# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 22:42:45 2022
#   Inital geometry file: a 145 line input string
#   Ligand name: ~{N}-[(2-fluorophenyl)methyl]-6-(morpholin-4-ylmethylsulfanyl)-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1CNc2nc(SCN3CCOCC3)nc4n(CCc5ccccc5)ncc24
#
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
 RCK  RCK  "~{N}-[(2-fluorophenyl)methyl]-6-(morpholin-4-ylmethylsulfanyl)-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine"
  ligand  61  34  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RCK
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
 RCK  C02  C  CR6   0   0.525   -2.6552  -27.9729  -10.4983
 RCK  C03  C  CR16  0  -0.403   -1.6035  -28.6614   -9.9296
 RCK  C04  C  CR16  0  -0.250   -1.8858  -29.6372   -8.9829
 RCK  C05  C  CR16  0  -0.256   -3.2019  -29.9003   -8.6332
 RCK  C06  C  CR16  0  -0.274   -4.2375  -29.1864   -9.2238
 RCK  C07  C  CR6   0  -0.113   -3.9832  -28.2002  -10.1693
 RCK  C08  C  CH2   0  -0.325   -5.0674  -27.3924  -10.8455
 RCK  C10  C  CR6   0   0.520   -6.7777  -26.9325   -9.1604
 RCK  C11  C  CR56  0  -0.239   -8.0917  -27.0612   -8.6510
 RCK  C12  C  CR56  0   0.605   -8.3597  -26.3330   -7.4927
 RCK  C15  C  CH2   0  -0.523  -11.3852  -24.9139   -6.6140
 RCK  C16  C  CR6   0   0.122  -12.1075  -24.2695   -5.4647
 RCK  C17  C  CR16  0  -0.311  -11.6665  -23.0581   -4.9388
 RCK  C18  C  CR16  0  -0.240  -12.3016  -22.4818   -3.8467
 RCK  C19  C  CR16  0  -0.269  -13.3910  -23.1140   -3.2627
 RCK  C20  C  CR16  0  -0.238  -13.8414  -24.3221   -3.7801
 RCK  C21  C  CR16  0  -0.301  -13.2031  -24.8942   -4.8720
 RCK  C23  C  CR15  0  -0.102   -9.3121  -27.7073   -8.9519
 RCK  C25  C  CR6   0   0.232   -6.3134  -25.5321   -7.4001
 RCK  C27  C  CH2   0  -0.434   -5.8078  -23.9036   -5.1862
 RCK  C29  C  CH2   0  -0.361   -7.8105  -22.6232   -4.6538
 RCK  C30  C  CH2   0  -0.179   -7.4779  -22.0104   -3.3025
 RCK  C32  C  CH2   0  -0.185   -5.6197  -20.9230   -4.2211
 RCK  C33  C  CH2   0  -0.341   -5.9177  -21.5136   -5.5924
 RCK  F01  F  F     0  -0.315   -2.3860  -27.0300  -11.4212
 RCK  N09  N  NH1   0  -0.665   -6.3766  -27.5583  -10.2712
 RCK  N13  N  NR5   0  -0.379   -9.6446  -26.5710   -7.1750
 RCK  N22  N  N     0  -0.254  -10.2234  -27.3995   -8.0633
 RCK  N24  N  N     0  -0.458   -7.4960  -25.5556   -6.8313
 RCK  N28  N  NT    0  -0.387   -6.6358  -22.7756   -5.4974
 RCK  N34  N  N     0  -0.503   -5.9132  -26.1575   -8.5127
 RCK  O31  O  O2    0  -0.482   -6.8024  -20.7791   -3.4607
 RCK  S26  S  S2    0   0.052   -5.0070  -24.6163   -6.6629
 RCK  H1   H  HCR6  0   0.276   -0.5855  -28.4378  -10.2215
 RCK  H2   H  HCR6  0   0.265   -1.0750  -30.1873   -8.5242
 RCK  H3   H  HCR6  0   0.258   -3.4265  -30.6611   -7.8976
