# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 09:46:52 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nc(N)nc(N)c1c2ccc(OCCCOc3ccc(cc3)c4c(N)nc(N)nc4CC)cc2
#
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
 9RR  9RR  5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine)  ligand  69  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9RR
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
 9RR  N37  N  NH2   0  -0.825   11.3270   1.9229  -0.5001
 9RR  C31  C  CR6   0   0.521   10.0818   1.4071  -0.3640
 9RR  N30  N  N     0  -0.511    9.4077   1.1687  -1.4875
 9RR  C29  C  CR6   0   0.480    8.1667   0.7102  -1.3571
 9RR  N36  N  NH2   0  -0.826    7.4713   0.4997  -2.4899
 9RR  N32  N  N     0  -0.507    9.6359   1.2212   0.8758
 9RR  C33  C  CR6   0   0.271    8.3893   0.7564   1.0010
 9RR  C34  C  CH2   0  -0.503    7.9258   0.5165   2.4085
 9RR  C35  C  CH3   0  -0.663    8.4060  -0.8378   2.9280
 9RR  C28  C  CR6   0  -0.147    7.5842   0.4753  -0.0892
 9RR  C25  C  CR6   0  -0.022    6.2016  -0.0423   0.0175
 9RR  C24  C  CR16  0  -0.262    5.9462  -1.4126   0.1036
 9RR  C23  C  CR16  0  -0.335    4.6549  -1.9018   0.1754
 9RR  C26  C  CR16  0  -0.261    5.1090   0.8179  -0.0012
 9RR  C27  C  CR16  0  -0.370    3.8038   0.3462   0.0703
 9RR  C22  C  CR6   0   0.378    3.5696  -1.0239   0.1563
 9RR  O21  O  O2    0  -0.475    2.3473  -1.5859   0.2210
 9RR  C20  C  CH2   0  -0.176    1.2033  -0.7544   0.1427
 9RR  C19  C  CH2   0  -0.496   -0.0162  -1.6550   0.1490
 9RR  C18  C  CH2   0  -0.176   -1.2857  -0.8305   0.0705
 9RR  O17  O  O2    0  -0.476   -2.3789  -1.7307   0.0518
 9RR  C14  C  CR6   0   0.376   -3.6300  -1.2361  -0.0242
 9RR  C13  C  CR16  0  -0.369   -3.9403   0.1202  -0.0629
 9RR  C12  C  CR16  0  -0.261   -5.2697   0.5194  -0.1427
 9RR  C15  C  CR16  0  -0.334   -4.6636  -2.1744  -0.0678
 9RR  C16  C  CR16  0  -0.258   -5.9786  -1.7569  -0.1460
 9RR  C11  C  CR6   0  -0.020   -6.3111  -0.4002  -0.1785
 9RR  C5   C  CR6   0  -0.151   -7.7220   0.0361  -0.2714
 9RR  C6   C  CR6   0   0.272   -8.4781   0.4295   0.8193
 9RR  C9   C  CH2   0  -0.502   -7.9032   0.4716   2.2059
 9RR  C10  C  CH3   0  -0.663   -7.4954   1.8902   2.5996
 9RR  N1   N  N     0  -0.509   -9.7498   0.8236   0.7115
 9RR  C4   C  CR6   0   0.475   -8.3837   0.0764  -1.5219
 9RR  N8   N  NH2   0  -0.832   -7.7573  -0.3064  -2.6504
 9RR  N3   N  N     0  -0.514   -9.6483   0.4694  -1.6361
 9RR  C2   C  CR6   0   0.515  -10.2748   0.8221  -0.5129
 9RR  N7   N  NH2   0  -0.840  -11.5720   1.1808  -0.6274
 9RR  H1   H  HNH2  0   0.387   11.9361   1.8983   0.2991
 9RR  H2   H  HNH2  0   0.387   11.7687   1.8607  -1.4009
 9RR  H3   H  HNH2  0   0.391    7.9555   0.5417  -3.3700
 9RR  H4   H  HNH2  0   0.399    6.5987   0.0019  -2.4693
 9RR  H5   H  HCH2  0   0.242    8.3267   1.3099   3.0423
 9RR  H6   H  HCH2  0   0.242    6.8384   0.5708   2.4689
