# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 09:38:40 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2[nH]c1cc3nc(cc4[nH]c(cc5cc(C)c(c2)n5)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
#
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
 DE9  DE9  '3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid'  ligand  68  38  .  2022-07-24  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DE9
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
 DE9  CHA  C  C1    0  -0.499   1.6172   0.0135  -0.0131
 DE9  CHB  C  C1    0  -0.486  -1.8656  -3.2428   0.5752
 DE9  CHC  C  C1    0  -0.485  -5.2123   0.2133  -0.0470
 DE9  CHD  C  C1    0  -0.494  -1.7191   3.4651  -0.6415
 DE9  NA   N  N     0  -0.599  -0.3946  -1.3320   0.2306
 DE9  C1A  C  CR5   0   0.297   0.9440  -1.1863   0.2113
 DE9  C2A  C  CR5   0   0.059   1.6207  -2.4548   0.4592
 DE9  C3A  C  CR5   0  -0.001   0.6357  -3.3734   0.6219
 DE9  C4A  C  CR5   0   0.297  -0.6160  -2.6417   0.4740
 DE9  CMA  C  CH3   0  -0.766   0.7553  -4.8342   0.8847
 DE9  CAA  C  CH2   0  -0.562   3.0976  -2.6711   0.4766
 DE9  CBA  C  CH2   0  -0.576   3.6536  -2.8619  -0.9318
 DE9  CGA  C  C     0   0.553   5.1432  -3.0682  -0.9597
 DE9  O1A  O  O     0  -0.443   5.8474  -3.1742   0.0133
 DE9  O2A  O  OH1   0  -0.596   5.6087  -3.1282  -2.2031
 DE9  NB   N  NR15  0  -0.766  -3.3143  -1.3049   0.2220
 DE9  C1B  C  CR5   0   0.401  -3.1019  -2.6268   0.4596
 DE9  C2B  C  CR5   0   0.043  -4.3887  -3.2498   0.5722
 DE9  C3B  C  CR15  0  -0.364  -5.3224  -2.2660   0.3971
 DE9  C4B  C  CR5   0   0.432  -4.6446  -1.0329   0.1753
 DE9  CMB  C  CH3   0  -0.754  -4.6193  -4.6987   0.8259
 DE9  NC   N  N     0  -0.593  -3.1929   1.5532  -0.2906
 DE9  C1C  C  CR5   0   0.278  -4.5367   1.4088  -0.2619
 DE9  C2C  C  CR5   0   0.068  -5.2129   2.6820  -0.4886
 DE9  C3C  C  CR15  0  -0.364  -4.2189   3.5854  -0.6522
 DE9  C4C  C  CR5   0   0.328  -2.9712   2.8603  -0.5261
 DE9  CMC  C  CH3   0  -0.758  -6.6861   2.8953  -0.5236
 DE9  ND   N  NR15  0  -0.779  -0.2733   1.5280  -0.2965
 DE9  C1D  C  CR5   0   0.414  -0.4858   2.8492  -0.5369
 DE9  C2D  C  CR5   0  -0.016   0.8025   3.4705  -0.6525
 DE9  C3D  C  CR5   0   0.042   1.7477   2.4938  -0.4775
 DE9  C4D  C  CR5   0   0.421   1.0561   1.2571  -0.2471
 DE9  CMD  C  CH3   0  -0.761   1.0157   4.9235  -0.8969
 DE9  CAD  C  CH2   0  -0.561   3.2318   2.6511  -0.4659
 DE9  CBD  C  CH2   0  -0.576   3.7549   2.8610   0.9526
 DE9  CGD  C  C     0   0.555   5.2517   2.9905   1.0198
 DE9  O1D  O  OH1   0  -0.595   5.6768   3.1267   2.2712
