# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 13:28:42 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: (3'R)-N-(cyclopropylmethyl)-1'-[(2-fluorophenyl)methyl]-4-methyl-5H,7H-spiro[pyrano[4,3-d]pyrimidine-8,3'-pyrrolidin]-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(NCC2CC2)nc3c1COC[C@@]34CCN(Cc5ccccc5F)C4
#
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
 7U2  7U2  "(3'R)-N-(cyclopropylmethyl)-1'-[(2-fluorophenyl)methyl]-4-methyl-5H,7H-spiro[pyrano[4,3-d]pyrimidine-8,3'-pyrrolidin]-2-amine"
  ligand  55  28  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7U2
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
 7U2  C4   C  CR66  0   0.341  24.2625  -4.0284  -18.8536
 7U2  C5   C  CR66  0  -0.138  25.0305  -4.1848  -19.9992
 7U2  C6   C  CR6   0   0.263  26.2732  -3.5422  -20.0004
 7U2  N1   N  N     0  -0.483  26.7067  -2.8523  -18.9583
 7U2  N3   N  N     0  -0.474  24.6907  -3.3324  -17.8091
 7U2  C2   C  CR6   0   0.569  25.8981  -2.7823  -17.8928
 7U2  CAA  C  C     0  -0.220  22.8993  -4.6720  -18.7664
 7U2  CAE  C  CH3   0  -0.751  27.1653  -3.6104  -21.1995
 7U2  CAJ  C  CH2   0  -0.312  25.5539  -1.7685  -15.6737
 7U2  CAK  C  CH1   0  -0.255  24.5796  -0.6448  -15.9244
 7U2  CAL  C  CH2   0  -0.484  25.0537   0.7727  -15.8515
 7U2  CAM  C  CH2   0  -0.487  24.1532   0.2248  -14.7839
 7U2  CAN  C  C     0  -0.205  24.5269  -4.9581  -21.1860
 7U2  CAP  C  C     0  -0.189  22.4217  -4.9646  -20.1828
 7U2  CAQ  C  CH2   0  -0.230  21.8860  -3.8064  -17.9993
 7U2  CAT  C  CR6   0  -0.109  21.2347  -4.0419  -14.2998
 7U2  CAU  C  CR6   0   0.502  21.7463  -3.6372  -13.0765
 7U2  CAW  C  CR16  0  -0.402  21.3346  -4.1731  -11.8698
 7U2  CAX  C  CR16  0  -0.252  20.3625  -5.1616  -11.8746
 7U2  CAY  C  CR16  0  -0.256  19.8234  -5.5944  -13.0795
 7U2  CAZ  C  CR16  0  -0.264  20.2594  -5.0377  -14.2718
 7U2  CBA  C  CH2   0  -0.256  22.7540  -5.4241  -16.4885
 7U2  CBB  C  CH2   0  -0.443  22.9862  -5.9431  -17.8951
 7U2  FAV  F  F     0  -0.315  22.6898  -2.6754  -13.0461
 7U2  NAI  N  NH1   0  -0.654  26.3653  -2.1059  -16.8210
 7U2  NAR  N  NR5   0  -0.429  21.7457  -4.3927  -16.6679
 7U2  OAO  O  O     0  -0.474  23.3803  -5.7130  -20.8889
 7U2  H1   H  HCH3  0   0.259  28.0595  -3.0095  -21.0515
 7U2  H2   H  HCH3  0   0.258  27.4700  -4.6398  -21.4000
 7U2  H3   H  HCH3  0   0.255  26.6496  -3.2552  -22.0938