 9RR  H7   H  HCH3  0   0.227    7.9689  -1.6581   2.3581
 9RR  H8   H  HCH3  0   0.228    9.4909  -0.9203   2.8589
 9RR  H9   H  HCH3  0   0.235    8.1261  -0.9714   3.9730
 9RR  H10  H  HCR6  0   0.249    6.7744  -2.1104   0.1109
 9RR  H11  H  HCR6  0   0.261    4.4779  -2.9683   0.2404
 9RR  H12  H  HCR6  0   0.252    5.2735   1.8864  -0.0688
 9RR  H13  H  HCR6  0   0.279    2.9917   1.0599   0.0558
 9RR  H14  H  HCH2  0   0.227    1.1725  -0.0613   0.9913
 9RR  H15  H  HCH2  0   0.227    1.2275  -0.1541  -0.7741
 9RR  H16  H  HCH2  0   0.249    0.0306  -2.3370  -0.7035
 9RR  H17  H  HCH2  0   0.250   -0.0245  -2.2572   1.0610
 9RR  H18  H  HCH2  0   0.227   -1.3577  -0.1555   0.9312
 9RR  H19  H  HCH2  0   0.226   -1.2839  -0.2118  -0.8347
 9RR  H20  H  HCR6  0   0.279   -3.1708   0.8790  -0.0358
 9RR  H21  H  HCR6  0   0.246   -5.4926   1.5787  -0.1800
 9RR  H22  H  HCR6  0   0.260   -4.4264  -3.2309  -0.0396
 9RR  H23  H  HCR6  0   0.248   -6.7671  -2.4987  -0.1761
 9RR  H24  H  HCH2  0   0.240   -8.6614   0.1073   2.9021
 9RR  H25  H  HCH2  0   0.242   -7.0436  -0.1943   2.2829
 9RR  H26  H  HCH3  0   0.225   -6.6939   2.2621   1.9602
 9RR  H27  H  HCH3  0   0.229   -8.3389   2.5752   2.5155
 9RR  H28  H  HCH3  0   0.233   -7.1389   1.9169   3.6294
 9RR  H29  H  HNH2  0   0.399   -6.7610  -0.4372  -2.6557
 9RR  H30  H  HNH2  0   0.404   -8.1992  -0.1222  -3.5352
 9RR  H31  H  HNH2  0   0.404  -11.9402   1.3762  -1.5423
 9RR  H32  H  HNH2  0   0.404  -12.0162   1.6320   0.1536

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
 9RR  N37  C31  single    1.355  0.020  1.355
 9RR  C31  N32  aromatic  1.331  0.020  1.331
 9RR  C31  N30  aromatic  1.332  0.020  1.332
 9RR  N32  C33  aromatic  1.336  0.020  1.336
 9RR  N30  C29  aromatic  1.329  0.020  1.329
 9RR  C35  C34  single    1.528  0.020  1.528
 9RR  C33  C34  single    1.501  0.020  1.501
 9RR  C33  C28  aromatic  1.384  0.020  1.384
 9RR  C29  C28  aromatic  1.415  0.020  1.415
 9RR  C29  N36  single    1.346  0.020  1.346
 9RR  C28  C25  single    1.480  0.020  1.480
 9RR  N7   C2   single    1.351  0.020  1.351
 9RR  C2   N3   aromatic  1.334  0.020  1.334
 9RR  C2   N1   aromatic  1.332  0.020  1.332
 9RR  N3   C4   aromatic  1.329  0.020  1.329
 9RR  C25  C24  aromatic  1.397  0.020  1.397
 9RR  C25  C26  aromatic  1.391  0.020  1.391
 9RR  C10  C9   single    1.528  0.020  1.528
 9RR  N1   C6   aromatic  1.336  0.020  1.336
 9RR  C4   N8   single    1.346  0.020  1.346
 9RR  C4   C5   aromatic  1.415  0.020  1.415
 9RR  C12  C13  aromatic  1.390  0.020  1.390
 9RR  C12  C11  aromatic  1.390  0.020  1.390
 9RR  C24  C23  aromatic  1.383  0.020  1.383
 9RR  C26  C27  aromatic  1.390  0.020  1.390
 9RR  C6   C5   aromatic  1.384  0.020  1.384
 9RR  C6   C9   single    1.502  0.020  1.502
 9RR  C5   C11  single    1.480  0.020  1.480
 9RR  C13  C14  aromatic  1.392  0.020  1.392
 9RR  C11  C16  aromatic  1.397  0.020  1.397
