# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 16:40:41 2022
#   Inital geometry file: a 163 line input string
#   Ligand name: (3R)-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
 R6V  R6V  (3R)-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  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R6V
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
 R6V  C13  C  CR15  0   0.021  31.9272  -1.8343  11.4238
 R6V  C15  C  CR6   0   0.273  33.3042  -0.1461  12.7806
 R6V  C17  C  CR6   0   0.569  34.8334   1.0839  13.9812
 R6V  C20  C  CR16  0  -0.337  38.5053   1.4051  14.2674
 R6V  C21  C  CR16  0  -0.308  39.7431   0.8563  13.9920
 R6V  C22  C  CR6   0   0.181  39.8659  -0.4052  13.4086
 R6V  C24  C  C     0  -0.406  42.1187  -1.1219  14.3159
 R6V  C28  C  C     0  -0.403  41.9394  -0.2138  11.9902
 R6V  C03  C  CH2   0  -0.543  31.7483  -5.1347  10.1011
 R6V  C04  C  CH1   0  -0.113  31.3790  -3.6723   9.8230
 R6V  C05  C  CH1   0  -0.230  31.4016  -3.3596   8.3323
 R6V  C06  C  CH2   0  -0.429  31.0914  -1.8962   8.0127
 R6V  C07  C  CH2   0  -0.446  30.6942  -1.9471   6.5418
 R6V  C08  C  CH2   0  -0.443  29.8214  -3.2023   6.4450
 R6V  C09  C  CH2   0  -0.449  30.3543  -4.1619   7.5317
 R6V  C12  C  CR15  0  -0.041  34.1047  -1.9378  11.1388
 R6V  C14  C  CR5   0  -0.200  33.1020  -1.2343  11.8412
 R6V  C19  C  CR6   0   0.345  37.3232   0.7139  13.9714
 R6V  C23  C  CR16  0  -0.343  41.2120  -0.9995  13.0871
 R6V  C25  C  C     0  -0.294  43.4759  -1.6935  13.9312
 R6V  C27  C  C     0  -0.293  43.3028  -0.8228  11.7006
 R6V  C29  C  CR16  0  -0.335  38.6876  -1.0818  13.1179
 R6V  C30  C  CR16  0  -0.297  37.4325  -0.5491  13.3880
 R6V  C32  C  CR56  0   0.504  32.6980   1.6408  14.2060
 R6V  C33  C  CR56  0  -0.040  32.2739   0.6338  13.3109
 R6V  C34  C  CR15  0  -0.494  30.8483   0.7405  13.2166
 R6V  C35  C  CR15  0   0.001  30.4850   1.7657  14.0327
 R6V  N01  N  NS    0  -0.261  31.7797  -5.6318  12.6573
 R6V  N10  N  NR5   0  -0.280  32.2710  -2.7945  10.5571
 R6V  N11  N  N     0  -0.274  33.5891  -2.8692  10.3679
 R6V  N16  N  N     0  -0.517  34.5680   0.0983  13.1255
 R6V  N18  N  NH1   0  -0.777  36.1322   1.3390  14.3236
 R6V  N26  N  NR16  0  -0.593  44.0966  -0.8616  12.9156
 R6V  N31  N  N     0  -0.493  33.9464   1.8904  14.5603
 R6V  N36  N  NR15  0  -0.671  31.6007   2.3071  14.6291
 R6V  H1   H  HCR5  0   0.301  30.8951  -1.6657  11.6816
 R6V  H3   H  HCR6  0   0.244  40.6284   1.4308  14.2381
 R6V  H4   H  H     0   0.216  42.2640  -0.1387  14.7730
 R6V  H5   H  H     0   0.230  41.6487  -1.7610  15.0671
 R6V  H6   H  H     0   0.216  42.0694   0.8260  12.3065
 R6V  H7   H  H     0   0.229  41.3386  -0.1994  11.0777
 R6V  H8   H  HCH2  0   0.333  31.0220  -5.7967   9.6275
 R6V  H9   H  HCH2  0   0.318  32.7278  -5.3706   9.6814