 DE9  O2D  O  O     0  -0.443   5.9928   2.9746   0.0690
 DE9  H1   H  H     0   0.239   2.6991  -0.0211  -0.0031
 DE9  H2   H  H     0   0.272  -1.8883  -4.3090   0.7627
 DE9  H3   H  H     0   0.272  -6.2947   0.2417  -0.0520
 DE9  H4   H  H     0   0.271  -1.7083   4.5313  -0.8300
 DE9  H5   H  HCH3  0   0.247   0.1667  -5.1396   1.7516
 DE9  H6   H  HCH3  0   0.251   0.4018  -5.4230   0.0357
 DE9  H7   H  HCH3  0   0.254   1.7886  -5.1211   1.0738
 DE9  H8   H  HCH2  0   0.253   3.6005  -1.8316   0.9628
 DE9  H9   H  HCH2  0   0.266   3.3329  -3.5479   1.0819
 DE9  H10  H  HCH2  0   0.292   3.1814  -3.7249  -1.4116
 DE9  H11  H  HCH2  0   0.282   3.4104  -2.0079  -1.5700
 DE9  H12  H  HOH1  0   0.479   6.5672  -3.2688  -2.1919
 DE9  H13  H  HNR5  0   0.440  -2.5836  -0.6175   0.1016
 DE9  H14  H  HCR5  0   0.268  -6.3962  -2.3776   0.4200
 DE9  H15  H  HCH3  0   0.251  -4.0936  -5.0383   1.7195
 DE9  H16  H  HCH3  0   0.259  -5.6794  -4.9030   0.9628
 DE9  H17  H  HCH3  0   0.254  -4.2655  -5.3091  -0.0068
 DE9  H18  H  HCR5  0   0.252  -4.3132   4.6455  -0.8400
 DE9  H19  H  HCH3  0   0.248  -7.1512   2.6468   0.4324
 DE9  H20  H  HCH3  0   0.256  -6.9240   3.9331  -0.7503
 DE9  H21  H  HCH3  0   0.247  -7.1638   2.2710  -1.2809
 DE9  H22  H  HNR5  0   0.440  -1.0030   0.8401  -0.1737
 DE9  H23  H  HCH3  0   0.254   0.4123   5.2841  -1.7307
 DE9  H24  H  HCH3  0   0.258   0.7440   5.5152  -0.0209
 DE9  H25  H  HCH3  0   0.256   2.0572   5.1394  -1.1271
 DE9  H26  H  HCH2  0   0.258   3.7071   1.7751  -0.9125
 DE9  H27  H  HCH2  0   0.270   3.5175   3.4973  -1.0922
 DE9  H28  H  HCH2  0   0.293   3.3114   3.7584   1.3946
 DE9  H29  H  HCH2  0   0.287   3.4518   2.0362   1.6038
 DE9  H30  H  HOH1  0   0.480   6.6425   3.2039   2.2874

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
 DE9  O2D  CGD  double    1.206  0.020  1.206
 DE9  CGD  O1D  single    1.329  0.020  1.329
 DE9  CGD  CBD  single    1.504  0.020  1.504
 DE9  O1A  CGA  double    1.206  0.020  1.206
 DE9  CBD  CAD  single    1.526  0.020  1.526
 DE9  O2A  CGA  single    1.329  0.020  1.329
 DE9  CGA  CBA  single    1.504  0.020  1.504
 DE9  CMD  C2D  single    1.489  0.020  1.489
 DE9  CAD  C3D  single    1.492  0.020  1.492
 DE9  CBA  CAA  single    1.526  0.020  1.526
 DE9  C2D  C3D  aromatic  1.370  0.020  1.370
 DE9  C2D  C1D  aromatic  1.435  0.020  1.435
 DE9  C3D  C4D  aromatic  1.436  0.020  1.436
 DE9  C1D  CHD  aromatic  1.383  0.020  1.383
 DE9  C1D  ND   aromatic  1.360  0.020  1.360
 DE9  C4D  CHA  aromatic  1.384  0.020  1.384
