1A   123.07  3.000
 PP9  O2A   CGA  CBA   112.46  3.000
 PP9  O1A   CGA  CBA   124.46  3.000
 PP9  H2A   O2A  CGA   110.04  3.000
 PP9  C4B   NB   C1B   106.00  3.000
 PP9  C2B   C1B  NB    111.46  3.000
 PP9  C2B   C1B  CHB   122.84  3.000
 PP9  NB    C1B  CHB   125.70  3.000
 PP9  CMB   C2B  C3B   128.74  3.000
 PP9  CMB   C2B  C1B   125.42  3.000
 PP9  C3B   C2B  C1B   105.82  3.000
 PP9  CAB   C3B  C4B   128.25  3.000
 PP9  CAB   C3B  C2B   126.10  3.000
 PP9  C4B   C3B  C2B   105.65  3.000
 PP9  C3B   C4B  NB    111.04  3.000
 PP9  C3B   C4B  CHC   124.02  3.000
 PP9  NB    C4B  CHC   124.85  3.000
 PP9  HMB3  CMB  HMB2  107.01  3.000
 PP9  HMB3  CMB  HMB1  107.22  3.000
 PP9  HMB2  CMB  HMB1  107.60  3.000
 PP9  HMB3  CMB  C2B   111.49  3.000
 PP9  HMB2  CMB  C2B   111.52  3.000
 PP9  HMB1  CMB  C2B   111.73  3.000
 PP9  HAB   CAB  CBB   117.76  3.000
 PP9  HAB   CAB  C3B   115.62  3.000
 PP9  CBB   CAB  C3B   126.57  3.000
 PP9  HBB2  CBB  HBB1  116.49  3.000
 PP9  HBB2  CBB  CAB   120.67  3.000
 PP9  HBB1  CBB  CAB   122.82  3.000
 PP9  HNC   NC   C4C   124.48  3.000
 PP9  HNC   NC   C1C   124.72  3.000
 PP9  C4C   NC   C1C   110.79  3.000
 PP9  C2C   C1C  NC    107.36  3.000
 PP9  C2C   C1C  CHC   126.78  3.000
 PP9  NC    C1C  CHC   125.85  3.000
 PP9  CMC   C2C  C3C   127.95  3.000
 PP9  CMC   C2C  C1C   124.75  3.000
 PP9  C3C   C2C  C1C   107.28  3.000
 PP9  CAC   C3C  C4C   123.40  3.000
 PP9  CAC   C3C  C2C   129.15  3.000
 PP9  C4C   C3C  C2C   107.44  3.000
 PP9  C3C   C4C  NC    107.12  3.000
 PP9  C3C   C4C  CHD   127.39  3.000
 PP9  NC    C4C  CHD   125.48  3.000
 PP9  HMC3  CMC  HMC2  107.31  3.000
 PP9  HMC3  CMC  HMC1  107.47  3.000
 PP9  HMC2  CMC  HMC1  107.20  3.000
 PP9  HMC3  CMC  C2C   111.83  3.000
 PP9  HMC2  CMC  C2C   111.75  3.000
 PP9  HMC1  CMC  C2C   111.05  3.000
 PP9  HAC   CAC  CBC   117.75  3.000
 PP9  HAC   CAC  C3C   115.97  3.000
 PP9  CBC   CAC  C3C   126.27  3.000
 PP9  HBC2  CBC  HBC1  116.47  3.000
 PP9  HBC2  CBC  CAC   120.39  3.000
 PP9  HBC1  CBC  CAC   123.13  3.000
 PP9  C4D   ND   C1D   105.64  3.000
 PP9  C2D   C1D  ND    111.43  3.000
 PP9  C2D   C1D  CHD   122.97  3.000
 PP9  ND    C1D  CHD   125.60  3.000
 PP9  CMD   C2D  C3D   129.02  3.000
 PP9  CMD   C2D  C1D   125.31  3.000
 PP9  C3D   C2D  C1D   105.68  3.000
 PP9  CAD   C3D  C4D   125.38  3.000
 PP9  CAD   C3D  C2D   128.72  3.000
 PP9  C4D   C3D  C2D   105.87  3.000
 PP9  C3D   C4D  ND    111.39  3.000
 PP9  C3D   C4D  CHA   123.38  3.000
 PP9  ND    C4D  CHA   125.24  3.000
 PP9  HMD3  CMD  HMD2  107.04  3.000
 PP9  HMD3  CMD  HMD1  107.56  3.000
 PP9  HMD2  CMD  HMD1  107.34  3.000
 PP9  HMD3  CMD  C2D   111.59  3.000
 PP9  HMD2  CMD  C2D   111.49  3.000
 PP9  HMD1  CMD  C2D   111.57  3.000
 PP9  HAD2  CAD  HAD1  105.96  3.000
 PP9  HAD2  CAD  CBD   110.21  3.000
 PP9  HAD1  CAD  CBD   109.22  3.000
 PP9  HAD2  CAD  C3D   110.11  3.000