 R6V  H10  H  HCH1  0   0.293  30.3762  -3.4774  10.2109
 R6V  H11  H  HCH1  0   0.251  32.4011  -3.5910   7.9491
 R6V  H12  H  HCH2  0   0.241  31.9329  -1.2298   8.2082
 R6V  H13  H  HCH2  0   0.222  30.2468  -1.5481   8.6179
 R6V  H14  H  HCH2  0   0.221  31.5898  -2.0553   5.9238
 R6V  H15  H  HCH2  0   0.233  30.1793  -1.0459   6.2067
 R6V  H16  H  HCH2  0   0.227  28.7815  -2.9449   6.6530
 R6V  H17  H  HCH2  0   0.233  29.8439  -3.6484   5.4508
 R6V  H18  H  HCH2  0   0.235  29.5391  -4.4968   8.1787
 R6V  H19  H  HCH2  0   0.242  30.7960  -5.0615   7.1021
 R6V  H20  H  HCR5  0   0.268  35.1719  -1.7826  11.1749
 R6V  H21  H  HCR6  0   0.229  41.0444  -2.0147  12.7054
 R6V  H22  H  H     0   0.184  43.3391  -2.7354  13.5949
 R6V  H23  H  H     0   0.229  44.1269  -1.7265  14.8074
 R6V  H24  H  H     0   0.184  43.1561  -1.8246  11.2623
 R6V  H25  H  H     0   0.229  43.8281  -0.2241  10.9533
 R6V  H26  H  HCR6  0   0.241  38.7394  -2.0665  12.6665
 R6V  H27  H  HCR6  0   0.278  36.5493  -1.1166  13.1442
 R6V  H28  H  HCR5  0   0.255  30.1668   0.1513  12.6271
 R6V  H29  H  HCR5  0   0.288  29.5064   2.1655  14.2421
 R6V  H30  H  HNH1  0   0.402  36.2329   2.1569  14.9052
 R6V  H31  H  HNR6  0   0.349  45.0186  -1.2203  12.7044
 R6V  H33  H  HNR5  0   0.411  31.6024   3.0808  15.2746
 R6V  C02  C  CSP   0   0.125  31.7697  -5.4212  11.5265
 R6V  H2   H  HCR6  0   0.259  38.4501   2.3894  14.7192

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
 R6V  C07  C08  single    1.532  0.020  1.532
 R6V  C07  C06  single    1.524  0.020  1.524
 R6V  C08  C09  single    1.545  0.020  1.545
 R6V  C06  C05  single    1.530  0.020  1.530
 R6V  C09  C05  single    1.543  0.020  1.543
 R6V  C05  C04  single    1.523  0.020  1.523
 R6V  C04  C03  single    1.534  0.020  1.534
 R6V  C04  N10  single    1.451  0.020  1.451
 R6V  N11  N10  aromatic  1.334  0.020  1.334
 R6V  N11  C12  aromatic  1.314  0.020  1.314
 R6V  C03  C02  single    1.454  0.020  1.454
 R6V  N10  C13  aromatic  1.338  0.020  1.338
 R6V  C12  C14  aromatic  1.412  0.020  1.412
 R6V  C13  C14  aromatic  1.384  0.020  1.384
 R6V  C27  C28  single    1.521  0.020  1.521
 R6V  C27  N26  single    1.452  0.020  1.452
 R6V  C14  C15  single    1.452  0.020  1.452
 R6V  C02  N01  triple    1.150  0.020  1.150
 R6V  C28  C23  single    1.533  0.020  1.533
 R6V  N26  C25  single    1.452  0.020  1.452
 R6V  C29  C30  aromatic  1.390  0.020  1.390
 R6V  C29  C22  aromatic  1.389  0.020  1.389
 R6V  C23  C22  single    1.506  0.020  1.506
 R6V  C23  C24  single    1.532  0.020  1.532
 R6V  C15  N16  aromatic  1.333  0.020  1.333
 R6V  C15  C33  aromatic  1.397  0.020  1.397
 R6V  C30  C19  aromatic  1.396  0.020  1.396
 R6V  C22  C21  aromatic  1.395  0.020  1.395
 R6V  N16  C17  aromatic  1.332  0.020  1.332
