# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 13:59:28 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: (7~{R})-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-[(4-methoxynaphthalen-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CN2C=Nc3sc4C[C@@H](CCc4c3C2=O)NCc5c(C)onc5C)c6ccccc16
#
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
 7KJ  7KJ  (7~{R})-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-[(4-methoxynaphthalen-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one  ligand  64  36  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7KJ
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
 7KJ  C01   C  CR16  0  -0.282  -7.7305   1.7666   0.4601
 7KJ  C02   C  CR16  0  -0.257  -8.3285   1.1901   1.5495
 7KJ  C03   C  CR16  0  -0.238  -7.7177   0.1010   2.1935
 7KJ  C04   C  CR16  0  -0.340  -6.5214  -0.3873   1.7388
 7KJ  C05   C  CR66  0   0.119  -5.8713   0.1844   0.6193
 7KJ  C06   C  CR66  0  -0.016  -6.4975   1.2810  -0.0298
 7KJ  C07   C  CR6   0   0.050  -4.6245  -0.3130   0.1357
 7KJ  C08   C  CR16  0  -0.305  -4.0652   0.2793  -0.9601
 7KJ  C09   C  CR16  0  -0.404  -4.6721   1.3684  -1.6191
 7KJ  C10   C  CR6   0   0.349  -5.8654   1.8683  -1.1688
 7KJ  C11   C  CH2   0  -0.371  -3.9870  -1.4838   0.8416
 7KJ  C12   C  CR16  0   0.151  -2.5296  -2.7885  -0.5857
 7KJ  C16   C  CR6   0   0.563  -1.5732  -1.0654   0.8255
 7KJ  C17   C  CR56  0  -0.053  -0.3212  -1.4686   0.2431
 7KJ  C18   C  CR56  0  -0.058  -0.3313  -2.4798  -0.6976
 7KJ  C20   C  CR5   0   0.200   0.9898  -0.9501   0.4952
 7KJ  C21   C  CR5   0  -0.263   1.9280  -1.5710  -0.2677
 7KJ  C23   C  CH2   0  -0.501   3.3898  -1.2671  -0.2712
 7KJ  C24   C  CH1   0  -0.067   3.6503   0.0960   0.3908
 7KJ  C25   C  CH2   0  -0.451   2.8602   0.1976   1.6911
 7KJ  C26   C  CH2   0  -0.500   1.3536   0.1399   1.4571
 7KJ  C29   C  CR5   0  -0.186   7.2527   0.9587  -0.1762
 7KJ  C30   C  CR5   0   0.247   8.4854   0.3147  -0.4757
 7KJ  C33   C  CR5   0   0.424   7.6297   2.0377   0.5563
 7KJ  C34   C  CH3   0  -0.751   6.8674   3.1352   1.1924
 7KJ  C35   C  CH3   0  -0.747   8.6915  -0.9316  -1.2607
 7KJ  N15   N  NR6   0  -0.523  -2.6603  -1.8083   0.3431
 7KJ  N19   N  N     0  -0.432  -1.4187  -3.1573  -1.1255
 7KJ  N27   N  NH1   0  -0.587   5.0492   0.3749   0.6414
 7KJ  N31   N  N     0  -0.192   9.4921   0.9637   0.0347
 7KJ  O13   O  O2    0  -0.461  -6.5203   2.8986  -1.7257
 7KJ  O32   O  O     0  -0.352   8.9600   2.0431   0.6825
 7KJ  S22   S  S2    0   0.234   1.2509  -2.7993  -1.2926
 7KJ  H011  H  HCR6  0   0.257  -8.2126   2.6012  -0.0295
 7KJ  H021  H  HCR6  0   0.260  -9.2734   1.5719   1.9127
