# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 10:31:35 2022
#   Inital geometry file: a 163 line input string
#   Ligand name: (3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N#CC[C@@H](C1CCCC1)n2cc(cn2)c3nc(Nc4ccc(cc4)C5CCNCC5)nc6[nH]ccc36
#
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
 R6P  R6P  (3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile  ligand  68  36  .  2022-03-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R6P
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
 R6P  C13  C  CR15  0   0.020  47.5373  -2.2466  -27.9854
 R6P  C15  C  CR6   0   0.275  46.4740  -3.8160  -29.7102
 R6P  C17  C  CR6   0   0.573  45.2826  -4.8213  -31.4028
 R6P  C20  C  CR16  0  -0.309  45.2251  -2.4849  -33.4753
 R6P  C21  C  CR16  0  -0.336  45.0464  -1.5419  -34.4799
 R6P  C22  C  CR6   0   0.183  44.2793  -1.7882  -35.6112
 R6P  C24  C  C     0  -0.404  42.6501  -0.2526  -36.7768
 R6P  C28  C  C     0  -0.406  44.5775  -1.2051  -38.0549
 R6P  C03  C  CH2   0  -0.537  47.4985   0.8218  -26.6524
 R6P  C04  C  CH1   0  -0.094  48.6059  -0.1763  -27.0274
 R6P  C05  C  CH1   0  -0.293  49.1640  -0.9489  -25.8419
 R6P  C06  C  CH2   0  -0.435  49.7542  -0.0344  -24.7664
 R6P  C07  C  CH2   0  -0.448  50.6052  -0.9754  -23.9098
 R6P  C08  C  CH2   0  -0.444  51.0635  -2.1054  -24.8587
 R6P  C09  C  CH2   0  -0.426  50.3468  -1.8556  -26.1957
 R6P  C12  C  CR15  0  -0.049  47.5834  -1.5358  -30.0659
 R6P  C14  C  CR5   0  -0.194  47.1592  -2.6164  -29.2624
 R6P  C19  C  CR6   0   0.340  44.6189  -3.7374  -33.5795
 R6P  C23  C  CR16  0  -0.344  44.0994  -0.7391  -36.6763
 R6P  C25  C  C     0  -0.293  42.5075   0.7971  -37.8702
 R6P  C27  C  C     0  -0.293  44.3609  -0.1151  -39.0950
 R6P  C29  C  CR16  0  -0.310  43.6793  -3.0444  -35.7055
 R6P  C30  C  CR16  0  -0.339  43.8439  -3.9973  -34.7183
 R6P  C32  C  CR56  0   0.506  45.6486  -6.0266  -29.5754
 R6P  C33  C  CR56  0  -0.051  46.3645  -4.9811  -28.9508
 R6P  C34  C  CR15  0  -0.489  46.7915  -5.4770  -27.6762
 R6P  C35  C  CR15  0  -0.001  46.3258  -6.7514  -27.5853
 R6P  N01  N  NS    0  -0.263  45.4715  -0.3519  -25.5150
 R6P  N10  N  NR5   0  -0.287  48.1369  -1.0510  -28.0889
 R6P  N11  N  N     0  -0.268  48.1691  -0.6056  -29.3475
 R6P  N16  N  N     0  -0.520  45.9372  -3.7620  -30.9292
 R6P  N18  N  NH1   0  -0.779  44.7187  -4.7633  -32.6474
 R6P  N26  N  NR16  0  -0.593  42.9584   0.2570  -39.1401
 R6P  N31  N  N     0  -0.494  45.0993  -5.9818  -30.7762
 R6P  N36  N  NR15  0  -0.670  45.6347  -7.0800  -28.7295
 R6P  H1   H  HCR5  0   0.307  47.4026  -2.7347  -27.0350
 R6P  H3   H  HCR6  0   0.239  45.5298  -0.5775  -34.3693
 R6P  H4   H  H     0   0.229  42.3274   0.1655  -35.8202
 R6P  H5   H  H     0   0.215  41.9894  -1.0962  -37.0004
 R6P  H6   H  H     0   0.216  44.0271  -2.1016  -38.3558