 R6V  C34  C33  aromatic  1.433  0.020  1.433
 R6V  C34  C35  aromatic  1.360  0.020  1.360
 R6V  C33  C32  aromatic  1.413  0.020  1.413
 R6V  C25  C24  single    1.522  0.020  1.522
 R6V  C19  N18  single    1.390  0.020  1.390
 R6V  C19  C20  aromatic  1.401  0.020  1.401
 R6V  C35  N36  aromatic  1.376  0.020  1.376
 R6V  C17  N18  single    1.367  0.020  1.367
 R6V  C17  N31  aromatic  1.331  0.020  1.331
 R6V  C21  C20  aromatic  1.382  0.020  1.382
 R6V  C32  N31  aromatic  1.322  0.020  1.322
 R6V  C32  N36  aromatic  1.352  0.020  1.352
 R6V  C13  H1   single    0.930  0.020  1.080
 R6V  C20  H2   single    0.930  0.020  1.080
 R6V  C21  H3   single    0.930  0.020  1.080
 R6V  C24  H4   single    0.970  0.020  1.090
 R6V  C24  H5   single    0.970  0.020  1.090
 R6V  C28  H6   single    0.970  0.020  1.090
 R6V  C28  H7   single    0.970  0.020  1.090
 R6V  C03  H8   single    0.970  0.020  1.090
 R6V  C03  H9   single    0.970  0.020  1.090
 R6V  C04  H10  single    0.970  0.020  1.090
 R6V  C05  H11  single    0.970  0.020  1.090
 R6V  C06  H12  single    0.970  0.020  1.090
 R6V  C06  H13  single    0.970  0.020  1.090
 R6V  C07  H14  single    0.970  0.020  1.090
 R6V  C07  H15  single    0.970  0.020  1.090
 R6V  C08  H16  single    0.970  0.020  1.090
 R6V  C08  H17  single    0.970  0.020  1.090
 R6V  C09  H18  single    0.970  0.020  1.090
 R6V  C09  H19  single    0.970  0.020  1.090
 R6V  C12  H20  single    0.930  0.020  1.080
 R6V  C23  H21  single    0.970  0.020  1.090
 R6V  C25  H22  single    0.970  0.020  1.090
 R6V  C25  H23  single    0.970  0.020  1.090
 R6V  C27  H24  single    0.970  0.020  1.090
 R6V  C27  H25  single    0.970  0.020  1.090
 R6V  C29  H26  single    0.930  0.020  1.080
 R6V  C30  H27  single    0.930  0.020  1.080
 R6V  C34  H28  single    0.930  0.020  1.080
 R6V  C35  H29  single    0.930  0.020  1.080
 R6V  N18  H30  single    0.860  0.020  1.020
 R6V  N26  H31  single    0.890  0.020  1.040
 R6V  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
 R6V  H1   C13  N10  120.90  3.000
 R6V  H1   C13  C14  132.34  3.000
 R6V  N10  C13  C14  106.76  3.000
 R6V  N16  C15  C33  119.93  3.000
 R6V  C33  C15  C14  124.16  3.000
 R6V  N16  C15  C14  115.91  3.000
 R6V  N31  C17  N18  114.27  3.000
 R6V  N31  C17  N16  126.51  3.000
 R6V  N18  C17  N16  119.22  3.000
 R6V  H2   C20  C19  119.53  3.000
 R6V  H2   C20  C21  119.29  3.000
 R6V  C19  C20  C21  121.18  3.000
 R6V  H3   C21  C22  120.15  3.000
 R6V  H3   C21  C20  118.42  3.000
 R6V  C22  C21  C20  121.42  3.000
 R6V  C29  C22  C23  121.41  3.000
 R6V  C23  C22  C21  121.65  3.000
 R6V  C29  C22  C21  116.94  3.000
 R6V  H5   C24  H4   107.19  3.000
 R6V  H5   C24  C25  109.73  3.000
 R6V  H4   C24  C25  108.95  3.000
 R6V  H5   C24  C23  110.10  3.000