 7U2  H4   H  HCH2  0   0.248  25.0228  -2.6604  -15.3372
 7U2  H5   H  HCH2  0   0.247  26.2363  -1.4901  -14.8678
 7U2  H6   H  HCH1  0   0.256  23.8224  -0.8614  -16.6712
 7U2  H7   H  HCH2  0   0.241  26.0927   0.9466  -15.5965
 7U2  H8   H  HCH2  0   0.247  24.6435   1.4898  -16.5510
 7U2  H9   H  HCH2  0   0.241  24.5846   0.0300  -13.8091
 7U2  H10  H  HCH2  0   0.248  23.1255   0.5632  -14.7530
 7U2  H11  H  H     0   0.246  25.2850  -5.6614  -21.5409
 7U2  H12  H  H     0   0.219  24.3264  -4.2648  -22.0185
 7U2  H13  H  H     0   0.220  22.1922  -4.0243  -20.7071
 7U2  H14  H  H     0   0.244  21.5035  -5.5550  -20.1517
 7U2  H15  H  HCH2  0   0.230  22.2169  -2.7642  -17.9584
 7U2  H16  H  HCH2  0   0.228  20.9195  -3.8103  -18.5172
 7U2  H17  H  HCH2  0   0.237  22.6318  -2.8974  -15.4728
 7U2  H18  H  HCH2  0   0.259  20.9445  -2.6571  -15.8799
 7U2  H19  H  HCR6  0   0.273  21.7713  -3.8205  -10.9443
 7U2  H20  H  HCR6  0   0.263  20.0312  -5.5909  -10.9385
 7U2  H21  H  HCR6  0   0.255  19.0656  -6.3665  -13.0905
 7U2  H22  H  HCR6  0   0.257  19.8490  -5.3823  -15.2124
 7U2  H23  H  HCH2  0   0.230  22.3999  -6.2107  -15.8175
 7U2  H24  H  HCH2  0   0.205  23.6853  -5.0275  -16.0598
 7U2  H25  H  HCH2  0   0.242  22.1853  -6.6323  -18.1775
 7U2  H26  H  HCH2  0   0.248  23.9303  -6.4786  -17.9958
 7U2  H27  H  HNH1  0   0.385  27.2080  -1.5758  -16.9706
 7U2  CAS  C  CH2   0  -0.336  21.6754  -3.4234  -15.6027

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
 7U2  CAE  C6   single    1.496  0.020  1.496
 7U2  CAN  OAO  single    1.405  0.020  1.405
 7U2  CAN  C5   single    1.503  0.020  1.503
 7U2  OAO  CAP  single    1.406  0.020  1.406
 7U2  C6   C5   aromatic  1.399  0.020  1.399
 7U2  C6   N1   aromatic  1.323  0.020  1.323
 7U2  C5   C4   aromatic  1.388  0.020  1.388
 7U2  N1   C2   aromatic  1.339  0.020  1.339
 7U2  CAP  CAA  single    1.523  0.020  1.523
 7U2  C4   CAA  single    1.510  0.020  1.510
 7U2  C4   N3   aromatic  1.326  0.020  1.326
 7U2  CAA  CAQ  single    1.538  0.020  1.538
 7U2  CAA  CBB  single    1.544  0.020  1.544
 7U2  C2   N3   aromatic  1.330  0.020  1.330
 7U2  C2   NAI  single    1.351  0.020  1.351
 7U2  CAQ  NAR  single    1.461  0.020  1.461
 7U2  NAI  CAJ  single    1.445  0.020  1.445
 7U2  CBB  CBA  single    1.517  0.020  1.517
 7U2  NAR  CAS  single    1.442  0.020  1.442
 7U2  NAR  CBA  single    1.453  0.020  1.453