 R6P  H7   H  H     0   0.229  45.6354  -1.4749  -38.0147
 R6P  H8   H  HCH2  0   0.326  47.8947   1.5838  -25.9798
 R6P  H9   H  HCH2  0   0.331  47.1455   1.3399  -27.5461
 R6P  H10  H  HCH1  0   0.301  49.4143   0.4123  -27.4662
 R6P  H11  H  HCH1  0   0.255  48.3753  -1.5536  -25.3766
 R6P  H12  H  HCH2  0   0.228  50.3841   0.7245  -25.2421
 R6P  H13  H  HCH2  0   0.245  48.9985   0.4903  -24.1803
 R6P  H14  H  HCH2  0   0.230  50.0025  -1.3830  -23.0965
 R6P  H15  H  HCH2  0   0.234  51.4432  -0.4523  -23.4493
 R6P  H16  H  HCH2  0   0.231  50.7917  -3.0803  -24.4523
 R6P  H17  H  HCH2  0   0.232  52.1454  -2.1151  -24.9901
 R6P  H18  H  HCH2  0   0.244  50.0465  -2.7827  -26.6847
 R6P  H19  H  HCH2  0   0.228  51.0066  -1.3270  -26.8901
 R6P  H20  H  HCR5  0   0.270  47.4966  -1.4282  -31.1360
 R6P  H21  H  HCR6  0   0.229  44.7136   0.1251  -36.3927
 R6P  H22  H  H     0   0.184  43.0718   1.6965  -37.5695
 R6P  H23  H  H     0   0.229  41.4614   1.0967  -37.9640
 R6P  H24  H  H     0   0.229  44.6630  -0.4752  -40.0807
 R6P  H25  H  H     0   0.184  45.0161   0.7384  -38.8520
 R6P  H26  H  HCR6  0   0.244  43.0653  -3.2913  -36.5641
 R6P  H27  H  HCR6  0   0.259  43.3611  -4.9622  -34.8260
 R6P  H28  H  HCR5  0   0.254  47.3748  -4.9753  -26.9223
 R6P  H29  H  HCR5  0   0.289  46.4321  -7.4688  -26.7884
 R6P  H30  H  HNH1  0   0.402  44.2378  -5.6145  -32.8961
 R6P  H31  H  HNR6  0   0.349  42.8138   0.9430  -39.8695
 R6P  H33  H  HNR5  0   0.412  45.1962  -7.9682  -28.9137
 R6P  C02  C  CSP   0   0.121  46.3635   0.1771  -26.0128
 R6P  H2   H  HCR6  0   0.295  45.8297  -2.2425  -32.6179

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
 R6P  C27  N26  single    1.452  0.020  1.452
 R6P  C27  C28  single    1.522  0.020  1.522
 R6P  N26  C25  single    1.452  0.020  1.452
 R6P  C28  C23  single    1.532  0.020  1.532
 R6P  C25  C24  single    1.522  0.020  1.522
 R6P  C23  C24  single    1.532  0.020  1.532
 R6P  C23  C22  single    1.506  0.020  1.506
 R6P  C29  C22  aromatic  1.395  0.020  1.395
 R6P  C29  C30  aromatic  1.382  0.020  1.382
 R6P  C22  C21  aromatic  1.389  0.020  1.389
 R6P  C30  C19  aromatic  1.402  0.020  1.402
 R6P  C21  C20  aromatic  1.389  0.020  1.389
 R6P  C19  C20  aromatic  1.395  0.020  1.395
 R6P  C19  N18  single    1.390  0.020  1.390
 R6P  N18  C17  single    1.368  0.020  1.368
 R6P  C17  N16  aromatic  1.332  0.020  1.332
 R6P  C17  N31  aromatic  1.332  0.020  1.332
 R6P  N16  C15  aromatic  1.333  0.020  1.333
 R6P  N31  C32  aromatic  1.321  0.020  1.321
 R6P  C12  N11  aromatic  1.313  0.020  1.313
 R6P  C12  C14  aromatic  1.412  0.020  1.412
 R6P  C15  C14  single    1.452  0.020  1.452
 R6P  C15  C33  aromatic  1.395  0.020  1.395
 R6P  C32  C33  aromatic  1.413  0.020  1.413