 9RR  C23  C22  aromatic  1.396  0.020  1.396
 9RR  C27  C22  aromatic  1.393  0.020  1.393
 9RR  C14  O17  single    1.348  0.020  1.348
 9RR  C14  C15  aromatic  1.397  0.020  1.397
 9RR  C16  C15  aromatic  1.382  0.020  1.382
 9RR  C22  O21  single    1.347  0.020  1.347
 9RR  O17  C18  single    1.416  0.020  1.416
 9RR  C18  C19  single    1.516  0.020  1.516
 9RR  O21  C20  single    1.416  0.020  1.416
 9RR  C20  C19  single    1.516  0.020  1.516
 9RR  N37  H1   single    0.890  0.020  1.040
 9RR  N37  H2   single    0.890  0.020  1.040
 9RR  N36  H3   single    0.890  0.020  1.040
 9RR  N36  H4   single    0.890  0.020  1.040
 9RR  C34  H5   single    0.970  0.020  1.090
 9RR  C34  H6   single    0.970  0.020  1.090
 9RR  C35  H7   single    0.970  0.020  1.090
 9RR  C35  H8   single    0.970  0.020  1.090
 9RR  C35  H9   single    0.970  0.020  1.090
 9RR  C24  H10  single    0.930  0.020  1.080
 9RR  C23  H11  single    0.930  0.020  1.080
 9RR  C26  H12  single    0.930  0.020  1.080
 9RR  C27  H13  single    0.930  0.020  1.080
 9RR  C20  H14  single    0.970  0.020  1.090
 9RR  C20  H15  single    0.970  0.020  1.090
 9RR  C19  H16  single    0.970  0.020  1.090
 9RR  C19  H17  single    0.970  0.020  1.090
 9RR  C18  H18  single    0.970  0.020  1.090
 9RR  C18  H19  single    0.970  0.020  1.090
 9RR  C13  H20  single    0.930  0.020  1.080
 9RR  C12  H21  single    0.930  0.020  1.080
 9RR  C15  H22  single    0.930  0.020  1.080
 9RR  C16  H23  single    0.930  0.020  1.080
 9RR  C9   H24  single    0.970  0.020  1.090
 9RR  C9   H25  single    0.970  0.020  1.090
 9RR  C10  H26  single    0.970  0.020  1.090
 9RR  C10  H27  single    0.970  0.020  1.090
 9RR  C10  H28  single    0.970  0.020  1.090
 9RR  N8   H29  single    0.890  0.020  1.040
 9RR  N8   H30  single    0.890  0.020  1.040
 9RR  N7   H31  single    0.890  0.020  1.040
 9RR  N7   H32  single    0.890  0.020  1.040

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
 9RR  H2   N37  H1   116.41  3.000
 9RR  H2   N37  C31  118.06  3.000
 9RR  H1   N37  C31  117.89  3.000
 9RR  N32  C31  N30  126.26  3.000
 9RR  N30  C31  N37  116.66  3.000
 9RR  N32  C31  N37  117.05  3.000
 9RR  C29  N30  C31  116.84  3.000
 9RR  C28  C29  N36  121.04  3.000
 9RR  N36  C29  N30  116.98  3.000
 9RR  C28  C29  N30  121.97  3.000
 9RR  H4   N36  H3   117.19  3.000
 9RR  H4   N36  C29  120.59  3.000
 9RR  H3   N36  C29  118.78  3.000
 9RR  C33  N32  C31  116.64  3.000
 9RR  C28  C33  C34  121.77  3.000
 9RR  C28  C33  N32  122.65  3.000
 9RR  C34  C33  N32  115.56  3.000
 9RR  H6   C34  H5   107.33  3.000
 9RR  H6   C34  C35  109.80  3.000
 9RR  H5   C34  C35  109.35  3.000
 9RR  H6   C34  C33  110.60  3.000
 9RR  H5   C34  C33  108.35  3.000
 9RR  C35  C34  C33  111.31  3.000
 9RR  H9   C35  H8   107.89  3.000
 9RR  H9   C35  H7   107.81  3.000
 9RR  H8   C35  H7   107.99  3.000
 9RR  H9   C35  C34  110.72  3.000
