# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 19:23:10 2020
#   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  74  42  .  2021-08-19  2021-08-19  
;
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  C      0  -0.500  31.0142   0.0401  31.0885
 PP9  CHB   C  C      0  -0.500  35.8370   0.4340  30.9725
 PP9  CHC   C  C      0  -0.492  35.9579   0.0928  35.7670
 PP9  CHD   C  C      0  -0.497  31.1308  -0.3067  35.8757
 PP9  NA    N  N      0  -0.781  33.4369   0.2173  31.3381
 PP9  C1A   C  C      0   0.415  32.3014   0.1775  30.5955
 PP9  C2A   C  CR5    0   0.052  32.6854   0.2999  29.2207
 PP9  C3A   C  CR5    0  -0.031  34.0511   0.4160  29.1838
 PP9  C4A   C  C      0   0.428  34.5272   0.3600  30.5359
 PP9  CMA   C  CH3    0  -0.760  34.8894   0.5801  27.9630
 PP9  CAA   C  CH2    0  -0.538  31.7433   0.3518  28.0659
 PP9  CBA   C  CH2    0  -0.579  31.2807   1.7785  27.7746
 PP9  CGA   C  C      0   0.417  30.2844   1.9205  26.6090
 PP9  O1A   O  O      0  -0.627  29.9635   3.0897  26.3121
 PP9  O2A   O  OC    -1  -0.604  29.8754   0.8773  26.0637
 PP9  NB    N  N      0  -0.595  35.5096   0.2319  33.3792
 PP9  C1B   C  C      0   0.297  36.2928   0.3790  32.2899
 PP9  C2B   C  CR5    0   0.011  37.6971   0.4765  32.6514
 PP9  C3B   C  CR5    0   0.026  37.7324   0.3877  34.0134
 PP9  C4B   C  C      0   0.299  36.3445   0.2245  34.4355
 PP9  CMB   C  CH3    0  -0.774  38.8351   0.6133  31.7016
 PP9  CAB   C  C1     0  -0.275  38.8770   0.4171  34.9092
 PP9  CBB   C  C2     0  -0.543  40.0394   1.0335  34.6835
 PP9  NC    N  N      0  -0.781  33.5331  -0.0927  35.5205
 PP9  C1C   C  C      0   0.421  34.6734  -0.0561  36.2633
 PP9  C2C   C  CR5    0  -0.011  34.2920  -0.1911  37.6355
 PP9  C3C   C  CR5    0   0.022  32.9176  -0.3092  37.6699
 PP9  C4C   C  C      0   0.421  32.4446  -0.2364  36.3151
 PP9  CMC   C  CH3    0  -0.776  35.2369  -0.1725  38.7852
 PP9  CAC   C  C1     0  -0.278  32.0364  -0.4515  38.8174
 PP9  CBC   C  C2     0  -0.539  32.3598  -0.9587  40.0082
 PP9  ND    N  N      0  -0.602  31.4715  -0.0991  33.4730
 PP9  C1D   C  C      0   0.300  30.6851  -0.2409  34.5606
 PP9  C2D   C  CR5    0  -0.008  29.2754  -0.3232  34.1925
 PP9  C3D   C  CR5    0   0.068  29.2379  -0.2235  32.8409
 PP9  C4D   C  C      0   0.295  30.6302  -0.0876  32.4193
 PP9  CMD   C  CH3    0  -0.768  28.1451  -0.4953  35.1470
 PP9  CAD   C  CH2    0  -0.545  28.0575  -0.2905  31.9308
 PP9  CBD   C  CH2    0  -0.577  27.8217  -1.7001  31.3918
 PP9  CGD   C  C      0   0.415  26.6492  -1.8391  30.4032
 PP9  O1D   O  O      0  -0.629  26.4946  -2.9720  29.9013
 PP9  O2D   O  OC    -1  -0.605  25.9492  -0.8311  30.1863
 PP9  HHA   H  H      0   0.246  30.2289   0.0336  30.3443
 PP9  HHB   H  H      0   0.260  36.5857   0.5443  30.1995
 PP9  HHC   H  H      0   0.260  36.7438   0.1072  36.5095
 PP9  HHD   H  H      0   0.268  30.3756  -0.4229  36.6419
 PP9  HNA   H  H      0   0.439  33.4697   0.1523  32.3458
 PP9  HMA1  H  HCH3   0   0.253  35.9552   0.5668  28.1831
 PP9  HMA2  H  HCH3   0   0.254  34.6975  -0.2175  27.2438