 R6P  C32  N36  aromatic  1.351  0.020  1.351
 R6P  N11  N10  aromatic  1.335  0.020  1.335
 R6P  C14  C13  aromatic  1.382  0.020  1.382
 R6P  C33  C34  aromatic  1.433  0.020  1.433
 R6P  N36  C35  aromatic  1.377  0.020  1.377
 R6P  N10  C13  aromatic  1.341  0.020  1.341
 R6P  N10  C04  single    1.453  0.020  1.453
 R6P  C34  C35  aromatic  1.360  0.020  1.360
 R6P  C04  C03  single    1.537  0.020  1.537
 R6P  C04  C05  single    1.521  0.020  1.521
 R6P  C09  C05  single    1.532  0.020  1.532
 R6P  C09  C08  single    1.537  0.020  1.537
 R6P  C03  C02  single    1.454  0.020  1.454
 R6P  C05  C06  single    1.530  0.020  1.530
 R6P  C08  C07  single    1.545  0.020  1.545
 R6P  C02  N01  triple    1.150  0.020  1.150
 R6P  C06  C07  single    1.531  0.020  1.531
 R6P  C13  H1   single    0.930  0.020  1.080
 R6P  C20  H2   single    0.930  0.020  1.080
 R6P  C21  H3   single    0.930  0.020  1.080
 R6P  C24  H4   single    0.970  0.020  1.090
 R6P  C24  H5   single    0.970  0.020  1.090
 R6P  C28  H6   single    0.970  0.020  1.090
 R6P  C28  H7   single    0.970  0.020  1.090
 R6P  C03  H8   single    0.970  0.020  1.090
 R6P  C03  H9   single    0.970  0.020  1.090
 R6P  C04  H10  single    0.970  0.020  1.090
 R6P  C05  H11  single    0.970  0.020  1.090
 R6P  C06  H12  single    0.970  0.020  1.090
 R6P  C06  H13  single    0.970  0.020  1.090
 R6P  C07  H14  single    0.970  0.020  1.090
 R6P  C07  H15  single    0.970  0.020  1.090
 R6P  C08  H16  single    0.970  0.020  1.090
 R6P  C08  H17  single    0.970  0.020  1.090
 R6P  C09  H18  single    0.970  0.020  1.090
 R6P  C09  H19  single    0.970  0.020  1.090
 R6P  C12  H20  single    0.930  0.020  1.080
 R6P  C23  H21  single    0.970  0.020  1.090
 R6P  C25  H22  single    0.970  0.020  1.090
 R6P  C25  H23  single    0.970  0.020  1.090
 R6P  C27  H24  single    0.970  0.020  1.090
 R6P  C27  H25  single    0.970  0.020  1.090
 R6P  C29  H26  single    0.930  0.020  1.080
 R6P  C30  H27  single    0.930  0.020  1.080
 R6P  C34  H28  single    0.930  0.020  1.080
 R6P  C35  H29  single    0.930  0.020  1.080
 R6P  N18  H30  single    0.860  0.020  1.020
 R6P  N26  H31  single    0.890  0.020  1.040
 R6P  N36  H33  single    0.860  0.020  1.020

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
 R6P  H1   C13  N10  121.87  3.000
 R6P  H1   C13  C14  131.29  3.000
 R6P  N10  C13  C14  106.82  3.000
 R6P  N16  C15  C33  120.00  3.000
 R6P  C33  C15  C14  123.99  3.000
 R6P  N16  C15  C14  116.01  3.000
 R6P  N31  C17  N18  114.11  3.000
 R6P  N31  C17  N16  126.39  3.000
 R6P  N18  C17  N16  119.50  3.000
 R6P  H2   C20  C19  120.36  3.000
 R6P  H2   C20  C21  119.68  3.000
 R6P  C19  C20  C21  119.95  3.000
 R6P  H3   C21  C22  119.15  3.000
 R6P  H3   C21  C20  118.19  3.000
 R6P  C22  C21  C20  122.66  3.000