 DE9  C4D  ND   aromatic  1.358  0.020  1.358
 DE9  CHD  C4C  aromatic  1.395  0.020  1.395
 DE9  C3C  C4C  aromatic  1.449  0.020  1.449
 DE9  C3C  C2C  aromatic  1.353  0.020  1.353
 DE9  CHA  C1A  aromatic  1.394  0.020  1.394
 DE9  CAA  C2A  single    1.493  0.020  1.493
 DE9  C4C  NC   aromatic  1.347  0.020  1.347
 DE9  CMC  C2C  single    1.489  0.020  1.489
 DE9  C2C  C1C  aromatic  1.459  0.020  1.459
 DE9  C1A  C2A  aromatic  1.459  0.020  1.459
 DE9  C1A  NA   aromatic  1.347  0.020  1.347
 DE9  C2A  C3A  aromatic  1.357  0.020  1.357
 DE9  NC   C1C  aromatic  1.352  0.020  1.352
 DE9  C1C  CHC  aromatic  1.390  0.020  1.390
 DE9  NA   C4A  aromatic  1.350  0.020  1.350
 DE9  C3A  CMA  single    1.489  0.020  1.489
 DE9  C3A  C4A  aromatic  1.457  0.020  1.457
 DE9  C4A  CHB  aromatic  1.390  0.020  1.390
 DE9  CHC  C4B  aromatic  1.387  0.020  1.387
 DE9  NB   C4B  aromatic  1.359  0.020  1.359
 DE9  NB   C1B  aromatic  1.360  0.020  1.360
 DE9  C4B  C3B  aromatic  1.424  0.020  1.424
 DE9  CHB  C1B  aromatic  1.386  0.020  1.386
 DE9  C1B  C2B  aromatic  1.434  0.020  1.434
 DE9  C3B  C2B  aromatic  1.368  0.020  1.368
 DE9  C2B  CMB  single    1.489  0.020  1.489
 DE9  CHA  H1   single    0.930  0.020  1.080
 DE9  CHB  H2   single    0.930  0.020  1.080
 DE9  CHC  H3   single    0.930  0.020  1.080
 DE9  CHD  H4   single    0.930  0.020  1.080
 DE9  CMA  H5   single    0.970  0.020  1.090
 DE9  CMA  H6   single    0.970  0.020  1.090
 DE9  CMA  H7   single    0.970  0.020  1.090
 DE9  CAA  H8   single    0.970  0.020  1.090
 DE9  CAA  H9   single    0.970  0.020  1.090
 DE9  CBA  H10  single    0.970  0.020  1.090
 DE9  CBA  H11  single    0.970  0.020  1.090
 DE9  O2A  H12  single    0.850  0.020  0.980
 DE9  NB   H13  single    0.860  0.020  1.020
 DE9  C3B  H14  single    0.930  0.020  1.080
 DE9  CMB  H15  single    0.970  0.020  1.090
 DE9  CMB  H16  single    0.970  0.020  1.090
 DE9  CMB  H17  single    0.970  0.020  1.090
 DE9  C3C  H18  single    0.930  0.020  1.080
 DE9  CMC  H19  single    0.970  0.020  1.090
 DE9  CMC  H20  single    0.970  0.020  1.090
 DE9  CMC  H21  single    0.970  0.020  1.090
 DE9  ND   H22  single    0.860  0.020  1.020
 DE9  CMD  H23  single    0.970  0.020  1.090
 DE9  CMD  H24  single    0.970  0.020  1.090
 DE9  CMD  H25  single    0.970  0.020  1.090
 DE9  CAD  H26  single    0.970  0.020  1.090
 DE9  CAD  H27  single    0.970  0.020  1.090
 DE9  CBD  H28  single    0.970  0.020  1.090
 DE9  CBD  H29  single    0.970  0.020  1.090
 DE9  O1D  H30  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