 7U2  CAS  CAT  single    1.508  0.020  1.508
 7U2  CAJ  CAK  single    1.508  0.020  1.508
 7U2  CAL  CAK  single    1.497  0.020  1.497
 7U2  CAL  CAM  single    1.500  0.020  1.500
 7U2  CAK  CAM  single    1.496  0.020  1.496
 7U2  CAT  CAZ  aromatic  1.394  0.020  1.394
 7U2  CAT  CAU  aromatic  1.386  0.020  1.386
 7U2  CAZ  CAY  aromatic  1.386  0.020  1.386
 7U2  FAV  CAU  single    1.348  0.020  1.348
 7U2  CAU  CAW  aromatic  1.383  0.020  1.383
 7U2  CAY  CAX  aromatic  1.389  0.020  1.389
 7U2  CAW  CAX  aromatic  1.386  0.020  1.386
 7U2  CAE  H1   single    0.970  0.020  1.090
 7U2  CAE  H2   single    0.970  0.020  1.090
 7U2  CAE  H3   single    0.970  0.020  1.090
 7U2  CAJ  H4   single    0.970  0.020  1.090
 7U2  CAJ  H5   single    0.970  0.020  1.090
 7U2  CAK  H6   single    0.970  0.020  1.090
 7U2  CAL  H7   single    0.970  0.020  1.090
 7U2  CAL  H8   single    0.970  0.020  1.090
 7U2  CAM  H9   single    0.970  0.020  1.090
 7U2  CAM  H10  single    0.970  0.020  1.090
 7U2  CAN  H11  single    0.970  0.020  1.090
 7U2  CAN  H12  single    0.970  0.020  1.090
 7U2  CAP  H13  single    0.970  0.020  1.090
 7U2  CAP  H14  single    0.970  0.020  1.090
 7U2  CAQ  H15  single    0.970  0.020  1.090
 7U2  CAQ  H16  single    0.970  0.020  1.090
 7U2  CAS  H17  single    0.970  0.020  1.090
 7U2  CAS  H18  single    0.970  0.020  1.090
 7U2  CAW  H19  single    0.930  0.020  1.080
 7U2  CAX  H20  single    0.930  0.020  1.080
 7U2  CAY  H21  single    0.930  0.020  1.080
 7U2  CAZ  H22  single    0.930  0.020  1.080
 7U2  CBA  H23  single    0.970  0.020  1.090
 7U2  CBA  H24  single    0.970  0.020  1.090
 7U2  CBB  H25  single    0.970  0.020  1.090
 7U2  CBB  H26  single    0.970  0.020  1.090
 7U2  NAI  H27  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
 7U2  CAA  C4   N3   118.01  3.000
 7U2  N3   C4   C5   122.04  3.000
 7U2  CAA  C4   C5   119.95  3.000
 7U2  CAN  C5   C6   122.22  3.000
 7U2  C6   C5   C4   116.13  3.000
 7U2  CAN  C5   C4   121.61  3.000
 7U2  CAE  C6   N1   117.37  3.000
 7U2  N1   C6   C5   122.00  3.000
 7U2  CAE  C6   C5   120.63  3.000
 7U2  C2   N1   C6   117.14  3.000
 7U2  C2   N3   C4   117.44  3.000
 7U2  NAI  C2   N3   118.12  3.000
 7U2  NAI  C2   N1   116.66  3.000
 7U2  N3   C2   N1   125.22  3.000
 7U2  CBB  CAA  CAQ  102.65  3.000
 7U2  CBB  CAA  CAP  112.61  3.000
 7U2  CAQ  CAA  CAP  111.43  3.000
 7U2  CBB  CAA  C4   109.44  3.000