 RCK  H4   H  HCR6  0   0.260   -5.2602  -29.4018   -8.9420
 RCK  H5   H  HCH2  0   0.268   -4.8026  -26.3342  -10.8301
 RCK  H6   H  HCH2  0   0.287   -5.1406  -27.6802  -11.8952
 RCK  H7   H  HCH2  0   0.269  -10.9488  -26.7711   -5.5824
 RCK  H8   H  HCH2  0   0.274   -9.7043  -25.5400   -5.4036
 RCK  H9   H  HCH2  0   0.257  -10.8274  -24.1621   -7.1766
 RCK  H10  H  HCH2  0   0.259  -12.0961  -25.3763   -7.3020
 RCK  H11  H  HCR6  0   0.253  -10.8193  -22.5568   -5.3924
 RCK  H12  H  HCR6  0   0.252  -11.9458  -21.5380   -3.4533
 RCK  H13  H  HCR6  0   0.253  -13.8891  -22.6671   -2.4120
 RCK  H14  H  HCR6  0   0.253  -14.6932  -24.8195   -3.3340
 RCK  H15  H  HCR6  0   0.248  -13.5626  -25.8353   -5.2729
 RCK  H16  H  HCR5  0   0.271   -9.5468  -28.3747   -9.7675
 RCK  H17  H  HCH2  0   0.289   -6.4000  -24.6899   -4.7213
 RCK  H18  H  HCH2  0   0.272   -4.9656  -23.6905   -4.5178
 RCK  H20  H  HCH2  0   0.253   -8.2976  -23.5918   -4.5242
 RCK  H21  H  HCH2  0   0.233   -8.3905  -21.8099   -2.7373
 RCK  H22  H  HCH2  0   0.201   -6.8681  -22.7110   -2.7117
 RCK  H23  H  HCH2  0   0.201   -4.8961  -21.5547   -3.6850
 RCK  H24  H  HCH2  0   0.235   -5.1754  -19.9306   -4.3200
 RCK  H25  H  HCH2  0   0.243   -4.9907  -21.6570   -6.1529
 RCK  H26  H  HCH2  0   0.241   -6.5300  -20.8096   -6.1648
 RCK  H27  H  HNH1  0   0.415   -7.0265  -28.1675  -10.7400
 RCK  C14  C  CH2   0  -0.299  -10.4122  -25.9789   -6.1061
 RCK  H19  H  HCH2  0   0.243   -8.5202  -21.9739   -5.1774

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
 RCK  F01  C02  single    1.347  0.020  1.347
 RCK  C02  C03  aromatic  1.380  0.020  1.380
 RCK  C02  C07  aromatic  1.387  0.020  1.387
 RCK  C08  C07  single    1.512  0.020  1.512
 RCK  C08  N09  single    1.439  0.020  1.439
 RCK  C03  C04  aromatic  1.389  0.020  1.389
 RCK  C07  C06  aromatic  1.390  0.020  1.390
 RCK  N09  C10  single    1.337  0.020  1.337
 RCK  C04  C05  aromatic  1.387  0.020  1.387
 RCK  C06  C05  aromatic  1.390  0.020  1.390
 RCK  C10  C11  aromatic  1.415  0.020  1.415
 RCK  C10  N34  aromatic  1.329  0.020  1.329
 RCK  C23  C11  aromatic  1.413  0.020  1.413
 RCK  C23  N22  aromatic  1.310  0.020  1.310
 RCK  C11  C12  aromatic  1.394  0.020  1.394
 RCK  N34  C25  aromatic  1.338  0.020  1.338
 RCK  N22  N13  aromatic  1.346  0.020  1.346
 RCK  C12  N13  aromatic  1.345  0.020  1.345
 RCK  C12  N24  aromatic  1.337  0.020  1.337
 RCK  C25  N24  aromatic  1.313  0.020  1.313
 RCK  C25  S26  single    1.757  0.020  1.757
 RCK  N13  C14  single    1.443  0.020  1.443
 RCK  S26  C27  single    1.825  0.020  1.825
 RCK  C14  C15  single    1.529  0.020  1.529
 RCK  C15  C16  single    1.503  0.020  1.503
 RCK  C21  C16  aromatic  1.394  0.020  1.394
 RCK  C21  C20  aromatic  1.388  0.020  1.388