 DE9  H1   CHA  C4D  115.81  3.000
 DE9  H1   CHA  C1A  116.98  3.000
 DE9  C4D  CHA  C1A  127.21  3.000
 DE9  H2   CHB  C1B  115.68  3.000
 DE9  H2   CHB  C4A  117.21  3.000
 DE9  C1B  CHB  C4A  127.12  3.000
 DE9  H3   CHC  C1C  117.55  3.000
 DE9  H3   CHC  C4B  115.68  3.000
 DE9  C1C  CHC  C4B  126.77  3.000
 DE9  H4   CHD  C1D  116.29  3.000
 DE9  H4   CHD  C4C  116.76  3.000
 DE9  C1D  CHD  C4C  126.95  3.000
 DE9  C4A  NA   C1A  105.69  3.000
 DE9  C2A  C1A  NA   111.38  3.000
 DE9  NA   C1A  CHA  125.13  3.000
 DE9  C2A  C1A  CHA  123.48  3.000
 DE9  CAA  C2A  C3A  128.23  3.000
 DE9  C3A  C2A  C1A  105.80  3.000
 DE9  CAA  C2A  C1A  125.94  3.000
 DE9  CMA  C3A  C4A  125.41  3.000
 DE9  C4A  C3A  C2A  105.75  3.000
 DE9  CMA  C3A  C2A  128.84  3.000
 DE9  C3A  C4A  NA   111.37  3.000
 DE9  C3A  C4A  CHB  123.19  3.000
 DE9  NA   C4A  CHB  125.44  3.000
 DE9  H7   CMA  H6   107.46  3.000
 DE9  H7   CMA  H5   107.47  3.000
 DE9  H6   CMA  H5   106.98  3.000
 DE9  H7   CMA  C3A  111.43  3.000
 DE9  H6   CMA  C3A  111.45  3.000
 DE9  H5   CMA  C3A  111.80  3.000
 DE9  H9   CAA  H8   105.74  3.000
 DE9  H9   CAA  CBA  109.45  3.000
 DE9  H8   CAA  CBA  109.82  3.000
 DE9  H9   CAA  C2A  109.65  3.000
 DE9  H8   CAA  C2A  110.44  3.000
 DE9  CBA  CAA  C2A  111.58  3.000
 DE9  H11  CBA  H10  105.31  3.000
 DE9  H11  CBA  CGA  108.46  3.000
 DE9  H10  CBA  CGA  108.12  3.000
 DE9  H11  CBA  CAA  111.10  3.000
 DE9  H10  CBA  CAA  110.24  3.000
 DE9  CGA  CBA  CAA  113.27  3.000
 DE9  O2A  CGA  O1A  123.12  3.000
 DE9  O2A  CGA  CBA  111.74  3.000
 DE9  O1A  CGA  CBA  125.14  3.000
 DE9  H12  O2A  CGA  110.02  3.000
 DE9  H13  NB   C4B  124.60  3.000
 DE9  H13  NB   C1B  124.69  3.000
 DE9  C4B  NB   C1B  110.71  3.000
 DE9  C2B  C1B  NB   107.21  3.000
 DE9  C2B  C1B  CHB  126.92  3.000
 DE9  NB   C1B  CHB  125.87  3.000
 DE9  CMB  C2B  C3B  128.03  3.000
 DE9  CMB  C2B  C1B  125.10  3.000
 DE9  C3B  C2B  C1B  106.86  3.000
 DE9  H14  C3B  C4B  124.47  3.000
 DE9  H14  C3B  C2B  127.00  3.000
 DE9  C4B  C3B  C2B  108.53  3.000
 DE9  C3B  C4B  NB   106.70  3.000
 DE9  C3B  C4B  CHC  127.43  3.000
 DE9  NB   C4B  CHC  125.87  3.000
 DE9  H17  CMB  H16  107.86  3.000
 DE9  H17  CMB  H15  107.14  3.000
 DE9  H16  CMB  H15  107.93  3.000
 DE9  H17  CMB  C2B  111.35  3.000
 DE9  H16  CMB  C2B  110.79  3.000
 DE9  H15  CMB  C2B  111.58  3.000
 DE9  C4C  NC   C1C  105.73  3.000
 DE9  C2C  C1C  NC   111.35  3.000
 DE9  NC   C1C  CHC  125.33  3.000
 DE9  C2C  C1C  CHC  123.32  3.000
 DE9  CMC  C2C  C3C  128.93  3.000
 DE9  CMC  C2C  C1C  125.95  3.000