 7U2  CAQ  CAA  C4   112.57  3.000
 7U2  CAP  CAA  C4   108.13  3.000
 7U2  H3   CAE  H2   106.74  3.000
 7U2  H3   CAE  H1   108.67  3.000
 7U2  H2   CAE  H1   108.45  3.000
 7U2  H3   CAE  C6   111.10  3.000
 7U2  H2   CAE  C6   110.89  3.000
 7U2  H1   CAE  C6   110.86  3.000
 7U2  H5   CAJ  H4   106.56  3.000
 7U2  H5   CAJ  NAI  107.13  3.000
 7U2  H4   CAJ  NAI  109.10  3.000
 7U2  H5   CAJ  CAK  109.66  3.000
 7U2  H4   CAJ  CAK  110.23  3.000
 7U2  NAI  CAJ  CAK  113.87  3.000
 7U2  H6   CAK  CAM  116.20  3.000
 7U2  H6   CAK  CAL  116.33  3.000
 7U2  CAM  CAK  CAL   60.17  3.000
 7U2  H6   CAK  CAJ  114.61  3.000
 7U2  CAM  CAK  CAJ  119.37  3.000
 7U2  CAL  CAK  CAJ  119.54  3.000
 7U2  H8   CAL  H7   114.14  3.000
 7U2  H8   CAL  CAM  118.32  3.000
 7U2  H7   CAL  CAM  117.81  3.000
 7U2  H8   CAL  CAK  118.42  3.000
 7U2  H7   CAL  CAK  117.84  3.000
 7U2  CAM  CAL  CAK   59.91  3.000
 7U2  H10  CAM  H9   114.11  3.000
 7U2  H10  CAM  CAL  118.43  3.000
 7U2  H9   CAM  CAL  117.83  3.000
 7U2  H10  CAM  CAK  118.30  3.000
 7U2  H9   CAM  CAK  117.89  3.000
 7U2  CAL  CAM  CAK   59.92  3.000
 7U2  H12  CAN  H11  106.60  3.000
 7U2  H12  CAN  OAO  110.46  3.000
 7U2  H11  CAN  OAO  106.79  3.000
 7U2  H12  CAN  C5   109.50  3.000
 7U2  H11  CAN  C5   110.79  3.000
 7U2  OAO  CAN  C5   112.51  3.000
 7U2  H14  CAP  H13  107.46  3.000
 7U2  H14  CAP  OAO  107.44  3.000
 7U2  H13  CAP  OAO  110.95  3.000
 7U2  H14  CAP  CAA  109.94  3.000
 7U2  H13  CAP  CAA  110.13  3.000
 7U2  OAO  CAP  CAA  110.82  3.000
 7U2  H16  CAQ  H15  106.71  3.000
 7U2  H16  CAQ  NAR  110.13  3.000
 7U2  H15  CAQ  NAR  112.16  3.000
 7U2  H16  CAQ  CAA  110.07  3.000
 7U2  H15  CAQ  CAA  110.83  3.000
 7U2  NAR  CAQ  CAA  106.97  3.000
 7U2  CAZ  CAT  CAU  116.68  3.000
 7U2  CAU  CAT  CAS  122.33  3.000
 7U2  CAZ  CAT  CAS  120.98  3.000
 7U2  FAV  CAU  CAW  117.73  3.000
 7U2  CAW  CAU  CAT  123.15  3.000
 7U2  FAV  CAU  CAT  119.12  3.000
 7U2  H19  CAW  CAX  121.20  3.000
 7U2  H19  CAW  CAU  119.98  3.000
 7U2  CAX  CAW  CAU  118.82  3.000
 7U2  H20  CAX  CAY  120.53  3.000
 7U2  H20  CAX  CAW  119.65  3.000
 7U2  CAY  CAX  CAW  119.82  3.000
 7U2  H21  CAY  CAZ  119.87  3.000
 7U2  H21  CAY  CAX  120.20  3.000
 7U2  CAZ  CAY  CAX  119.93  3.000
 7U2  H22  CAZ  CAY  120.02  3.000
 7U2  H22  CAZ  CAT  118.36  3.000
 7U2  CAY  CAZ  CAT  121.61  3.000
 7U2  H24  CBA  H23  107.14  3.000