 R6V  H4   C24  C23  110.00  3.000
 R6V  C25  C24  C23  110.80  3.000
 R6V  H7   C28  H6   107.10  3.000
 R6V  H7   C28  C27  109.83  3.000
 R6V  H6   C28  C27  109.20  3.000
 R6V  H7   C28  C23  110.08  3.000
 R6V  H6   C28  C23  109.66  3.000
 R6V  C27  C28  C23  110.88  3.000
 R6V  H9   C03  H8   107.42  3.000
 R6V  H9   C03  C04  110.64  3.000
 R6V  H8   C03  C04  109.85  3.000
 R6V  H9   C03  C02  108.74  3.000
 R6V  H8   C03  C02  108.41  3.000
 R6V  C04  C03  C02  111.66  3.000
 R6V  H10  C04  N10  106.06  3.000
 R6V  H10  C04  C05  108.92  3.000
 R6V  N10  C04  C05  111.21  3.000
 R6V  H10  C04  C03  109.07  3.000
 R6V  N10  C04  C03  109.70  3.000
 R6V  C05  C04  C03  111.69  3.000
 R6V  H11  C05  C09  109.15  3.000
 R6V  H11  C05  C06  108.31  3.000
 R6V  C09  C05  C06  104.56  3.000
 R6V  H11  C05  C04  108.21  3.000
 R6V  C09  C05  C04  113.01  3.000
 R6V  C06  C05  C04  113.44  3.000
 R6V  H13  C06  H12  107.54  3.000
 R6V  H13  C06  C07  110.04  3.000
 R6V  H12  C06  C07  113.22  3.000
 R6V  H13  C06  C05  110.17  3.000
 R6V  H12  C06  C05  112.99  3.000
 R6V  C07  C06  C05  102.86  3.000
 R6V  H15  C07  H14  107.14  3.000
 R6V  H15  C07  C08  112.87  3.000
 R6V  H14  C07  C08  110.47  3.000
 R6V  H15  C07  C06  113.08  3.000
 R6V  H14  C07  C06  109.59  3.000
 R6V  C08  C07  C06  103.70  3.000
 R6V  H17  C08  H16  106.86  3.000
 R6V  H17  C08  C09  112.35  3.000
 R6V  H16  C08  C09  109.95  3.000
 R6V  H17  C08  C07  112.42  3.000
 R6V  H16  C08  C07  109.73  3.000
 R6V  C09  C08  C07  105.55  3.000
 R6V  H19  C09  H18  106.41  3.000
 R6V  H19  C09  C08  112.03  3.000
 R6V  H18  C09  C08  110.45  3.000
 R6V  H19  C09  C05  111.00  3.000
 R6V  H18  C09  C05  110.99  3.000
 R6V  C08  C09  C05  106.03  3.000
 R6V  H20  C12  N11  120.63  3.000
 R6V  H20  C12  C14  127.88  3.000
 R6V  N11  C12  C14  111.49  3.000
 R6V  C12  C14  C15  126.62  3.000
 R6V  C15  C14  C13  129.68  3.000
 R6V  C12  C14  C13  103.70  3.000
 R6V  N18  C19  C30  125.44  3.000
 R6V  N18  C19  C20  116.58  3.000
 R6V  C30  C19  C20  117.95  3.000
 R6V  H21  C23  C28  107.33  3.000
 R6V  H21  C23  C24  107.18  3.000
 R6V  C28  C23  C24  109.51  3.000
 R6V  H21  C23  C22  107.62  3.000
 R6V  C24  C23  C22  112.91  3.000
 R6V  C28  C23  C22  112.00  3.000
 R6V  H23  C25  H22  106.85  3.000
 R6V  H23  C25  N26  108.88  3.000
 R6V  H22  C25  N26  112.38  3.000
 R6V  H23  C25  C24  109.89  3.000
 R6V  H22  C25  C24  108.73  3.000
 R6V  N26  C25  C24  110.04  3.000
 R6V  H25  C27  H24  106.85  3.000
 R6V  H25  C27  N26  108.92  3.000
 R6V  H24  C27  N26  112.39  3.000
 R6V  H25  C27  C28  110.00  3.000
 R6V  H24  C27  C28  108.66  3.000
 R6V  N26  C27  C28  109.96  3.000
 R6V  H26  C29  C30  118.17  3.000
 R6V  H26  C29  C22  119.26  3.000
 R6V  C30  C29  C22  122.58  3.000