 DE9  C3C  C2C  C1C  105.12  3.000
 DE9  H18  C3C  C4C  125.54  3.000
 DE9  H18  C3C  C2C  127.72  3.000
 DE9  C4C  C3C  C2C  106.74  3.000
 DE9  C3C  C4C  NC   111.06  3.000
 DE9  NC   C4C  CHD  125.67  3.000
 DE9  C3C  C4C  CHD  123.28  3.000
 DE9  H21  CMC  H20  107.77  3.000
 DE9  H21  CMC  H19  106.91  3.000
 DE9  H20  CMC  H19  107.83  3.000
 DE9  H21  CMC  C2C  111.56  3.000
 DE9  H20  CMC  C2C  110.95  3.000
 DE9  H19  CMC  C2C  111.61  3.000
 DE9  H22  ND   C4D  124.54  3.000
 DE9  H22  ND   C1D  124.77  3.000
 DE9  C4D  ND   C1D  110.69  3.000
 DE9  C2D  C1D  ND   107.14  3.000
 DE9  ND   C1D  CHD  125.85  3.000
 DE9  C2D  C1D  CHD  127.01  3.000
 DE9  CMD  C2D  C3D  128.15  3.000
 DE9  C3D  C2D  C1D  107.48  3.000
 DE9  CMD  C2D  C1D  124.36  3.000
 DE9  CAD  C3D  C4D  124.65  3.000
 DE9  C4D  C3D  C2D  107.59  3.000
 DE9  CAD  C3D  C2D  127.72  3.000
 DE9  C3D  C4D  ND   107.10  3.000
 DE9  ND   C4D  CHA  125.62  3.000
 DE9  C3D  C4D  CHA  127.28  3.000
 DE9  H25  CMD  H24  107.49  3.000
 DE9  H25  CMD  H23  107.59  3.000
 DE9  H24  CMD  H23  107.26  3.000
 DE9  H25  CMD  C2D  111.43  3.000
 DE9  H24  CMD  C2D  111.20  3.000
 DE9  H23  CMD  C2D  111.66  3.000
 DE9  H27  CAD  H26  105.87  3.000
 DE9  H27  CAD  CBD  109.70  3.000
 DE9  H26  CAD  CBD  109.95  3.000
 DE9  H27  CAD  C3D  109.74  3.000
 DE9  H26  CAD  C3D  110.19  3.000
 DE9  CBD  CAD  C3D  111.25  3.000
 DE9  H29  CBD  H28  105.40  3.000
 DE9  H29  CBD  CGD  108.31  3.000
 DE9  H28  CBD  CGD  108.34  3.000
 DE9  H29  CBD  CAD  110.77  3.000
 DE9  H28  CBD  CAD  110.45  3.000
 DE9  CGD  CBD  CAD  113.23  3.000
 DE9  O2D  CGD  O1D  123.19  3.000
 DE9  O1D  CGD  CBD  111.68  3.000
 DE9  O2D  CGD  CBD  125.13  3.000
 DE9  H30  O1D  CGD  110.05  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
 DE9  CONST_01  C2D  C3D  C4D  CHA  180.00   0.0  0
 DE9  CONST_02  C1D  ND   C4D  CHA  180.00   0.0  0
 DE9  CONST_03  C3A  C2A  C1A  CHA  180.00   0.0  0
 DE9  CONST_04  C4A  NA   C1A  CHA  180.00   0.0  0
 DE9  CONST_05  C1A  NA   C4A  CHB  180.00   0.0  0
 DE9  CONST_06  C2A  C3A  C4A  CHB  180.00   0.0  0
 DE9  CONST_07  C4B  NB   C1B  CHB  180.00   0.0  0
 DE9  CONST_08  C3B  C2B  C1B  CHB  180.00   0.0  0
 DE9  CONST_09  C3C  C2C  C1C  CHC  180.00   0.0  0
 DE9  CONST_10  C4C  NC   C1C  CHC  180.00   0.0  0
 DE9  CONST_11  C1B  NB   C4B  CHC  180.00   0.0  0
 DE9  CONST_12  C2B  C3B  C4B  CHC  180.00   0.0  0
 DE9  CONST_13  C3D  C2D  C1D  CHD  180.00   0.0  0
 DE9  CONST_14  C4D  ND   C1D  CHD  180.00   0.0  0
 DE9  CONST_15  C2C  C3C  C4C  CHD  180.00   0.0  0