 PP9  HMA3  H  HCH3   0   0.255  34.6727   1.5248  27.4619
 PP9  HAA1  H  HCH2   0   0.241  32.2324  -0.0635  27.1824
 PP9  HAA2  H  HCH2   0   0.234  30.8781  -0.2870  28.2551
 PP9  HBA1  H  HCH2   0   0.232  30.8225   2.2053  28.6739
 PP9  HBA2  H  HCH2   0   0.232  32.1495   2.4131  27.5696
 PP9  HMB1  H  HCH3   0   0.252  39.7210   0.0979  32.0747
 PP9  HMB2  H  HCH3   0   0.251  38.6024   0.1966  30.7224
 PP9  HMB3  H  HCH3   0   0.253  39.1147   1.6584  31.5488
 PP9  HAB   H  H      0   0.250  38.7652  -0.1105  35.8522
 PP9  HBB1  H  H      0   0.248  40.2317   1.6171  33.7934
 PP9  HBB2  H  H      0   0.248  40.8389   0.9840  35.4102
 PP9  HNC   H  H      0   0.441  33.4986  -0.0283  34.5123
 PP9  HMC1  H  HCH3   0   0.257  34.8189   0.3817  39.6262
 PP9  HMC2  H  HCH3   0   0.259  35.4584  -1.1804  39.1421
 PP9  HMC3  H  HCH3   0   0.259  36.1843   0.2955  38.5236
 PP9  HAC   H  H      0   0.257  31.0144  -0.1152  38.6750
 PP9  HBC1  H  H      0   0.254  33.3389  -1.3554  40.2372
 PP9  HBC2  H  H      0   0.253  31.6229  -1.0096  40.7980
 PP9  HMD1  H  HCH3   0   0.254  27.1848  -0.4670  34.6338
 PP9  HMD2  H  HCH3   0   0.247  28.2040  -1.4512  35.6720
 PP9  HMD3  H  HCH3   0   0.245  28.1342   0.2864  35.9089
 PP9  HAD1  H  HCH2   0   0.239  27.1668   0.0509  32.4610
 PP9  HAD2  H  HCH2   0   0.229  28.1850   0.4058  31.0979
 PP9  HBD1  H  HCH2   0   0.226  28.7312  -2.0730  30.9093
 PP9  HBD2  H  HCH2   0   0.232  27.6473  -2.3848  32.2296

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  1.395  0.020  1.395
 PP9  CHB  HHB   single    0.930  0.020  1.080
 PP9  CHC  C4B   aromatic  1.393  0.020  1.393
 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  1.433  0.020  1.433
 PP9  C2A  C3A   aromatic  1.371  0.020  1.371
 PP9  C2A  CAA   single    1.491  0.020  1.491
 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    1.528  0.020  1.528
 PP9  CAA  HAA1  single    0.970  0.020  1.090
 PP9  CAA  HAA2  single    0.970  0.020  1.090
 PP9  CBA  CGA   single    1.540  0.020  1.540
 PP9  CBA  HBA1  single    0.970  0.020  1.090
 PP9  CBA  HBA2  single    0.970  0.020  1.090
 PP9  CGA  O1A   deloc     1.248  0.020  1.248
 PP9  CGA  O2A   deloc     1.246  0.020  1.246
 PP9  NB   C1B   aromatic  1.350  0.020  1.350
 PP9  NB   C4B   aromatic  1.346  0.020  1.346
 PP9  C1B  C2B   single    1.453  0.020  1.453
 PP9  C2B  C3B   double    1.365  0.020  1.365
 PP9  C2B  CMB   single    1.489  0.020  1.489
 PP9  C3B  C4B   single    1.460  0.020  1.460
 PP9  C3B  CAB   single    1.454  0.020  1.454
 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    1.335  0.020  1.335
 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  1.350  0.020  1.350
 PP9  ND   C4D   aromatic  1.348  0.020  1.348
 PP9  C1D  C2D   single    1.459  0.020  1.459
 PP9  C2D  C3D   double    1.356  0.020  1.356
 PP9  C2D  CMD   single    1.489  0.020  1.489
 PP9  C3D  C4D   single    1.461  0.020  1.461
 PP9  C3D  CAD   single    1.492  0.020  1.492
 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    1.527  0.020  1.527
 PP9  CAD  HAD1  single    0.970  0.020  1.090