 R6P  C29  C22  C23  121.87  3.000
 R6P  C29  C22  C21  116.89  3.000
 R6P  C23  C22  C21  121.24  3.000
 R6P  H5   C24  H4   107.18  3.000
 R6P  H5   C24  C25  109.15  3.000
 R6P  H4   C24  C25  109.71  3.000
 R6P  H5   C24  C23  109.86  3.000
 R6P  H4   C24  C23  110.09  3.000
 R6P  C25  C24  C23  110.77  3.000
 R6P  H7   C28  H6   107.15  3.000
 R6P  H7   C28  C27  109.87  3.000
 R6P  H6   C28  C27  109.10  3.000
 R6P  H7   C28  C23  110.14  3.000
 R6P  H6   C28  C23  109.86  3.000
 R6P  C27  C28  C23  110.66  3.000
 R6P  H9   C03  H8   106.90  3.000
 R6P  H9   C03  C04  109.96  3.000
 R6P  H8   C03  C04  110.02  3.000
 R6P  H9   C03  C02  108.55  3.000
 R6P  H8   C03  C02  108.79  3.000
 R6P  C04  C03  C02  112.45  3.000
 R6P  H10  C04  N10  105.65  3.000
 R6P  H10  C04  C05  108.38  3.000
 R6P  N10  C04  C05  112.46  3.000
 R6P  H10  C04  C03  106.34  3.000
 R6P  C05  C04  C03  113.82  3.000
 R6P  N10  C04  C03  109.67  3.000
 R6P  H11  C05  C09  109.07  3.000
 R6P  H11  C05  C06  107.97  3.000
 R6P  C09  C05  C06  102.61  3.000
 R6P  H11  C05  C04  110.28  3.000
 R6P  C06  C05  C04  112.69  3.000
 R6P  C09  C05  C04  113.83  3.000
 R6P  H13  C06  H12  107.37  3.000
 R6P  H13  C06  C07  112.34  3.000
 R6P  H12  C06  C07  110.45  3.000
 R6P  H13  C06  C05  113.45  3.000
 R6P  H12  C06  C05  109.31  3.000
 R6P  C07  C06  C05  103.91  3.000
 R6P  H15  C07  H14  106.80  3.000
 R6P  H15  C07  C08  112.48  3.000
 R6P  H14  C07  C08  110.39  3.000
 R6P  H15  C07  C06  111.64  3.000
 R6P  H14  C07  C06  109.85  3.000
 R6P  C08  C07  C06  105.71  3.000
 R6P  H17  C08  H16  106.52  3.000
 R6P  H17  C08  C09  111.06  3.000
 R6P  H16  C08  C09  110.68  3.000
 R6P  H17  C08  C07  112.02  3.000
 R6P  H16  C08  C07  110.54  3.000
 R6P  C09  C08  C07  106.08  3.000
 R6P  H19  C09  H18  106.99  3.000
 R6P  H19  C09  C08  110.45  3.000
 R6P  H18  C09  C08  112.35  3.000
 R6P  H19  C09  C05  109.04  3.000
 R6P  H18  C09  C05  113.22  3.000
 R6P  C08  C09  C05  104.79  3.000
 R6P  H20  C12  N11  120.52  3.000
 R6P  H20  C12  C14  128.07  3.000
 R6P  N11  C12  C14  111.40  3.000
 R6P  C12  C14  C15  126.77  3.000
 R6P  C15  C14  C13  129.41  3.000
 R6P  C12  C14  C13  103.82  3.000
 R6P  N18  C19  C30  116.60  3.000
 R6P  N18  C19  C20  125.54  3.000
 R6P  C30  C19  C20  117.86  3.000
 R6P  H21  C23  C28  107.30  3.000
 R6P  H21  C23  C24  107.24  3.000
 R6P  C28  C23  C24  109.44  3.000
 R6P  H21  C23  C22  107.40  3.000
 R6P  C24  C23  C22  112.37  3.000
 R6P  C28  C23  C22  112.79  3.000
 R6P  H23  C25  H22  106.83  3.000
 R6P  H23  C25  N26  108.93  3.000
 R6P  H22  C25  N26  112.50  3.000
 R6P  H23  C25  C24  109.91  3.000
 R6P  H22  C25  C24  108.57  3.000
 R6P  N26  C25  C24  110.04  3.000
 R6P  H25  C27  H24  106.84  3.000
 R6P  H25  C27  N26  112.48  3.000
 R6P  H24  C27  N26  108.89  3.000