 PP9  HAD1  CAD  C3D   109.84  3.000
 PP9  CBD   CAD  C3D   111.35  3.000
 PP9  HBD2  CBD  HBD1  107.11  3.000
 PP9  HBD2  CBD  CGD   108.38  3.000
 PP9  HBD1  CBD  CGD   108.30  3.000
 PP9  HBD2  CBD  CAD   110.00  3.000
 PP9  HBD1  CBD  CAD   109.67  3.000
 PP9  CGD   CBD  CAD   113.18  3.000
 PP9  O2D   CGD  O1D   123.05  3.000
 PP9  O2D   CGD  CBD   112.00  3.000
 PP9  O1D   CGD  CBD   124.95  3.000
 PP9  H2D   O2D  CGD   110.07  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
 PP9  CONST_01  C4A   NA   C1A  CHA   180.00   0.0  0
 PP9  CONST_02  C3A   C2A  C1A  CHA   180.00   0.0  0
 PP9  CONST_03  C1D   ND   C4D  CHA   180.00   0.0  0
 PP9  CONST_04  C1A   NA   C4A  CHB   180.00   0.0  0
 PP9  CONST_05  C2A   C3A  C4A  CHB   180.00   0.0  0
 PP9  CONST_06  C4B   NB   C1B  CHB   180.00   0.0  0
 PP9  CONST_07  C1B   NB   C4B  CHC   180.00   0.0  0
 PP9  CONST_08  C4C   NC   C1C  CHC   180.00   0.0  0
 PP9  CONST_09  C3C   C2C  C1C  CHC   180.00   0.0  0
 PP9  CONST_10  C1C   NC   C4C  CHD   180.00   0.0  0
 PP9  CONST_11  C2C   C3C  C4C  CHD   180.00   0.0  0
 PP9  CONST_12  C4D   ND   C1D  CHD   180.00   0.0  0
 PP9  CONST_13  C4D   CHA  C1A  NA      0.00   0.0  0
 PP9  CONST_14  C3A   C2A  C1A  NA      0.00   0.0  0
 PP9  CONST_15  C1B   CHB  C4A  NA      0.00   0.0  0
 PP9  CONST_16  C2A   C3A  C4A  NA      0.00   0.0  0
 PP9  CONST_17  ND    C4D  CHA  C1A     0.00   0.0  0
 PP9  CONST_18  C3A   C4A  NA   C1A     0.00   0.0  0
 PP9  CONST_19  C4A   C3A  C2A  C1A     0.00   0.0  0
 PP9  CONST_20  C4D   CHA  C1A  C2A   180.00   0.0  0
 PP9  CONST_21  C4A   NA   C1A  C2A     0.00   0.0  0
 PP9  CONST_22  C1B   CHB  C4A  C3A   180.00   0.0  0
 PP9  CONST_23  NB    C1B  CHB  C4A     0.00   0.0  0
 PP9  CONST_24  C1C   CHC  C4B  NB      0.00   0.0  0
 PP9  CONST_25  NC    C1C  CHC  C4B     0.00   0.0  0
 PP9  CONST_26  C2C   C1C  CHC  C4B   180.00   0.0  0
 PP9  CONST_27  C3C   C2C  C1C  NC      0.00   0.0  0
 PP9  CONST_28  C1D   CHD  C4C  NC      0.00   0.0  0
 PP9  CONST_29  C2C   C3C  C4C  NC      0.00   0.0  0
 PP9  CONST_30  C3C   C4C  NC   C1C     0.00   0.0  0
 PP9  CONST_31  C4C   C3C  C2C  C1C     0.00   0.0  0
 PP9  CONST_32  C4C   NC   C1C  C2C     0.00   0.0  0
 PP9  CONST_33  C1D   CHD  C4C  C3C   180.00   0.0  0
 PP9  CONST_34  ND    C1D  CHD  C4C     0.00   0.0  0
 PP9  CONST_35  CAA   C2A  C1A  CHA     0.00   0.0  0
 PP9  CONST_36  CMA   C3A  C4A  CHB     0.00   0.0  0
 PP9  CONST_37  CMC   C2C  C1C  CHC     0.00   0.0  0
 PP9  CONST_38  CAC   C3C  C4C  CHD     0.00   0.0  0
 PP9  CONST_39  CAA   C2A  C1A  NA    180.00   0.0  0
 PP9  CONST_40  CMA   C3A  C4A  NA    180.00   0.0  0
 PP9  CONST_41  CMA   C3A  C2A  C1A   180.00   0.0  0
 PP9  CONST_42  CAA   C2A  C3A  C4A   180.00   0.0  0
 PP9  CONST_43  CMC   C2C  C1C  NC    180.00   0.0  0
 PP9  CONST_44  CAC   C3C  C4C  NC    180.00   0.0  0