 PP9  CAD  HAD2  single    0.970  0.020  1.090
 PP9  CBD  CGD   single    1.540  0.020  1.540
 PP9  CBD  HBD1  single    0.970  0.020  1.090
 PP9  CBD  HBD2  single    0.970  0.020  1.090
 PP9  CGD  O1D   deloc     1.249  0.020  1.249
 PP9  CGD  O2D   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
 PP9  HHA   CHA  C4D   117.20  3.000
 PP9  HHA   CHA  C1A   115.49  3.000
 PP9  C4D   CHA  C1A   127.31  3.000
 PP9  HHB   CHB  C1B   116.91  3.000
 PP9  HHB   CHB  C4A   115.82  3.000
 PP9  C1B   CHB  C4A   127.27  3.000
 PP9  HHC   CHC  C1C   115.43  3.000
 PP9  HHC   CHC  C4B   116.96  3.000
 PP9  C1C   CHC  C4B   127.60  3.000
 PP9  HHD   CHD  C1D   116.82  3.000
 PP9  HHD   CHD  C4C   116.24  3.000
 PP9  C1D   CHD  C4C   126.94  3.000
 PP9  HNA   NA   C4A   124.65  3.000
 PP9  HNA   NA   C1A   124.81  3.000
 PP9  C4A   NA   C1A   110.53  3.000
 PP9  C2A   C1A  NA    107.36  3.000
 PP9  C2A   C1A  CHA   126.80  3.000
 PP9  NA    C1A  CHA   125.84  3.000
 PP9  CAA   C2A  C3A   127.26  3.000
 PP9  CAA   C2A  C1A   125.23  3.000
 PP9  C3A   C2A  C1A   107.46  3.000
 PP9  CMA   C3A  C4A   126.14  3.000
 PP9  CMA   C3A  C2A   126.28  3.000
 PP9  C4A   C3A  C2A   107.57  3.000
 PP9  C3A   C4A  NA    107.08  3.000
 PP9  C3A   C4A  CHB   127.58  3.000
 PP9  NA    C4A  CHB   125.34  3.000
 PP9  HMA3  CMA  HMA2  107.17  3.000
 PP9  HMA3  CMA  HMA1  107.33  3.000
 PP9  HMA2  CMA  HMA1  107.26  3.000
 PP9  HMA3  CMA  C3A   111.10  3.000
 PP9  HMA2  CMA  C3A   111.14  3.000
 PP9  HMA1  CMA  C3A   112.58  3.000
 PP9  HAA2  CAA  HAA1  105.82  3.000
 PP9  HAA2  CAA  CBA   109.84  3.000
 PP9  HAA1  CAA  CBA   109.67  3.000
 PP9  HAA2  CAA  C2A   110.24  3.000
 PP9  HAA1  CAA  C2A   109.29  3.000
 PP9  CBA   CAA  C2A   111.80  3.000
 PP9  HBA2  CBA  HBA1  105.05  3.000
 PP9  HBA2  CBA  CGA   108.55  3.000
 PP9  HBA1  CBA  CGA   108.34  3.000
 PP9  HBA2  CBA  CAA   109.67  3.000
 PP9  HBA1  CBA  CAA   109.50  3.000
 PP9  CGA   CBA  CAA   115.23  3.000
 PP9  O2A   CGA  O1A   126.56  3.000
 PP9  O2A   CGA  CBA   117.80  3.000
 PP9  O1A   CGA  CBA   115.64  3.000
 PP9  C4B   NB   C1B   105.90  3.000
 PP9  C2B   C1B  NB    111.55  3.000
 PP9  C2B   C1B  CHB   123.22  3.000
 PP9  NB    C1B  CHB   125.23  3.000
 PP9  CMB   C2B  C3B   128.51  3.000
 PP9  CMB   C2B  C1B   125.89  3.000
 PP9  C3B   C2B  C1B   105.59  3.000
 PP9  CAB   C3B  C4B   124.94  3.000
 PP9  CAB   C3B  C2B   129.32  3.000
 PP9  C4B   C3B  C2B   105.73  3.000
 PP9  C3B   C4B  NB    111.23  3.000
 PP9  C3B   C4B  CHC   123.43  3.000
 PP9  NB    C4B  CHC   125.34  3.000
 PP9  HMB3  CMB  HMB2  107.15  3.000
 PP9  HMB3  CMB  HMB1  106.98  3.000
 PP9  HMB2  CMB  HMB1  107.47  3.000
 PP9  HMB3  CMB  C2B   111.89  3.000
 PP9  HMB2  CMB  C2B   112.03  3.000
 PP9  HMB1  CMB  C2B   111.05  3.000
 PP9  HAB   CAB  CBB   117.43  3.000
 PP9  HAB   CAB  C3B   116.36  3.000
 PP9  CBB   CAB  C3B   126.21  3.000
 PP9  HBB2  CBB  HBB1  116.50  3.000
 PP9  HBB2  CBB  CAB   120.60  3.000
 PP9  HBB1  CBB  CAB   122.89  3.000
 PP9  HNC   NC   C4C   124.34  3.000
 PP9  HNC   NC   C1C   124.82  3.000
 PP9  C4C   NC   C1C   110.84  3.000