 R6V  H27  C30  C29  119.62  3.000
 R6V  H27  C30  C19  120.46  3.000
 R6V  C29  C30  C19  119.92  3.000
 R6V  N36  C32  N31  126.15  3.000
 R6V  N36  C32  C33  107.82  3.000
 R6V  N31  C32  C33  126.03  3.000
 R6V  C34  C33  C32  106.70  3.000
 R6V  C32  C33  C15  114.66  3.000
 R6V  C34  C33  C15  138.64  3.000
 R6V  H28  C34  C35  124.90  3.000
 R6V  H28  C34  C33  128.69  3.000
 R6V  C35  C34  C33  106.41  3.000
 R6V  H29  C35  N36  120.40  3.000
 R6V  H29  C35  C34  129.71  3.000
 R6V  N36  C35  C34  109.89  3.000
 R6V  N11  N10  C04  120.13  3.000
 R6V  N11  N10  C13  112.70  3.000
 R6V  C04  N10  C13  127.14  3.000
 R6V  N10  N11  C12  105.36  3.000
 R6V  C17  N16  C15  119.40  3.000
 R6V  H30  N18  C19  115.16  3.000
 R6V  H30  N18  C17  112.98  3.000
 R6V  C19  N18  C17  131.79  3.000
 R6V  H31  N26  C27  109.45  3.000
 R6V  H31  N26  C25  109.42  3.000
 R6V  C27  N26  C25  111.53  3.000
 R6V  C32  N31  C17  113.47  3.000
 R6V  H33  N36  C35  125.53  3.000
 R6V  H33  N36  C32  125.29  3.000
 R6V  C35  N36  C32  109.18  3.000
 R6V  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
 R6V  CONST_01  C12  N11  N10  C13     0.00   0.0  0
 R6V  CONST_02  N11  C12  C14  C13     0.00   0.0  0
 R6V  CONST_03  N16  C15  C14  C13   180.00   0.0  0
 R6V  CONST_04  C33  C15  C14  C13     0.00   0.0  0
 R6V  CONST_05  N11  C12  C14  C15   180.00   0.0  0
 R6V  CONST_06  N10  C13  C14  C15   180.00   0.0  0
 R6V  CONST_07  N31  C17  N16  C15     0.00   0.0  0
 R6V  CONST_08  C35  C34  C33  C15   180.00   0.0  0
 R6V  CONST_09  N31  C32  C33  C15     0.00   0.0  0
 R6V  CONST_10  N36  C32  C33  C15   180.00   0.0  0
 R6V  CONST_11  C14  C15  N16  C17   180.00   0.0  0
 R6V  CONST_12  C33  C15  N16  C17     0.00   0.0  0
 R6V  CONST_13  C33  C32  N31  C17     0.00   0.0  0
 R6V  CONST_14  N36  C32  N31  C17   180.00   0.0  0
 R6V  CONST_15  C29  C30  C19  C20     0.00   0.0  0
 R6V  CONST_16  C29  C22  C21  C20     0.00   0.0  0
 R6V  CONST_17  C30  C29  C22  C21     0.00   0.0  0
 R6V  CONST_18  C30  C19  C20  C21     0.00   0.0  0
 R6V  CONST_19  C19  C30  C29  C22     0.00   0.0  0
 R6V  CONST_20  C19  C20  C21  C22     0.00   0.0  0
 R6V  CONST_21  N10  C13  C14  C12     0.00   0.0  0
 R6V  CONST_22  N16  C15  C14  C12     0.00   0.0  0
 R6V  CONST_23  C33  C15  C14  C12   180.00   0.0  0
 R6V  CONST_24  N10  N11  C12  C14     0.00   0.0  0
 R6V  CONST_25  N11  N10  C13  C14     0.00   0.0  0
 R6V  CONST_26  C34  C33  C15  C14     0.00   0.0  0
 R6V  CONST_27  C32  C33  C15  C14   180.00   0.0  0
 R6V  CONST_28  N16  C15  C33  C32     0.00   0.0  0
 R6V  CONST_29  C35  C34  C33  C32     0.00   0.0  0
 R6V  CONST_30  N16  C17  N31  C32     0.00   0.0  0
 R6V  CONST_31  C34  C35  N36  C32     0.00   0.0  0
 R6V  CONST_32  N36  C35  C34  C33     0.00   0.0  0