 RCK  C16  C17  aromatic  1.392  0.020  1.392
 RCK  C33  N28  single    1.455  0.020  1.455
 RCK  C33  C32  single    1.523  0.020  1.523
 RCK  C27  N28  single    1.434  0.020  1.434
 RCK  N28  C29  single    1.454  0.020  1.454
 RCK  C20  C19  aromatic  1.389  0.020  1.389
 RCK  C17  C18  aromatic  1.389  0.020  1.389
 RCK  C32  O31  single    1.413  0.020  1.413
 RCK  C19  C18  aromatic  1.388  0.020  1.388
 RCK  C29  C30  single    1.521  0.020  1.521
 RCK  O31  C30  single    1.413  0.020  1.413
 RCK  C03  H1   single    0.930  0.020  1.080
 RCK  C04  H2   single    0.930  0.020  1.080
 RCK  C05  H3   single    0.930  0.020  1.080
 RCK  C06  H4   single    0.930  0.020  1.080
 RCK  C08  H5   single    0.970  0.020  1.090
 RCK  C08  H6   single    0.970  0.020  1.090
 RCK  C14  H7   single    0.970  0.020  1.090
 RCK  C14  H8   single    0.970  0.020  1.090
 RCK  C15  H9   single    0.970  0.020  1.090
 RCK  C15  H10  single    0.970  0.020  1.090
 RCK  C17  H11  single    0.930  0.020  1.080
 RCK  C18  H12  single    0.930  0.020  1.080
 RCK  C19  H13  single    0.930  0.020  1.080
 RCK  C20  H14  single    0.930  0.020  1.080
 RCK  C21  H15  single    0.930  0.020  1.080
 RCK  C23  H16  single    0.930  0.020  1.080
 RCK  C27  H17  single    0.970  0.020  1.090
 RCK  C27  H18  single    0.970  0.020  1.090
 RCK  C29  H19  single    0.970  0.020  1.090
 RCK  C29  H20  single    0.970  0.020  1.090
 RCK  C30  H21  single    0.970  0.020  1.090
 RCK  C30  H22  single    0.970  0.020  1.090
 RCK  C32  H23  single    0.970  0.020  1.090
 RCK  C32  H24  single    0.970  0.020  1.090
 RCK  C33  H25  single    0.970  0.020  1.090
 RCK  C33  H26  single    0.970  0.020  1.090
 RCK  N09  H27  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
 RCK  F01  C02  C07  117.96  3.000
 RCK  C07  C02  C03  123.39  3.000
 RCK  F01  C02  C03  118.65  3.000
 RCK  H1   C03  C04  121.35  3.000
 RCK  H1   C03  C02  120.18  3.000
 RCK  C04  C03  C02  118.47  3.000
 RCK  H2   C04  C05  120.52  3.000
 RCK  H2   C04  C03  119.61  3.000
 RCK  C05  C04  C03  119.87  3.000
 RCK  H3   C05  C06  119.71  3.000
 RCK  H3   C05  C04  120.12  3.000
 RCK  C06  C05  C04  120.17  3.000
 RCK  H4   C06  C07  119.42  3.000
 RCK  H4   C06  C05  119.42  3.000
 RCK  C07  C06  C05  121.16  3.000
 RCK  C08  C07  C06  123.53  3.000
 RCK  C06  C07  C02  116.93  3.000
 RCK  C08  C07  C02  119.54  3.000
 RCK  H6   C08  H5   106.60  3.000
 RCK  H6   C08  N09  107.01  3.000
 RCK  H5   C08  N09  109.09  3.000
 RCK  H6   C08  C07  109.73  3.000
 RCK  H5   C08  C07  109.75  3.000
 RCK  N09  C08  C07  114.35  3.000
 RCK  N34  C10  N09  118.86  3.000
 RCK  N34  C10  C11  118.77  3.000
 RCK  N09  C10  C11  122.36  3.000
 RCK  C23  C11  C12  104.46  3.000
 RCK  C12  C11  C10  115.47  3.000