 R6P  H25  C27  C28  108.60  3.000
 R6P  H24  C27  C28  109.96  3.000
 R6P  N26  C27  C28  110.01  3.000
 R6P  H26  C29  C30  118.44  3.000
 R6P  H26  C29  C22  120.14  3.000
 R6P  C30  C29  C22  121.42  3.000
 R6P  H27  C30  C29  119.32  3.000
 R6P  H27  C30  C19  119.46  3.000
 R6P  C29  C30  C19  121.22  3.000
 R6P  N36  C32  N31  126.24  3.000
 R6P  N36  C32  C33  107.78  3.000
 R6P  N31  C32  C33  125.97  3.000
 R6P  C34  C33  C32  106.75  3.000
 R6P  C34  C33  C15  138.59  3.000
 R6P  C32  C33  C15  114.66  3.000
 R6P  H28  C34  C35  125.11  3.000
 R6P  H28  C34  C33  128.52  3.000
 R6P  C35  C34  C33  106.37  3.000
 R6P  H29  C35  N36  120.35  3.000
 R6P  H29  C35  C34  129.76  3.000
 R6P  N36  C35  C34  109.88  3.000
 R6P  N11  N10  C04  118.68  3.000
 R6P  C04  N10  C13  128.63  3.000
 R6P  N11  N10  C13  112.38  3.000
 R6P  N10  N11  C12  105.58  3.000
 R6P  C17  N16  C15  119.39  3.000
 R6P  H30  N18  C19  115.04  3.000
 R6P  H30  N18  C17  112.65  3.000
 R6P  C19  N18  C17  132.17  3.000
 R6P  H31  N26  C27  109.52  3.000
 R6P  H31  N26  C25  109.51  3.000
 R6P  C27  N26  C25  111.61  3.000
 R6P  C32  N31  C17  113.58  3.000
 R6P  H33  N36  C35  125.51  3.000
 R6P  H33  N36  C32  125.27  3.000
 R6P  C35  N36  C32  109.21  3.000
 R6P  N01  C02  C03  180.00  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
 R6P  CONST_01  N11  C12  C14  C13     0.00   0.0  0
 R6P  CONST_04  C12  N11  N10  C13     0.00   0.0  0
 R6P  CONST_05  N31  C17  N16  C15     0.00   0.0  0
 R6P  CONST_06  N11  C12  C14  C15   180.00   0.0  0
 R6P  CONST_07  N10  C13  C14  C15   180.00   0.0  0
 R6P  CONST_08  N31  C32  C33  C15     0.00   0.0  0
 R6P  CONST_09  N36  C32  C33  C15   180.00   0.0  0
 R6P  CONST_10  C35  C34  C33  C15   180.00   0.0  0
 R6P  CONST_11  C14  C15  N16  C17   180.00   0.0  0
 R6P  CONST_12  C33  C15  N16  C17     0.00   0.0  0
 R6P  CONST_13  C33  C32  N31  C17     0.00   0.0  0
 R6P  CONST_14  N36  C32  N31  C17   180.00   0.0  0
 R6P  CONST_15  C29  C22  C21  C20     0.00   0.0  0
 R6P  CONST_16  C29  C30  C19  C20     0.00   0.0  0
 R6P  CONST_17  C30  C29  C22  C21     0.00   0.0  0
 R6P  CONST_18  C30  C19  C20  C21     0.00   0.0  0
 R6P  CONST_19  C19  C30  C29  C22     0.00   0.0  0
 R6P  CONST_20  C19  C20  C21  C22     0.00   0.0  0
 R6P  CONST_23  N10  C13  C14  C12     0.00   0.0  0
 R6P  CONST_24  N10  N11  C12  C14     0.00   0.0  0
 R6P  CONST_25  C32  C33  C15  C14   180.00   0.0  0
 R6P  CONST_26  C34  C33  C15  C14     0.00   0.0  0
 R6P  CONST_27  N11  N10  C13  C14     0.00   0.0  0
 R6P  CONST_28  N16  C17  N31  C32     0.00   0.0  0
 R6P  CONST_29  N16  C15  C33  C32     0.00   0.0  0
 R6P  CONST_30  C35  C34  C33  C32     0.00   0.0  0
 R6P  CONST_31  C34  C35  N36  C32     0.00   0.0  0
 R6P  CONST_32  C35  N36  C32  C33     0.00   0.0  0