 7U2  H24  CBA  NAR  112.33  3.000
 7U2  H23  CBA  NAR  111.21  3.000
 7U2  H24  CBA  CBB  110.81  3.000
 7U2  H23  CBA  CBB  111.87  3.000
 7U2  NAR  CBA  CBB  103.56  3.000
 7U2  H26  CBB  H25  107.51  3.000
 7U2  H26  CBB  CBA  112.73  3.000
 7U2  H25  CBB  CBA  110.05  3.000
 7U2  H26  CBB  CAA  113.65  3.000
 7U2  H25  CBB  CAA  109.39  3.000
 7U2  CBA  CBB  CAA  103.47  3.000
 7U2  H27  NAI  CAJ  117.72  3.000
 7U2  H27  NAI  C2   115.80  3.000
 7U2  CAJ  NAI  C2   123.55  3.000
 7U2  CBA  NAR  CAS  114.81  3.000
 7U2  CBA  NAR  CAQ  109.30  3.000
 7U2  CAS  NAR  CAQ  114.07  3.000
 7U2  CAP  OAO  CAN  112.12  3.000
 7U2  H18  CAS  H17  106.02  3.000
 7U2  H18  CAS  NAR  108.42  3.000
 7U2  H17  CAS  NAR  111.51  3.000
 7U2  H18  CAS  CAT  108.10  3.000
 7U2  H17  CAS  CAT  110.39  3.000
 7U2  NAR  CAS  CAT  112.13  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
 7U2  CONST_01  N1   C6   C5   C4      0.00   0.0  0
 7U2  CONST_02  N1   C2   N3   C4      0.00   0.0  0
 7U2  CONST_03  C2   N1   C6   C5      0.00   0.0  0
 7U2  CONST_04  C2   N3   C4   C5      0.00   0.0  0
 7U2  CONST_05  N3   C4   C5   C6      0.00   0.0  0
 7U2  CONST_06  N3   C2   N1   C6      0.00   0.0  0
 7U2  CONST_07  CAX  CAY  CAZ  CAT     0.00   0.0  0
 7U2  CONST_08  CAX  CAW  CAU  CAT     0.00   0.0  0
 7U2  CONST_09  CAY  CAZ  CAT  CAU     0.00   0.0  0
 7U2  CONST_10  CAY  CAX  CAW  CAU     0.00   0.0  0
 7U2  CONST_11  CAZ  CAT  CAU  CAW     0.00   0.0  0
 7U2  CONST_12  CAZ  CAY  CAX  CAW     0.00   0.0  0
 7U2  CONST_13  CAA  C4   C5   C6    180.00   0.0  0
 7U2  CONST_14  CAA  C4   N3   C2    180.00   0.0  0
 7U2  CONST_15  CAN  C5   C4   CAA     0.00   0.0  0
 7U2  CONST_16  CAE  C6   C5   C4    180.00   0.0  0
 7U2  CONST_17  NAI  C2   N3   C4    180.00   0.0  0
 7U2  CONST_18  NAI  C2   N1   C6    180.00   0.0  0
 7U2  CONST_19  CAE  C6   N1   C2    180.00   0.0  0
 7U2  CONST_20  CAN  C5   C6   CAE     0.00   0.0  0
 7U2  CONST_21  CAY  CAZ  CAT  CAS   180.00   0.0  0
 7U2  CONST_22  CAW  CAU  CAT  CAS   180.00   0.0  0
 7U2  CONST_23  FAV  CAU  CAW  CAX   180.00   0.0  0
 7U2  CONST_24  FAV  CAU  CAT  CAZ   180.00   0.0  0
 7U2  CONST_25  H21  CAY  CAZ  CAT   180.00   0.0  0
 7U2  CONST_26  H19  CAW  CAU  CAT   180.00   0.0  0
 7U2  CONST_27  H22  CAZ  CAT  CAU   180.00   0.0  0
 7U2  CONST_28  H20  CAX  CAW  CAU   180.00   0.0  0
 7U2  CONST_29  H21  CAY  CAX  CAW   180.00   0.0  0