 RCK  C23  C11  C10  140.06  3.000
 RCK  N24  C12  N13  127.10  3.000
 RCK  N24  C12  C11  126.20  3.000
 RCK  N13  C12  C11  106.71  3.000
 RCK  H10  C15  H9   107.43  3.000
 RCK  H10  C15  C16  110.52  3.000
 RCK  H9   C15  C16  110.14  3.000
 RCK  H10  C15  C14  109.17  3.000
 RCK  H9   C15  C14  109.00  3.000
 RCK  C16  C15  C14  110.52  3.000
 RCK  C21  C16  C17  118.58  3.000
 RCK  C17  C16  C15  120.65  3.000
 RCK  C21  C16  C15  120.73  3.000
 RCK  H11  C17  C18  119.65  3.000
 RCK  H11  C17  C16  119.47  3.000
 RCK  C18  C17  C16  120.89  3.000
 RCK  H12  C18  C19  120.13  3.000
 RCK  H12  C18  C17  119.82  3.000
 RCK  C19  C18  C17  120.05  3.000
 RCK  H13  C19  C20  120.17  3.000
 RCK  H13  C19  C18  120.25  3.000
 RCK  C20  C19  C18  119.58  3.000
 RCK  H14  C20  C21  119.77  3.000
 RCK  H14  C20  C19  120.08  3.000
 RCK  C21  C20  C19  120.15  3.000
 RCK  H15  C21  C20  119.74  3.000
 RCK  H15  C21  C16  119.51  3.000
 RCK  C20  C21  C16  120.75  3.000
 RCK  H16  C23  N22  120.44  3.000
 RCK  H16  C23  C11  129.14  3.000
 RCK  N22  C23  C11  110.42  3.000
 RCK  S26  C25  N34  111.73  3.000
 RCK  S26  C25  N24  119.82  3.000
 RCK  N34  C25  N24  128.44  3.000
 RCK  H18  C27  H17  107.34  3.000
 RCK  H18  C27  S26  103.43  3.000
 RCK  H17  C27  S26  107.59  3.000
 RCK  H18  C27  N28  115.03  3.000
 RCK  H17  C27  N28  110.30  3.000
 RCK  S26  C27  N28  112.65  3.000
 RCK  H20  C29  H19  107.07  3.000
 RCK  H20  C29  N28  109.65  3.000
 RCK  H19  C29  N28  107.95  3.000
 RCK  H20  C29  C30  110.46  3.000
 RCK  H19  C29  C30  109.13  3.000
 RCK  N28  C29  C30  112.40  3.000
 RCK  H22  C30  H21  107.58  3.000
 RCK  H22  C30  O31  110.47  3.000
 RCK  H21  C30  O31  107.30  3.000
 RCK  H22  C30  C29  109.98  3.000
 RCK  H21  C30  C29  110.56  3.000
 RCK  O31  C30  C29  110.86  3.000
 RCK  H24  C32  H23  107.37  3.000
 RCK  H24  C32  O31  107.26  3.000
 RCK  H23  C32  O31  110.29  3.000
 RCK  H24  C32  C33  110.53  3.000
 RCK  H23  C32  C33  110.18  3.000
 RCK  O31  C32  C33  111.11  3.000
 RCK  H26  C33  H25  106.90  3.000
 RCK  H26  C33  N28  108.42  3.000
 RCK  H25  C33  N28  109.78  3.000
 RCK  H26  C33  C32  109.33  3.000
 RCK  H25  C33  C32  110.29  3.000
 RCK  N28  C33  C32  111.98  3.000
 RCK  H27  N09  C10  118.47  3.000
 RCK  H27  N09  C08  118.11  3.000
 RCK  C10  N09  C08  123.41  3.000
 RCK  N22  N13  C14  120.85  3.000
 RCK  C14  N13  C12  127.64  3.000
 RCK  N22  N13  C12  111.34  3.000
 RCK  N13  N22  C23  107.06  3.000
 RCK  C25  N24  C12  112.21  3.000
 RCK  C33  N28  C29  110.22  3.000
 RCK  C29  N28  C27  115.03  3.000
 RCK  C33  N28  C27  114.31  3.000
 RCK  C25  N34  C10  118.90  3.000
 RCK  C32  O31  C30  111.81  3.000
 RCK  C27  S26  C25  102.52  3.000
 RCK  H8   C14  H7   107.61  3.000
 RCK  H8   C14  N13  107.29  3.000