 R6P  CONST_33  N36  C35  C34  C33     0.00   0.0  0
 R6P  CONST_34  N16  C15  C33  C34   180.00   0.0  0
 R6P  CONST_35  N31  C32  C33  C34   180.00   0.0  0
 R6P  CONST_36  N36  C32  C33  C34     0.00   0.0  0
 R6P  CONST_37  N31  C32  N36  C35   180.00   0.0  0
 R6P  CONST_38  C23  C22  C21  C20   180.00   0.0  0
 R6P  CONST_39  C30  C29  C22  C23   180.00   0.0  0
 R6P  CONST_40  N18  C17  N16  C15   180.00   0.0  0
 R6P  CONST_41  N18  C19  C20  C21   180.00   0.0  0
 R6P  CONST_42  C12  N11  N10  C04   180.00   0.0  0
 R6P  CONST_43  C14  C13  N10  C04   180.00   0.0  0
 R6P  CONST_44  N18  C19  C30  C29   180.00   0.0  0
 R6P  CONST_45  N18  C17  N31  C32   180.00   0.0  0
 R6P  CONST_46  H20  C12  C14  C13   180.00   0.0  0
 R6P  CONST_47  H1   C13  C14  C15     0.00   0.0  0
 R6P  CONST_48  H28  C34  C33  C15     0.00   0.0  0
 R6P  CONST_49  H27  C30  C19  C20   180.00   0.0  0
 R6P  CONST_50  H26  C29  C22  C21   180.00   0.0  0
 R6P  CONST_51  H2   C20  C21  C22   180.00   0.0  0
 R6P  CONST_52  H3   C21  C20  C19   180.00   0.0  0
 R6P  CONST_53  H29  C35  N36  C32   180.00   0.0  0
 R6P  CONST_54  H33  N36  C32  C33   180.00   0.0  0
 R6P  Var_01    C27  N26  C25  C24   -61.58  30.0  1
 R6P  Var_02    C25  N26  C27  C28    61.77  30.0  1
 R6P  Var_03    C07  C08  C09  C05   -19.73  30.0  1
 R6P  Var_04    C08  C07  C06  C05    28.73  30.0  1
 R6P  Var_05    C09  C08  C07  C06    -5.54  30.0  1
 R6P  Var_06    N26  C27  C28  C23   -57.50  30.0  1
 R6P  Var_07    N26  C25  C24  C23    57.19  30.0  1
 R6P  Var_08    C30  C19  N18  C17  -173.79  30.0  1
 R6P  Var_09    N16  C17  N18  C19    -3.64  30.0  2
 R6P  Var_10    H8   C03  C02  N01  -142.02  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 R6P  chir_01  C04  N10  C03  C05  negativ
 R6P  chir_02  C05  C06  C09  C04  positiv
 R6P  chir_03  C23  C28  C24  C22  negativ

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
 R6P  plan-1  C13  0.020
 R6P  plan-1  C15  0.020
 R6P  plan-1  C04  0.020
 R6P  plan-1  C12  0.020
 R6P  plan-1  C14  0.020
 R6P  plan-1  N10  0.020
 R6P  plan-1  N11  0.020
 R6P  plan-1  H1   0.020
 R6P  plan-1  H20  0.020
 R6P  plan-2  C20  0.020
 R6P  plan-2  C21  0.020
 R6P  plan-2  C22  0.020
 R6P  plan-2  C19  0.020
 R6P  plan-2  C23  0.020
 R6P  plan-2  C29  0.020
 R6P  plan-2  C30  0.020
 R6P  plan-2  N18  0.020
 R6P  plan-2  H3   0.020
 R6P  plan-2  H26  0.020
 R6P  plan-2  H27  0.020
 R6P  plan-2  H2   0.020
 R6P  plan-3  C15  0.020
 R6P  plan-3  C17  0.020
 R6P  plan-3  C14  0.020
 R6P  plan-3  C32  0.020
 R6P  plan-3  C33  0.020
 R6P  plan-3  C34  0.020
 R6P  plan-3  C35  0.020
 R6P  plan-3  N16  0.020
 R6P  plan-3  N18  0.020
 R6P  plan-3  N31  0.020
 R6P  plan-3  N36  0.020
 R6P  plan-3  H28  0.020
 R6P  plan-3  H29  0.020
 R6P  plan-3  H33  0.020