 7U2  CONST_30  H22  CAZ  CAY  CAX   180.00   0.0  0
 7U2  CONST_31  H19  CAW  CAX  CAY   180.00   0.0  0
 7U2  CONST_32  H20  CAX  CAY  CAZ   180.00   0.0  0
 7U2  CONST_33  CAJ  NAI  C2   N1    180.00   0.0  0
 7U2  CONST_34  CAJ  NAI  C2   N3      0.00   0.0  0
 7U2  CONST_35  H27  NAI  C2   N1      0.00   0.0  0
 7U2  CONST_36  H27  NAI  C2   N3    180.00   0.0  0
 7U2  Var_01    OAO  CAN  C5   C4    -13.05  30.0  1
 7U2  Var_02    CAP  OAO  CAN  C5     46.79  30.0  1
 7U2  Var_03    OAO  CAN  C5   C6    169.33  30.0  1
 7U2  Var_04    CAN  OAO  CAP  CAA   -69.99  30.0  1
 7U2  Var_05    CBA  NAR  CAQ  CAA     9.05  30.0  1
 7U2  Var_06    NAR  CBA  CBB  CAA    37.73  30.0  1
 7U2  Var_07    CBB  CBA  NAR  CAQ   -29.38  30.0  1
 7U2  Var_08    CAS  NAR  CAQ  CAA   139.09  30.0  1
 7U2  Var_09    CAM  CAL  CAK  CAJ  -108.96  30.0  1
 7U2  Var_10    CAT  CAS  NAR  CAQ   167.57  30.0  3
 7U2  Var_11    CBB  CBA  NAR  CAS  -159.03  30.0  1
 7U2  Var_12    CBA  NAR  CAS  CAT   -65.17  30.0  2
 7U2  Var_13    NAR  CAS  CAT  CAU   143.43  30.0  2
 7U2  Var_14    NAR  CAS  CAT  CAZ   -38.08  30.0  2
 7U2  Var_15    H11  CAN  C5   C4   -132.52  30.0  1
 7U2  Var_16    H12  CAN  C5   C4    110.18  30.0  1
 7U2  Var_17    H11  CAN  C5   C6     49.87  30.0  1
 7U2  Var_18    H12  CAN  C5   C6    -67.43  30.0  1
 7U2  Var_19    H23  CBA  CBB  CAA   157.58  30.0  1
 7U2  Var_20    H24  CBA  CBB  CAA   -82.92  30.0  1
 7U2  Var_21    H9   CAM  CAL  CAK   107.79  30.0  1
 7U2  Var_22    H10  CAM  CAL  CAK  -108.03  30.0  1
 7U2  Var_23    H7   CAL  CAM  CAK  -107.74  30.0  1
 7U2  Var_24    H8   CAL  CAM  CAK   108.22  30.0  1
 7U2  Var_25    H6   CAK  CAM  CAL  -106.72  30.0  1
 7U2  Var_26    H13  CAP  OAO  CAN    52.69  30.0  1
 7U2  Var_27    H14  CAP  OAO  CAN   169.89  30.0  1
 7U2  Var_28    H11  CAN  OAO  CAP   168.54  30.0  1
 7U2  Var_29    H12  CAN  OAO  CAP   -75.92  30.0  1
 7U2  Var_30    H23  CBA  NAR  CAQ  -149.69  30.0  1
 7U2  Var_31    H24  CBA  NAR  CAQ    90.23  30.0  1
 7U2  Var_32    H15  CAQ  NAR  CBA  -112.66  30.0  1
 7U2  Var_33    H16  CAQ  NAR  CBA   128.66  30.0  1
 7U2  Var_34    H25  CBB  CBA  NAR   -79.07  30.0  1
 7U2  Var_35    H26  CBB  CBA  NAR   160.93  30.0  1
 7U2  Var_36    CAK  CAJ  NAI  C2    -74.33  30.0  3
 7U2  Var_37    NAI  CAJ  CAK  CAL   -81.51  30.0  1
 7U2  Var_38    NAI  CAJ  CAK  CAM  -151.80  30.0  1