 RCK  H7   C14  N13  108.62  3.000
 RCK  H8   C14  C15  110.30  3.000
 RCK  H7   C14  C15  110.63  3.000
 RCK  N13  C14  C15  112.22  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
 RCK  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 RCK  CONST_02  C05  C06  C07  C02     0.00   0.0  0
 RCK  CONST_03  C06  C07  C02  C03     0.00   0.0  0
 RCK  CONST_04  C06  C05  C04  C03     0.00   0.0  0
 RCK  CONST_05  C07  C02  C03  C04     0.00   0.0  0
 RCK  CONST_06  C07  C06  C05  C04     0.00   0.0  0
 RCK  CONST_07  N22  C23  C11  C10   180.00   0.0  0
 RCK  CONST_08  N13  C12  C11  C10   180.00   0.0  0
 RCK  CONST_09  N24  C12  C11  C10     0.00   0.0  0
 RCK  CONST_10  N24  C25  N34  C10     0.00   0.0  0
 RCK  CONST_11  C25  N34  C10  C11     0.00   0.0  0
 RCK  CONST_12  N13  N22  C23  C11     0.00   0.0  0
 RCK  CONST_13  N22  N13  C12  C11     0.00   0.0  0
 RCK  CONST_14  C25  N24  C12  C11     0.00   0.0  0
 RCK  CONST_15  N34  C10  C11  C12     0.00   0.0  0
 RCK  CONST_16  N22  C23  C11  C12     0.00   0.0  0
 RCK  CONST_17  C23  N22  N13  C12     0.00   0.0  0
 RCK  CONST_18  N34  C25  N24  C12     0.00   0.0  0
 RCK  CONST_19  C19  C20  C21  C16     0.00   0.0  0
 RCK  CONST_20  C19  C18  C17  C16     0.00   0.0  0
 RCK  CONST_21  C20  C21  C16  C17     0.00   0.0  0
 RCK  CONST_22  C20  C19  C18  C17     0.00   0.0  0
 RCK  CONST_23  C21  C16  C17  C18     0.00   0.0  0
 RCK  CONST_24  C21  C20  C19  C18     0.00   0.0  0
 RCK  CONST_25  N34  C10  C11  C23   180.00   0.0  0
 RCK  CONST_26  N13  C12  C11  C23     0.00   0.0  0
 RCK  CONST_27  N24  C12  C11  C23   180.00   0.0  0
 RCK  CONST_28  N13  C12  N24  C25   180.00   0.0  0
 RCK  CONST_29  N24  C12  N13  N22   180.00   0.0  0
 RCK  CONST_30  C08  C07  C02  C03   180.00   0.0  0
 RCK  CONST_31  F01  C02  C03  C04   180.00   0.0  0
 RCK  CONST_32  C08  C07  C06  C05   180.00   0.0  0
 RCK  CONST_33  F01  C02  C07  C06   180.00   0.0  0
 RCK  CONST_34  S26  C25  N34  C10   180.00   0.0  0
 RCK  CONST_35  C14  N13  C12  C11   180.00   0.0  0
 RCK  CONST_36  N09  C10  C11  C12   180.00   0.0  0
 RCK  CONST_37  S26  C25  N24  C12   180.00   0.0  0
 RCK  CONST_38  C23  N22  N13  C14   180.00   0.0  0
 RCK  CONST_39  N24  C12  N13  C14     0.00   0.0  0
 RCK  CONST_40  C20  C21  C16  C15   180.00   0.0  0
 RCK  CONST_41  C18  C17  C16  C15   180.00   0.0  0
 RCK  CONST_42  N09  C10  C11  C23     0.00   0.0  0
 RCK  CONST_43  N09  C10  N34  C25   180.00   0.0  0
 RCK  CONST_44  H2   C04  C03  C02   180.00   0.0  0
 RCK  CONST_45  H4   C06  C07  C02   180.00   0.0  0
 RCK  CONST_46  H3   C05  C04  C03   180.00   0.0  0
 RCK  CONST_47  H4   C06  C05  C04   180.00   0.0  0
 RCK  CONST_48  H1   C03  C04  C05   180.00   0.0  0
 RCK  CONST_49  H2   C04  C05  C06   180.00   0.0  0