 R6V  CONST_33  C35  N36  C32  C33     0.00   0.0  0
 R6V  CONST_34  N16  C15  C33  C34   180.00   0.0  0
 R6V  CONST_35  N31  C32  C33  C34   180.00   0.0  0
 R6V  CONST_36  N36  C32  C33  C34     0.00   0.0  0
 R6V  CONST_37  N31  C32  N36  C35   180.00   0.0  0
 R6V  CONST_38  C23  C22  C21  C20   180.00   0.0  0
 R6V  CONST_39  C30  C29  C22  C23   180.00   0.0  0
 R6V  CONST_40  N18  C17  N16  C15   180.00   0.0  0
 R6V  CONST_41  N18  C19  C20  C21   180.00   0.0  0
 R6V  CONST_42  C12  N11  N10  C04   180.00   0.0  0
 R6V  CONST_43  C14  C13  N10  C04   180.00   0.0  0
 R6V  CONST_44  N18  C19  C30  C29   180.00   0.0  0
 R6V  CONST_45  N18  C17  N31  C32   180.00   0.0  0
 R6V  CONST_46  H20  C12  C14  C13   180.00   0.0  0
 R6V  CONST_47  H1   C13  C14  C15     0.00   0.0  0
 R6V  CONST_48  H28  C34  C33  C15     0.00   0.0  0
 R6V  CONST_49  H27  C30  C19  C20   180.00   0.0  0
 R6V  CONST_50  H26  C29  C22  C21   180.00   0.0  0
 R6V  CONST_51  H2   C20  C21  C22   180.00   0.0  0
 R6V  CONST_52  H3   C21  C20  C19   180.00   0.0  0
 R6V  CONST_53  H29  C35  N36  C32   180.00   0.0  0
 R6V  CONST_54  H33  N36  C32  C33   180.00   0.0  0
 R6V  Var_01    C27  N26  C25  C24   -61.89  30.0  1
 R6V  Var_02    C25  N26  C27  C28    61.87  30.0  1
 R6V  Var_03    C08  C07  C06  C05    41.64  30.0  1
 R6V  Var_04    C07  C08  C09  C05     6.79  30.0  1
 R6V  Var_05    C09  C08  C07  C06   -29.89  30.0  1
 R6V  Var_06    N26  C27  C28  C23   -57.27  30.0  1
 R6V  Var_07    N26  C25  C24  C23    57.22  30.0  1
 R6V  Var_08    C30  C19  N18  C17   -15.42  30.0  2
 R6V  Var_09    N16  C17  N18  C19    -2.40  30.0  3
 R6V  Var_10    H8   C03  C02  N01  -113.14  30.0  2

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
 R6V  chir_01  C04  C05  C03  N10  negativ
 R6V  chir_02  C05  C06  C09  C04  positiv
 R6V  chir_03  C23  C28  C22  C24  positiv

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
 R6V  plan-1  C13  0.020
 R6V  plan-1  C15  0.020
 R6V  plan-1  C04  0.020
 R6V  plan-1  C12  0.020
 R6V  plan-1  C14  0.020
 R6V  plan-1  N10  0.020
 R6V  plan-1  N11  0.020
 R6V  plan-1  H1   0.020
 R6V  plan-1  H20  0.020
 R6V  plan-2  C20  0.020
 R6V  plan-2  C21  0.020
 R6V  plan-2  C22  0.020
 R6V  plan-2  C19  0.020
 R6V  plan-2  C23  0.020
 R6V  plan-2  C29  0.020
 R6V  plan-2  C30  0.020
 R6V  plan-2  N18  0.020
 R6V  plan-2  H3   0.020
 R6V  plan-2  H26  0.020
 R6V  plan-2  H27  0.020
 R6V  plan-2  H2   0.020
 R6V  plan-3  C15  0.020
 R6V  plan-3  C17  0.020
 R6V  plan-3  C14  0.020
 R6V  plan-3  C32  0.020
 R6V  plan-3  C33  0.020
 R6V  plan-3  C34  0.020
 R6V  plan-3  C35  0.020
 R6V  plan-3  N16  0.020
 R6V  plan-3  N18  0.020
 R6V  plan-3  N31  0.020
 R6V  plan-3  N36  0.020
 R6V  plan-3  H28  0.020
 R6V  plan-3  H29  0.020
 R6V  plan-3  H33  0.020