 7U2  Var_39    H1   CAE  C6   C5    176.61  30.0  2
 7U2  Var_40    H2   CAE  C6   C5    -62.87  30.0  2
 7U2  Var_41    H3   CAE  C6   C5     55.67  30.0  2
 7U2  Var_42    H1   CAE  C6   N1     -3.20  30.0  2
 7U2  Var_43    H2   CAE  C6   N1    117.33  30.0  2
 7U2  Var_44    H3   CAE  C6   N1   -124.14  30.0  2
 7U2  Var_45    H7   CAL  CAK  CAJ    -1.28  30.0  1
 7U2  Var_46    H8   CAL  CAK  CAJ   143.00  30.0  1
 7U2  Var_47    H9   CAM  CAK  CAJ     1.55  30.0  1
 7U2  Var_48    H10  CAM  CAK  CAJ  -142.53  30.0  1
 7U2  Var_49    H4   CAJ  CAK  CAL   155.51  30.0  1
 7U2  Var_50    H5   CAJ  CAK  CAL    38.50  30.0  1
 7U2  Var_51    H4   CAJ  CAK  CAM    85.21  30.0  1
 7U2  Var_52    H5   CAJ  CAK  CAM   -31.80  30.0  1
 7U2  Var_53    H17  CAS  NAR  CAQ   -68.05  30.0  3
 7U2  Var_54    H18  CAS  NAR  CAQ    48.29  30.0  3
 7U2  Var_55    H15  CAQ  NAR  CAS    17.38  30.0  1
 7U2  Var_56    H16  CAQ  NAR  CAS  -101.30  30.0  1
 7U2  Var_57    H23  CBA  NAR  CAS    80.67  30.0  1
 7U2  Var_58    H24  CBA  NAR  CAS   -39.41  30.0  1
 7U2  Var_59    H17  CAS  CAT  CAU    18.44  30.0  2
 7U2  Var_60    H18  CAS  CAT  CAU   -97.11  30.0  2
 7U2  Var_61    H17  CAS  CAT  CAZ  -163.06  30.0  2
 7U2  Var_62    H18  CAS  CAT  CAZ    81.39  30.0  2
 7U2  Var_63    H17  CAS  NAR  CBA    59.20  30.0  3
 7U2  Var_64    H18  CAS  NAR  CBA   175.55  30.0  3
 7U2  Var_65    H4   CAJ  NAI  C2     49.28  30.0  3
 7U2  Var_66    H5   CAJ  NAI  C2    164.25  30.0  3
 7U2  Var_67    H27  NAI  CAJ  CAK    85.44  30.0  2
 7U2  Var_68    H6   CAK  CAJ  NAI    63.60  30.0  3

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
 7U2  chir_01  CAA  C4   CAQ  CBB  positiv
 7U2  chir_02  CAK  CAJ  CAL  CAM  both

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
 7U2  plan-1  CAT  0.020
 7U2  plan-1  CAU  0.020
 7U2  plan-1  CAW  0.020
 7U2  plan-1  CAX  0.020
 7U2  plan-1  CAY  0.020
 7U2  plan-1  CAZ  0.020
 7U2  plan-1  FAV  0.020
 7U2  plan-1  H19  0.020
 7U2  plan-1  H20  0.020
 7U2  plan-1  H21  0.020
 7U2  plan-1  H22  0.020
 7U2  plan-1  CAS  0.020
 7U2  plan-2  C2   0.020
 7U2  plan-2  CAJ  0.020
 7U2  plan-2  NAI  0.020
 7U2  plan-2  H27  0.020
 7U2  plan-3  C4   0.020
 7U2  plan-3  C5   0.020
 7U2  plan-3  C6   0.020
 7U2  plan-3  N1   0.020
 7U2  plan-3  N3   0.020
 7U2  plan-3  C2   0.020
 7U2  plan-3  CAA  0.020
 7U2  plan-3  CAE  0.020
 7U2  plan-3  CAN  0.020
 7U2  plan-3  NAI  0.020