 RCK  CONST_50  H1   C03  C02  C07   180.00   0.0  0
 RCK  CONST_51  H3   C05  C06  C07   180.00   0.0  0
 RCK  CONST_52  H16  C23  C11  C10     0.00   0.0  0
 RCK  CONST_53  H16  C23  C11  C12   180.00   0.0  0
 RCK  CONST_54  H14  C20  C21  C16   180.00   0.0  0
 RCK  CONST_55  H12  C18  C17  C16   180.00   0.0  0
 RCK  CONST_56  H15  C21  C16  C17   180.00   0.0  0
 RCK  CONST_57  H13  C19  C18  C17   180.00   0.0  0
 RCK  CONST_58  H14  C20  C19  C18   180.00   0.0  0
 RCK  CONST_59  H15  C21  C20  C19   180.00   0.0  0
 RCK  CONST_60  H11  C17  C18  C19   180.00   0.0  0
 RCK  CONST_61  H12  C18  C19  C20   180.00   0.0  0
 RCK  CONST_62  H11  C17  C16  C21   180.00   0.0  0
 RCK  CONST_63  H13  C19  C20  C21   180.00   0.0  0
 RCK  CONST_64  H16  C23  N22  N13   180.00   0.0  0
 RCK  CONST_65  C11  C10  N09  C08   180.00   0.0  0
 RCK  CONST_66  N34  C10  N09  C08     0.00   0.0  0
 RCK  CONST_67  H27  N09  C10  C11     0.00   0.0  0
 RCK  CONST_68  H27  N09  C10  N34   180.00   0.0  0
 RCK  Var_01    C32  C33  N28  C29    52.11  30.0  1
 RCK  Var_02    C32  O31  C30  C29   -57.32  30.0  1
 RCK  Var_03    C33  N28  C29  C30   -52.25  30.0  1
 RCK  Var_04    C33  C32  O31  C30    57.57  30.0  1
 RCK  Var_05    O31  C32  C33  N28   -55.13  30.0  1
 RCK  Var_06    O31  C30  C29  N28    55.01  30.0  1
 RCK  Var_07    C32  C33  N28  C27   -79.27  30.0  1
 RCK  Var_08    C30  C29  N28  C27    78.75  30.0  1
 RCK  Var_09    H25  C33  N28  C29   174.97  30.0  1
 RCK  Var_10    H26  C33  N28  C29   -68.59  30.0  1
 RCK  Var_11    H23  C32  O31  C30   -64.91  30.0  1
 RCK  Var_12    H24  C32  O31  C30   178.47  30.0  1
 RCK  Var_13    H21  C30  O31  C32  -178.15  30.0  1
 RCK  Var_14    H22  C30  O31  C32    64.86  30.0  1
 RCK  Var_15    H19  C29  N28  C33    68.16  30.0  1
 RCK  Var_16    H20  C29  N28  C33  -175.52  30.0  1
 RCK  Var_17    H23  C32  C33  N28    67.41  30.0  1
 RCK  Var_18    H24  C32  C33  N28  -174.09  30.0  1
 RCK  Var_19    H21  C30  C29  N28   173.88  30.0  1
 RCK  Var_20    H22  C30  C29  N28   -67.46  30.0  1
 RCK  Var_21    H25  C33  C32  O31  -177.69  30.0  1
 RCK  Var_22    H26  C33  C32  O31    65.04  30.0  1
 RCK  Var_23    H19  C29  C30  O31   -64.72  30.0  1
 RCK  Var_24    H20  C29  C30  O31   177.83  30.0  1
 RCK  Var_25    N09  C08  C07  C02  -170.30  30.0  2
 RCK  Var_26    N09  C08  C07  C06    10.20  30.0  2
 RCK  Var_27    C10  N09  C08  C07    79.90  30.0  3
 RCK  Var_28    C15  C14  N13  C12   103.82  30.0  2
 RCK  Var_29    C21  C16  C15  C14   -80.53  30.0  2
 RCK  Var_30    C17  C16  C15  C14    97.15  30.0  2
 RCK  Var_31    N22  N13  C14  C15   -71.05  30.0  1
 RCK  Var_32    N13  C14  C15  C16  -176.82  30.0  2
 RCK  Var_33    N28  C27  S26  C25   -77.58  30.0  3
 RCK  Var_34    N34  C25  S26  C27  -179.19  30.0  2