 9RR  H8   C35  C34  111.00  3.000
 9RR  H7   C35  C34  111.29  3.000
 9RR  C25  C28  C33  123.89  3.000
 9RR  C25  C28  C29  120.47  3.000
 9RR  C33  C28  C29  115.64  3.000
 9RR  C26  C25  C24  117.64  3.000
 9RR  C26  C25  C28  121.11  3.000
 9RR  C24  C25  C28  121.23  3.000
 9RR  H10  C24  C23  119.07  3.000
 9RR  H10  C24  C25  119.52  3.000
 9RR  C23  C24  C25  121.41  3.000
 9RR  H11  C23  C22  119.54  3.000
 9RR  H11  C23  C24  120.28  3.000
 9RR  C22  C23  C24  120.19  3.000
 9RR  H12  C26  C27  118.73  3.000
 9RR  H12  C26  C25  119.45  3.000
 9RR  C27  C26  C25  121.82  3.000
 9RR  H13  C27  C22  121.59  3.000
 9RR  H13  C27  C26  118.73  3.000
 9RR  C22  C27  C26  119.67  3.000
 9RR  O21  C22  C27  124.48  3.000
 9RR  O21  C22  C23  116.26  3.000
 9RR  C27  C22  C23  119.26  3.000
 9RR  C20  O21  C22  119.04  3.000
 9RR  H15  C20  H14  107.57  3.000
 9RR  H15  C20  C19  110.28  3.000
 9RR  H14  C20  C19  110.48  3.000
 9RR  H15  C20  O21  110.48  3.000
 9RR  H14  C20  O21  110.56  3.000
 9RR  C19  C20  O21  107.50  3.000
 9RR  H17  C19  H16  107.90  3.000
 9RR  H17  C19  C18  109.67  3.000
 9RR  H16  C19  C18  109.57  3.000
 9RR  H17  C19  C20  109.69  3.000
 9RR  H16  C19  C20  109.46  3.000
 9RR  C18  C19  C20  110.51  3.000
 9RR  H19  C18  H18  107.51  3.000
 9RR  H19  C18  O17  110.43  3.000
 9RR  H18  C18  O17  110.55  3.000
 9RR  H19  C18  C19  110.39  3.000
 9RR  H18  C18  C19  110.45  3.000
 9RR  O17  C18  C19  107.54  3.000
 9RR  C14  O17  C18  118.95  3.000
 9RR  C15  C14  C13  119.27  3.000
 9RR  C15  C14  O17  116.24  3.000
 9RR  C13  C14  O17  124.49  3.000
 9RR  H20  C13  C12  118.72  3.000
 9RR  H20  C13  C14  121.64  3.000
 9RR  C12  C13  C14  119.64  3.000
 9RR  H21  C12  C11  119.48  3.000
 9RR  H21  C12  C13  118.65  3.000
 9RR  C11  C12  C13  121.87  3.000
 9RR  H22  C15  C16  120.30  3.000
 9RR  H22  C15  C14  119.50  3.000
 9RR  C16  C15  C14  120.20  3.000
 9RR  H23  C16  C11  119.42  3.000
 9RR  H23  C16  C15  119.17  3.000
 9RR  C11  C16  C15  121.41  3.000
 9RR  C5   C11  C16  120.98  3.000
 9RR  C16  C11  C12  117.62  3.000
 9RR  C5   C11  C12  121.40  3.000
 9RR  C4   C5   C6   115.64  3.000
 9RR  C6   C5   C11  123.72  3.000
 9RR  C4   C5   C11  120.63  3.000
 9RR  N1   C6   C9   115.52  3.000
 9RR  C9   C6   C5   121.76  3.000
 9RR  N1   C6   C5   122.70  3.000
 9RR  H25  C9   H24  107.38  3.000
 9RR  H25  C9   C10  109.79  3.000
 9RR  H24  C9   C10  109.32  3.000
 9RR  H25  C9   C6   110.48  3.000
 9RR  H24  C9   C6   108.27  3.000
 9RR  C10  C9   C6   111.48  3.000
 9RR  H28  C10  H27  108.10  3.000
 9RR  H28  C10  H26  107.77  3.000
 9RR  H27  C10  H26  108.01  3.000
 9RR  H28  C10  C9   110.70  3.000
 9RR  H27  C10  C9   110.93  3.000
 9RR  H26  C10  C9   111.20  3.000
 9RR  C2   N1   C6   116.69  3.000
 9RR  N3   C4   N8   117.05  3.000
 9RR  N8   C4   C5   121.00  3.000
 9RR  N3   C4   C5   121.94  3.000
 9RR  H30  N8   H29  117.05  3.000