 7KJ  H031  H  HCR6  0   0.261  -8.1950  -0.3552   3.0509
 7KJ  H041  H  HCR6  0   0.259  -6.0751  -1.2276   2.2536
 7KJ  H081  H  HCR6  0   0.247  -3.1226  -0.0702  -1.3611
 7KJ  H091  H  HCR6  0   0.282  -4.1674   1.7878  -2.4782
 7KJ  H111  H  HCH2  0   0.286  -3.9027  -1.2916   1.9112
 7KJ  H112  H  HCH2  0   0.290  -4.6062  -2.3767   0.7342
 7KJ  H121  H  HCR6  0   0.302  -3.4487  -3.2832  -0.8748
 7KJ  H143  H  HCH3  0   0.231  -4.9745   3.9755  -2.6146
 7KJ  H141  H  HCH3  0   0.231  -5.8272   2.8451  -3.6899
 7KJ  H142  H  HCH3  0   0.262  -6.6309   4.3278  -3.1400
 7KJ  H232  H  HCH2  0   0.252   3.9358  -2.0454   0.2749
 7KJ  H231  H  HCH2  0   0.262   3.7752  -1.2769  -1.2935
 7KJ  H241  H  HCH1  0   0.233   3.2859   0.8748  -0.2900
 7KJ  H252  H  HCH2  0   0.227   3.1601  -0.6178   2.3587
 7KJ  H251  H  HCH2  0   0.244   3.1183   1.1312   2.1930
 7KJ  H262  H  HCH2  0   0.245   0.9983   1.0990   1.0683
 7KJ  H261  H  HCH2  0   0.254   0.8354  -0.0087   2.4049
 7KJ  H282  H  HCH2  0   0.242   5.4006   1.2941  -1.1757
 7KJ  H281  H  HCH2  0   0.222   5.9332  -0.3705  -1.1714
 7KJ  H341  H  HCH3  0   0.264   7.0239   3.1515   2.2721
 7KJ  H343  H  HCH3  0   0.262   7.1681   4.1067   0.7985
 7KJ  H342  H  HCH3  0   0.268   5.8055   2.9958   1.0092
 7KJ  H352  H  HCH3  0   0.259   8.3609  -0.8002  -2.2912
 7KJ  H351  H  HCH3  0   0.261   9.7413  -1.2176  -1.2729
 7KJ  H353  H  HCH3  0   0.256   8.1157  -1.7550  -0.8373
 7KJ  H272  H  HNH1  0   0.339   5.4464  -0.3438   1.2364
 7KJ  O36   O  O     0  -0.454  -1.7423  -0.1825   1.6473
 7KJ  C14   C  CH3   0  -0.436  -5.9463   3.5346  -2.8505
 7KJ  C28   C  CH2   0  -0.369   5.8706   0.5318  -0.5468

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
 7KJ  N31  O32   aromatic  1.367  0.020  1.367
 7KJ  N31  C30   aromatic  1.302  0.020  1.302
 7KJ  O32  C33   aromatic  1.336  0.020  1.336
 7KJ  C30  C35   single    1.487  0.020  1.487
 7KJ  C30  C29   aromatic  1.423  0.020  1.423
 7KJ  C33  C29   aromatic  1.358  0.020  1.358
 7KJ  C33  C34   single    1.480  0.020  1.480
 7KJ  C29  C28   single    1.493  0.020  1.493
 7KJ  C28  N27   single    1.453  0.020  1.453
 7KJ  N27  C24   single    1.448  0.020  1.448
 7KJ  C24  C23   single    1.537  0.020  1.537
 7KJ  C24  C25   single    1.525  0.020  1.525
 7KJ  C23  C21   single    1.493  0.020  1.493
 7KJ  C25  C26   single    1.526  0.020  1.526
 7KJ  C26  C20   single    1.499  0.020  1.499
 7KJ  C21  C20   aromatic  1.359  0.020  1.359
 7KJ  C21  S22   aromatic  1.737  0.020  1.737
 7KJ  C20  C17   aromatic  1.432  0.020  1.432
 7KJ  S22  C18   aromatic  1.720  0.020  1.720
 7KJ  C17  C18   aromatic  1.381  0.020  1.381