 RCK  Var_35    N24  C25  S26  C27    -0.45  30.0  2
 RCK  Var_36    S26  C27  N28  C29   147.08  30.0  1
 RCK  Var_37    S26  C27  N28  C33   -83.91  30.0  1
 RCK  Var_38    H5   C08  C07  C02   -47.36  30.0  2
 RCK  Var_39    H6   C08  C07  C02    69.47  30.0  2
 RCK  Var_40    H5   C08  C07  C06   133.15  30.0  2
 RCK  Var_41    H6   C08  C07  C06  -110.02  30.0  2
 RCK  Var_42    H7   C14  N13  C12  -133.55  30.0  2
 RCK  Var_43    H8   C14  N13  C12   -17.49  30.0  2
 RCK  Var_44    H9   C15  C16  C17   -23.34  30.0  3
 RCK  Var_45    H10  C15  C16  C17  -141.89  30.0  3
 RCK  Var_46    H9   C15  C16  C21   158.97  30.0  3
 RCK  Var_47    H10  C15  C16  C21    40.43  30.0  3
 RCK  Var_48    H25  C33  N28  C27    43.59  30.0  1
 RCK  Var_49    H26  C33  N28  C27   160.03  30.0  1
 RCK  Var_50    H19  C29  N28  C27  -160.84  30.0  1
 RCK  Var_51    H20  C29  N28  C27   -44.52  30.0  1
 RCK  Var_52    H17  C27  N28  C29    26.85  30.0  1
 RCK  Var_53    H18  C27  N28  C29   -94.72  30.0  1
 RCK  Var_54    H17  C27  N28  C33   155.85  30.0  1
 RCK  Var_55    H18  C27  N28  C33    34.29  30.0  1
 RCK  Var_56    H7   C14  N13  N22    51.58  30.0  2
 RCK  Var_57    H8   C14  N13  N22   167.64  30.0  2
 RCK  Var_58    H27  N09  C08  C07  -101.03  30.0  3
 RCK  Var_59    H5   C08  N09  C10   -43.40  30.0  2
 RCK  Var_60    H6   C08  N09  C10  -158.37  30.0  2
 RCK  Var_61    H7   C14  C15  C16    61.69  30.0  2
 RCK  Var_62    H8   C14  C15  C16   -57.26  30.0  2
 RCK  Var_63    H17  C27  S26  C25    44.20  30.0  3
 RCK  Var_64    H18  C27  S26  C25   157.60  30.0  3
 RCK  Var_65    H9   C15  C14  N13   -55.65  30.0  3
 RCK  Var_66    H10  C15  C14  N13    61.42  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
 RCK  plan-1  C02  0.020
 RCK  plan-1  C03  0.020
 RCK  plan-1  C04  0.020
 RCK  plan-1  C05  0.020
 RCK  plan-1  C06  0.020
 RCK  plan-1  C07  0.020
 RCK  plan-1  C08  0.020
 RCK  plan-1  F01  0.020
 RCK  plan-1  H1   0.020
 RCK  plan-1  H2   0.020
 RCK  plan-1  H3   0.020
 RCK  plan-1  H4   0.020
 RCK  plan-2  C15  0.020
 RCK  plan-2  C16  0.020
 RCK  plan-2  C17  0.020
 RCK  plan-2  C18  0.020
 RCK  plan-2  C19  0.020
 RCK  plan-2  C20  0.020
 RCK  plan-2  C21  0.020
 RCK  plan-2  H11  0.020
 RCK  plan-2  H12  0.020
 RCK  plan-2  H13  0.020
 RCK  plan-2  H14  0.020
 RCK  plan-2  H15  0.020
 RCK  plan-3  C10  0.020
 RCK  plan-3  C11  0.020
 RCK  plan-3  C12  0.020
 RCK  plan-3  C23  0.020
 RCK  plan-3  C25  0.020
 RCK  plan-3  N09  0.020
 RCK  plan-3  N13  0.020
 RCK  plan-3  N22  0.020
 RCK  plan-3  N24  0.020
 RCK  plan-3  N34  0.020
 RCK  plan-3  S26  0.020
 RCK  plan-3  H16  0.020
 RCK  plan-3  C14  0.020
 RCK  plan-4  C08  0.020
 RCK  plan-4  C10  0.020
 RCK  plan-4  N09  0.020
 RCK  plan-4  H27  0.020