 DE9  CONST_16  C1C  NC   C4C  CHD  180.00   0.0  0
 DE9  CONST_17  C4D  CHA  C1A  NA     0.00   0.0  0
 DE9  CONST_18  C3A  C2A  C1A  NA     0.00   0.0  0
 DE9  CONST_19  C2A  C3A  C4A  NA     0.00   0.0  0
 DE9  CONST_20  C1B  CHB  C4A  NA     0.00   0.0  0
 DE9  CONST_21  C3D  C4D  CHA  C1A  180.00   0.0  0
 DE9  CONST_22  ND   C4D  CHA  C1A    0.00   0.0  0
 DE9  CONST_23  C4A  C3A  C2A  C1A    0.00   0.0  0
 DE9  CONST_24  C3A  C4A  NA   C1A    0.00   0.0  0
 DE9  CONST_25  C4D  CHA  C1A  C2A  180.00   0.0  0
 DE9  CONST_26  C4A  NA   C1A  C2A    0.00   0.0  0
 DE9  CONST_27  C1B  CHB  C4A  C3A  180.00   0.0  0
 DE9  CONST_28  NB   C1B  CHB  C4A    0.00   0.0  0
 DE9  CONST_29  C2B  C1B  CHB  C4A  180.00   0.0  0
 DE9  CONST_30  C1C  CHC  C4B  NB     0.00   0.0  0
 DE9  CONST_31  C2B  C3B  C4B  NB     0.00   0.0  0
 DE9  CONST_32  C3B  C2B  C1B  NB     0.00   0.0  0
 DE9  CONST_33  C3B  C4B  NB   C1B    0.00   0.0  0
 DE9  CONST_34  C4B  C3B  C2B  C1B    0.00   0.0  0
 DE9  CONST_35  C4B  NB   C1B  C2B    0.00   0.0  0
 DE9  CONST_36  C1C  CHC  C4B  C3B  180.00   0.0  0
 DE9  CONST_37  C2C  C1C  CHC  C4B  180.00   0.0  0
 DE9  CONST_38  NC   C1C  CHC  C4B    0.00   0.0  0
 DE9  CONST_39  C1D  CHD  C4C  NC     0.00   0.0  0
 DE9  CONST_40  C2C  C3C  C4C  NC     0.00   0.0  0
 DE9  CONST_41  C3C  C2C  C1C  NC     0.00   0.0  0
 DE9  CONST_42  C4C  C3C  C2C  C1C    0.00   0.0  0
 DE9  CONST_43  C3C  C4C  NC   C1C    0.00   0.0  0
 DE9  CONST_44  C4C  NC   C1C  C2C    0.00   0.0  0
 DE9  CONST_45  C1D  CHD  C4C  C3C  180.00   0.0  0
 DE9  CONST_46  C2D  C1D  CHD  C4C  180.00   0.0  0
 DE9  CONST_47  ND   C1D  CHD  C4C    0.00   0.0  0
 DE9  CONST_48  C3D  C2D  C1D  ND     0.00   0.0  0
 DE9  CONST_49  C2D  C3D  C4D  ND     0.00   0.0  0
 DE9  CONST_50  C4D  C3D  C2D  C1D    0.00   0.0  0
 DE9  CONST_51  C3D  C4D  ND   C1D    0.00   0.0  0
 DE9  CONST_52  C4D  ND   C1D  C2D    0.00   0.0  0
 DE9  CONST_53  CAD  C3D  C4D  CHA    0.00   0.0  0
 DE9  CONST_54  CAA  C2A  C1A  CHA    0.00   0.0  0
 DE9  CONST_55  CMA  C3A  C4A  CHB    0.00   0.0  0
 DE9  CONST_56  CMB  C2B  C1B  CHB    0.00   0.0  0
 DE9  CONST_57  CMC  C2C  C1C  CHC    0.00   0.0  0
 DE9  CONST_58  CMD  C2D  C1D  CHD    0.00   0.0  0
 DE9  CONST_59  CAA  C2A  C1A  NA   180.00   0.0  0
 DE9  CONST_60  CMA  C3A  C4A  NA   180.00   0.0  0
 DE9  CONST_61  CMA  C3A  C2A  C1A  180.00   0.0  0
 DE9  CONST_62  CAA  C2A  C3A  C4A  180.00   0.0  0
 DE9  CONST_63  CMB  C2B  C1B  NB   180.00   0.0  0
 DE9  CONST_64  CMB  C2B  C3B  C4B  180.00   0.0  0
 DE9  CONST_65  CMC  C2C  C1C  NC   180.00   0.0  0