 PP9  CONST_45  CAC   C3C  C2C  C1C   180.00   0.0  0
 PP9  CONST_46  CMC   C2C  C3C  C4C   180.00   0.0  0
 PP9  CONST_47  HNA   NA   C1A  CHA     0.00   0.0  0
 PP9  CONST_48  HNC   NC   C1C  CHC     0.00   0.0  0
 PP9  CONST_49  HHA   CHA  C1A  NA    180.00   0.0  0
 PP9  CONST_50  HHB   CHB  C4A  NA    180.00   0.0  0
 PP9  CONST_51  HHC   CHC  C4B  NB    180.00   0.0  0
 PP9  CONST_52  HHD   CHD  C4C  NC    180.00   0.0  0
 PP9  CONST_53  H2A   O2A  CGA  CBA   180.00   0.0  0
 PP9  CONST_54  H2D   O2D  CGD  CBD   180.00   0.0  0
 PP9  Var_01    CBA   CAA  C2A  C1A    84.91  30.0  2
 PP9  Var_02    CBB   CAB  C3B  C2B   142.32  30.0  2
 PP9  Var_03    CBC   CAC  C3C  C2C   -26.79  30.0  2
 PP9  Var_04    CBD   CAD  C3D  C2D   -93.80  30.0  3
 PP9  Var_05    HMA1  CMA  C3A  C2A  -177.03  30.0  2
 PP9  Var_06    HMB1  CMB  C2B  C1B  -176.19  30.0  3
 PP9  Var_07    HMC1  CMC  C2C  C1C   141.78  30.0  2
 PP9  Var_08    HMD1  CMD  C2D  C1D   176.83  30.0  3
 PP9  Var_09    CGA   CBA  CAA  C2A  -175.07  30.0  3
 PP9  Var_10    CGD   CBD  CAD  C3D  -177.17  30.0  3
 PP9  Var_11    HBB1  CBB  CAB  C3B    -1.03   0.0  2
 PP9  Var_12    HBC1  CBC  CAC  C3C    -2.00   0.0  2
 PP9  Var_13    O1A   CGA  CBA  CAA   134.31  30.0  3
 PP9  Var_14    O1D   CGD  CBD  CAD  -121.64  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
 PP9  plan-1  CHA   0.020
 PP9  plan-1  CHB   0.020
 PP9  plan-1  NA    0.020
 PP9  plan-1  C1A   0.020
 PP9  plan-1  C2A   0.020
 PP9  plan-1  C3A   0.020
 PP9  plan-1  C4A   0.020
 PP9  plan-1  CMA   0.020
 PP9  plan-1  CAA   0.020
 PP9  plan-1  HNA   0.020
 PP9  plan-2  CHB   0.020
 PP9  plan-2  CHC   0.020
 PP9  plan-2  NB    0.020
 PP9  plan-2  C1B   0.020
 PP9  plan-2  C2B   0.020
 PP9  plan-2  C3B   0.020
 PP9  plan-2  C4B   0.020
 PP9  plan-2  CMB   0.020
 PP9  plan-2  CAB   0.020
 PP9  plan-3  CHC   0.020
 PP9  plan-3  CHD   0.020
 PP9  plan-3  NC    0.020
 PP9  plan-3  C1C   0.020
 PP9  plan-3  C2C   0.020
 PP9  plan-3  C3C   0.020
 PP9  plan-3  C4C   0.020
 PP9  plan-3  CMC   0.020
 PP9  plan-3  CAC   0.020
 PP9  plan-3  HNC   0.020
 PP9  plan-4  CHA   0.020
 PP9  plan-4  CHD   0.020
 PP9  plan-4  ND    0.020
 PP9  plan-4  C1D   0.020
 PP9  plan-4  C2D   0.020
 PP9  plan-4  C3D   0.020
 PP9  plan-4  C4D   0.020
 PP9  plan-4  CMD   0.020
 PP9  plan-4  CAD   0.020
 PP9  plan-5  CBA   0.020
 PP9  plan-5  CGA   0.020
 PP9  plan-5  O1A   0.020
 PP9  plan-5  O2A   0.020
 PP9  plan-5  H2A   0.020
 PP9  plan-6  CBD   0.020
 PP9  plan-6  CGD   0.020
 PP9  plan-6  O1D   0.020
 PP9  plan-6  O2D   0.020
 PP9  plan-6  H2D   0.020
 PP9  plan-7  C3B   0.020
 PP9  plan-7  CAB   0.020
 PP9  plan-7  CBB   0.020
 PP9  plan-7  HAB   0.020
 PP9  plan-7  HBB1  0.020
 PP9  plan-7  HBB2  0.020
 PP9  plan-8  C3C   0.020
 PP9  plan-8  CAC   0.020
 PP9  plan-8  CBC   0.020
 PP9  plan-8  HAC   0.020
 PP9  plan-8  HBC1  0.020
 PP9  plan-8  HBC2  0.020