 PP9  C2C   C1C  NC    107.31  3.000
 PP9  C2C   C1C  CHC   126.95  3.000
 PP9  NC    C1C  CHC   125.74  3.000
 PP9  CMC   C2C  C3C   127.89  3.000
 PP9  CMC   C2C  C1C   124.79  3.000
 PP9  C3C   C2C  C1C   107.31  3.000
 PP9  CAC   C3C  C4C   123.34  3.000
 PP9  CAC   C3C  C2C   129.18  3.000
 PP9  C4C   C3C  C2C   107.46  3.000
 PP9  C3C   C4C  NC    107.08  3.000
 PP9  C3C   C4C  CHD   127.44  3.000
 PP9  NC    C4C  CHD   125.47  3.000
 PP9  HMC3  CMC  HMC2  107.39  3.000
 PP9  HMC3  CMC  HMC1  107.48  3.000
 PP9  HMC2  CMC  HMC1  107.14  3.000
 PP9  HMC3  CMC  C2C   111.86  3.000
 PP9  HMC2  CMC  C2C   111.70  3.000
 PP9  HMC1  CMC  C2C   111.03  3.000
 PP9  HAC   CAC  CBC   117.60  3.000
 PP9  HAC   CAC  C3C   115.90  3.000
 PP9  CBC   CAC  C3C   126.50  3.000
 PP9  HBC2  CBC  HBC1  116.44  3.000
 PP9  HBC2  CBC  CAC   120.30  3.000
 PP9  HBC1  CBC  CAC   123.24  3.000
 PP9  C4D   ND   C1D   105.49  3.000
 PP9  C2D   C1D  ND    111.44  3.000
 PP9  C2D   C1D  CHD   123.07  3.000
 PP9  ND    C1D  CHD   125.49  3.000
 PP9  CMD   C2D  C3D   128.78  3.000
 PP9  CMD   C2D  C1D   125.31  3.000
 PP9  C3D   C2D  C1D   105.91  3.000
 PP9  CAD   C3D  C4D   125.59  3.000
 PP9  CAD   C3D  C2D   128.81  3.000
 PP9  C4D   C3D  C2D   105.55  3.000
 PP9  C3D   C4D  ND    111.61  3.000
 PP9  C3D   C4D  CHA   123.21  3.000
 PP9  ND    C4D  CHA   125.18  3.000
 PP9  HMD3  CMD  HMD2  106.97  3.000
 PP9  HMD3  CMD  HMD1  107.54  3.000
 PP9  HMD2  CMD  HMD1  107.27  3.000
 PP9  HMD3  CMD  C2D   111.84  3.000
 PP9  HMD2  CMD  C2D   111.61  3.000
 PP9  HMD1  CMD  C2D   111.35  3.000
 PP9  HAD2  CAD  HAD1  105.44  3.000
 PP9  HAD2  CAD  CBD   109.69  3.000
 PP9  HAD1  CAD  CBD   109.52  3.000
 PP9  HAD2  CAD  C3D   110.12  3.000
 PP9  HAD1  CAD  C3D   109.59  3.000
 PP9  CBD   CAD  C3D   112.26  3.000
 PP9  HBD2  CBD  HBD1  104.85  3.000
 PP9  HBD2  CBD  CGD   108.25  3.000
 PP9  HBD1  CBD  CGD   108.59  3.000
 PP9  HBD2  CBD  CAD   109.35  3.000
 PP9  HBD1  CBD  CAD   109.97  3.000
 PP9  CGD   CBD  CAD   115.31  3.000
 PP9  O2D   CGD  O1D   126.47  3.000
 PP9  O2D   CGD  CBD   117.80  3.000
 PP9  O1D   CGD  CBD   115.73  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  Var_01    CBA   CAA  C2A  C1A    87.53  30.0  2
 PP9  Var_02    CBB   CAB  C3B  C2B    28.10  30.0  2
 PP9  Var_03    CBC   CAC  C3C  C2C   -25.49  30.0  2
 PP9  Var_04    CBD   CAD  C3D  C2D   -94.03  30.0  3
 PP9  Var_05    HMA1  CMA  C3A  C2A  -175.20  30.0  2
 PP9  Var_06    HMB1  CMB  C2B  C1B  -146.10  30.0  3
 PP9  Var_07    HMC1  CMC  C2C  C1C   140.23  30.0  2
 PP9  Var_08    HMD1  CMD  C2D  C1D   176.51  30.0  3
 PP9  Var_09    CGA   CBA  CAA  C2A  -179.01  30.0  3
 PP9  Var_10    CGD   CBD  CAD  C3D  -177.88  30.0  3
 PP9  Var_11    HBB1  CBB  CAB  C3B     2.16   0.0  2
 PP9  Var_12    HBC1  CBC  CAC  C3C    -1.89   0.0  2
 PP9  Var_13    O1A   CGA  CBA  CAA  -175.85  30.0  3
 PP9  Var_14    O1D   CGD  CBD  CAD   176.23  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-6  CBD   0.020
 PP9  plan-6  CGD   0.020
 PP9  plan-6  O1D   0.020
 PP9  plan-6  O2D   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