 DE9  CONST_66  CMC  C2C  C3C  C4C  180.00   0.0  0
 DE9  CONST_67  CMD  C2D  C1D  ND   180.00   0.0  0
 DE9  CONST_68  CAD  C3D  C4D  ND   180.00   0.0  0
 DE9  CONST_69  CAD  C3D  C2D  C1D  180.00   0.0  0
 DE9  CONST_70  CMD  C2D  C3D  C4D  180.00   0.0  0
 DE9  CONST_71  H22  ND   C4D  CHA    0.00   0.0  0
 DE9  CONST_72  H13  NB   C1B  CHB    0.00   0.0  0
 DE9  CONST_73  H14  C3B  C4B  CHC    0.00   0.0  0
 DE9  CONST_74  H18  C3C  C4C  CHD    0.00   0.0  0
 DE9  CONST_75  H1   CHA  C1A  NA   180.00   0.0  0
 DE9  CONST_76  H2   CHB  C4A  NA   180.00   0.0  0
 DE9  CONST_77  H3   CHC  C4B  NB   180.00   0.0  0
 DE9  CONST_78  H4   CHD  C4C  NC   180.00   0.0  0
 DE9  CONST_79  H12  O2A  CGA  CBA  180.00   0.0  0
 DE9  CONST_80  H30  O1D  CGD  CBD  180.00   0.0  0
 DE9  Var_01    CBA  CAA  C2A  C1A  -82.75  30.0  2
 DE9  Var_02    CBD  CAD  C3D  C2D   92.74  30.0  2
 DE9  Var_03    H5   CMA  C3A  C2A  127.82  30.0  2
 DE9  Var_04    H15  CMB  C2B  C1B   54.26  30.0  2
 DE9  Var_05    H19  CMC  C2C  C1C   61.99  30.0  2
 DE9  Var_06    H23  CMD  C2D  C1D  -49.31  30.0  2
 DE9  Var_07    CGA  CBA  CAA  C2A  179.37  30.0  1
 DE9  Var_08    CGD  CBD  CAD  C3D  178.56  30.0  2
 DE9  Var_09    O1A  CGA  CBA  CAA    5.10  30.0  2
 DE9  Var_10    O2D  CGD  CBD  CAD    2.07  30.0  1

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
 DE9  plan-1  CHA  0.020
 DE9  plan-1  CHB  0.020
 DE9  plan-1  NA   0.020
 DE9  plan-1  C1A  0.020
 DE9  plan-1  C2A  0.020
 DE9  plan-1  C3A  0.020
 DE9  plan-1  C4A  0.020
 DE9  plan-1  CMA  0.020
 DE9  plan-1  CAA  0.020
 DE9  plan-2  CHB  0.020
 DE9  plan-2  CHC  0.020
 DE9  plan-2  NB   0.020
 DE9  plan-2  C1B  0.020
 DE9  plan-2  C2B  0.020
 DE9  plan-2  C3B  0.020
 DE9  plan-2  C4B  0.020
 DE9  plan-2  CMB  0.020
 DE9  plan-2  H13  0.020
 DE9  plan-2  H14  0.020
 DE9  plan-3  CHC  0.020
 DE9  plan-3  CHD  0.020
 DE9  plan-3  NC   0.020
 DE9  plan-3  C1C  0.020
 DE9  plan-3  C2C  0.020
 DE9  plan-3  C3C  0.020
 DE9  plan-3  C4C  0.020
 DE9  plan-3  CMC  0.020
 DE9  plan-3  H18  0.020
 DE9  plan-4  CHA  0.020
 DE9  plan-4  CHD  0.020
 DE9  plan-4  ND   0.020
 DE9  plan-4  C1D  0.020
 DE9  plan-4  C2D  0.020
 DE9  plan-4  C3D  0.020
 DE9  plan-4  C4D  0.020
 DE9  plan-4  CMD  0.020
 DE9  plan-4  CAD  0.020
 DE9  plan-4  H22  0.020
 DE9  plan-5  CBA  0.020
 DE9  plan-5  CGA  0.020
 DE9  plan-5  O1A  0.020
 DE9  plan-5  O2A  0.020
 DE9  plan-5  H12  0.020
 DE9  plan-6  CBD  0.020
 DE9  plan-6  CGD  0.020
 DE9  plan-6  O1D  0.020
 DE9  plan-6  O2D  0.020
 DE9  plan-6  H30  0.020