 9RR  H30  N8   C4   118.73  3.000
 9RR  H29  N8   C4   120.18  3.000
 9RR  C2   N3   C4   116.92  3.000
 9RR  N7   C2   N3   116.74  3.000
 9RR  N3   C2   N1   126.10  3.000
 9RR  N7   C2   N1   117.13  3.000
 9RR  H32  N7   H31  117.25  3.000
 9RR  H32  N7   C2   118.53  3.000
 9RR  H31  N7   C2   118.71  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
 9RR  CONST_01  C28  C33  N32  C31    0.00   0.0  0
 9RR  CONST_02  C28  C29  N30  C31    0.00   0.0  0
 9RR  CONST_03  C33  N32  C31  N30    0.00   0.0  0
 9RR  CONST_04  C33  C28  C29  N30    0.00   0.0  0
 9RR  CONST_05  C25  C28  C29  N30  180.00   0.0  0
 9RR  CONST_06  N32  C31  N30  C29    0.00   0.0  0
 9RR  CONST_07  N32  C33  C28  C29    0.00   0.0  0
 9RR  CONST_10  C25  C28  C33  N32  180.00   0.0  0
 9RR  CONST_13  C23  C24  C25  C28  180.00   0.0  0
 9RR  CONST_14  C27  C26  C25  C28  180.00   0.0  0
 9RR  CONST_15  C22  C23  C24  C25    0.00   0.0  0
 9RR  CONST_16  C22  C27  C26  C25    0.00   0.0  0
 9RR  CONST_17  C27  C26  C25  C24    0.00   0.0  0
 9RR  CONST_18  C27  C22  C23  C24    0.00   0.0  0
 9RR  CONST_19  C26  C25  C24  C23    0.00   0.0  0
 9RR  CONST_20  C26  C27  C22  C23    0.00   0.0  0
 9RR  CONST_21  C11  C12  C13  C14    0.00   0.0  0
 9RR  CONST_22  C11  C16  C15  C14    0.00   0.0  0
 9RR  CONST_23  C5   C11  C12  C13  180.00   0.0  0
 9RR  CONST_24  C16  C11  C12  C13    0.00   0.0  0
 9RR  CONST_25  C16  C15  C14  C13    0.00   0.0  0
 9RR  CONST_26  C15  C14  C13  C12    0.00   0.0  0
 9RR  CONST_29  C15  C16  C11  C12    0.00   0.0  0
 9RR  CONST_30  C5   C11  C16  C15  180.00   0.0  0
 9RR  CONST_33  N3   C4   C5   C11  180.00   0.0  0
 9RR  CONST_34  N1   C6   C5   C11  180.00   0.0  0
 9RR  CONST_35  C2   N3   C4   C5     0.00   0.0  0
 9RR  CONST_36  C2   N1   C6   C5     0.00   0.0  0
 9RR  CONST_37  N3   C2   N1   C6     0.00   0.0  0
 9RR  CONST_38  N3   C4   C5   C6     0.00   0.0  0
 9RR  CONST_39  C4   N3   C2   N1     0.00   0.0  0
 9RR  CONST_40  C4   C5   C6   N1     0.00   0.0  0
 9RR  CONST_41  C33  N32  C31  N37  180.00   0.0  0
 9RR  CONST_42  C29  N30  C31  N37  180.00   0.0  0
 9RR  CONST_43  C34  C33  N32  C31  180.00   0.0  0
 9RR  CONST_44  N36  C29  N30  C31  180.00   0.0  0
 9RR  CONST_45  C34  C33  C28  C29  180.00   0.0  0
 9RR  CONST_46  C33  C28  C29  N36  180.00   0.0  0
 9RR  CONST_47  C25  C28  C29  N36    0.00   0.0  0
 9RR  CONST_48  C25  C28  C33  C34    0.00   0.0  0
 9RR  CONST_49  O21  C22  C23  C24  180.00   0.0  0
 9RR  CONST_50  O21  C22  C27  C26  180.00   0.0  0
 9RR  CONST_51  C12  C13  C14  O17  180.00   0.0  0
 9RR  CONST_52  C16  C15  C14  O17  180.00   0.0  0
 9RR  CONST_53  N8   C4   C5   C11    0.00   0.0  0
 9RR  CONST_54  C9   C6   C5   C11    0.00   0.0  0
 9RR  CONST_55  N7   C2   N1   C6   180.00   0.0  0
 9RR  CONST_56  N8   C4   C5   C6   180.00   0.0  0
 9RR  CONST_57  C2   N1   C6   C9   180.00   0.0  0
 9RR  CONST_58  C4   C5   C6   C9   180.00   0.0  0
 9RR  CONST_59  N7   C2   N3   C4   180.00   0.0  0
 9RR  CONST_60  C2   N3   C4   N8   180.00   0.0  0
 9RR  CONST_61  H10  C24  C25  C28    0.00   0.0  0
 9RR  CONST_62  H12  C26  C25  C28    0.00   0.0  0
 9RR  CONST_63  H11  C23  C24  C25  180.00   0.0  0
 9RR  CONST_64  H13  C27  C26  C25  180.00   0.0  0
 9RR  CONST_65  H21  C12  C13  C14  180.00   0.0  0
 9RR  CONST_66  H23  C16  C15  C14  180.00   0.0  0
 9RR  CONST_67  H22  C15  C14  C13  180.00   0.0  0
 9RR  CONST_68  H20  C13  C14  C15  180.00   0.0  0
 9RR  CONST_69  H1   N37  C31  N30  180.00   0.0  0
 9RR  CONST_71  H3   N36  C29  N30    0.00   0.0  0
 9RR  CONST_72  H4   N36  C29  N30  180.00   0.0  0
 9RR  CONST_73  H29  N8   C4   C5     0.00   0.0  0
 9RR  CONST_74  H30  N8   C4   C5   180.00   0.0  0
 9RR  CONST_75  H31  N7   C2   N1   180.00   0.0  0
 9RR  CONST_76  H32  N7   C2   N1     0.00   0.0  0
 9RR  Var_01    C35  C34  C33  N32  -82.49  30.0  2
 9RR  Var_02    C13  C14  O17  C18   -1.21  30.0  2
 9RR  Var_03    C10  C9   C6   C5    99.34  30.0  2
 9RR  Var_04    C19  C20  O21  C22  176.33  30.0  3
 9RR  Var_05    H7   C35  C34  C33  -64.18  30.0  3
 9RR  Var_06    H18  C18  O17  C14   59.75  30.0  3
 9RR  Var_07    H26  C10  C9   C6   -63.81  30.0  3
 9RR  Var_08    C18  C19  C20  O21  179.86  30.0  3
 9RR  Var_09    O17  C18  C19  C20  178.78  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
 9RR  plan-1  N37  0.020
 9RR  plan-1  C31  0.020
 9RR  plan-1  N30  0.020
 9RR  plan-1  C29  0.020
 9RR  plan-1  N36  0.020
 9RR  plan-1  N32  0.020
 9RR  plan-1  C33  0.020
 9RR  plan-1  C34  0.020
 9RR  plan-1  C28  0.020
 9RR  plan-1  C25  0.020
 9RR  plan-2  C4   0.020
 9RR  plan-2  N8   0.020
 9RR  plan-2  H29  0.020
 9RR  plan-2  H30  0.020
 9RR  plan-3  C2   0.020
 9RR  plan-3  N7   0.020
 9RR  plan-3  H31  0.020
 9RR  plan-3  H32  0.020
 9RR  plan-4  C28  0.020
 9RR  plan-4  C25  0.020
 9RR  plan-4  C24  0.020
 9RR  plan-4  C23  0.020
 9RR  plan-4  C26  0.020
 9RR  plan-4  C27  0.020
 9RR  plan-4  C22  0.020
 9RR  plan-4  O21  0.020
 9RR  plan-4  H10  0.020
 9RR  plan-4  H11  0.020
 9RR  plan-4  H12  0.020
 9RR  plan-4  H13  0.020
 9RR  plan-5  O17  0.020
 9RR  plan-5  C14  0.020
 9RR  plan-5  C13  0.020
 9RR  plan-5  C12  0.020
 9RR  plan-5  C15  0.020
 9RR  plan-5  C16  0.020
 9RR  plan-5  C11  0.020
 9RR  plan-5  C5   0.020
 9RR  plan-5  H20  0.020
 9RR  plan-5  H21  0.020
 9RR  plan-5  H22  0.020
 9RR  plan-5  H23  0.020
 9RR  plan-6  C11  0.020
 9RR  plan-6  C5   0.020
 9RR  plan-6  C6   0.020
 9RR  plan-6  C9   0.020
 9RR  plan-6  N1   0.020
 9RR  plan-6  C4   0.020
 9RR  plan-6  N8   0.020
 9RR  plan-6  N3   0.020
 9RR  plan-6  C2   0.020
 9RR  plan-6  N7   0.020
 9RR  plan-7  N37  0.020
 9RR  plan-7  C31  0.020
 9RR  plan-7  H1   0.020
 9RR  plan-7  H2   0.020
 9RR  plan-8  C29  0.020
 9RR  plan-8  N36  0.020
 9RR  plan-8  H3   0.020
 9RR  plan-8  H4   0.020