 7KJ  C17  C16   single    1.438  0.020  1.438
 7KJ  C18  N19   single    1.351  0.020  1.351
 7KJ  O36  C16   double    1.218  0.020  1.218
 7KJ  C16  N15   single    1.402  0.020  1.402
 7KJ  N19  C12   double    1.289  0.020  1.289
 7KJ  N15  C12   single    1.357  0.020  1.357
 7KJ  N15  C11   single    1.454  0.020  1.454
 7KJ  C11  C07   single    1.509  0.020  1.509
 7KJ  C08  C07   aromatic  1.365  0.020  1.365
 7KJ  C08  C09   aromatic  1.410  0.020  1.410
 7KJ  C07  C05   aromatic  1.427  0.020  1.427
 7KJ  C09  C10   aromatic  1.370  0.020  1.370
 7KJ  C05  C04   aromatic  1.415  0.020  1.415
 7KJ  C05  C06   aromatic  1.420  0.020  1.420
 7KJ  C10  C06   aromatic  1.429  0.020  1.429
 7KJ  C10  O13   single    1.342  0.020  1.342
 7KJ  C04  C03   aromatic  1.370  0.020  1.370
 7KJ  C06  C01   aromatic  1.413  0.020  1.413
 7KJ  O13  C14   single    1.414  0.020  1.414
 7KJ  C03  C02   aromatic  1.405  0.020  1.405
 7KJ  C01  C02   aromatic  1.370  0.020  1.370
 7KJ  C01  H011  single    0.930  0.020  1.080
 7KJ  C02  H021  single    0.930  0.020  1.080
 7KJ  C03  H031  single    0.930  0.020  1.080
 7KJ  C04  H041  single    0.930  0.020  1.080
 7KJ  C08  H081  single    0.930  0.020  1.080
 7KJ  C09  H091  single    0.930  0.020  1.080
 7KJ  C11  H111  single    0.970  0.020  1.090
 7KJ  C11  H112  single    0.970  0.020  1.090
 7KJ  C12  H121  single    0.930  0.020  1.080
 7KJ  C14  H143  single    0.970  0.020  1.090
 7KJ  C14  H141  single    0.970  0.020  1.090
 7KJ  C14  H142  single    0.970  0.020  1.090
 7KJ  C23  H232  single    0.970  0.020  1.090
 7KJ  C23  H231  single    0.970  0.020  1.090
 7KJ  C24  H241  single    0.970  0.020  1.090
 7KJ  C25  H252  single    0.970  0.020  1.090
 7KJ  C25  H251  single    0.970  0.020  1.090
 7KJ  C26  H262  single    0.970  0.020  1.090
 7KJ  C26  H261  single    0.970  0.020  1.090
 7KJ  C28  H282  single    0.970  0.020  1.090
 7KJ  C28  H281  single    0.970  0.020  1.090
 7KJ  C34  H341  single    0.970  0.020  1.090
 7KJ  C34  H343  single    0.970  0.020  1.090
 7KJ  C34  H342  single    0.970  0.020  1.090
 7KJ  C35  H352  single    0.970  0.020  1.090
 7KJ  C35  H351  single    0.970  0.020  1.090
 7KJ  C35  H353  single    0.970  0.020  1.090
 7KJ  N27  H272  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
 7KJ  H011  C01  C06   119.83  3.000
 7KJ  H011  C01  C02   119.36  3.000
 7KJ  C06   C01  C02   120.80  3.000
 7KJ  H021  C02  C03   119.96  3.000
 7KJ  H021  C02  C01   119.98  3.000
 7KJ  C03   C02  C01   120.06  3.000
 7KJ  H031  C03  C04   119.86  3.000
 7KJ  H031  C03  C02   119.88  3.000
 7KJ  C04   C03  C02   120.25  3.000
 7KJ  H041  C04  C05   120.04  3.000
 7KJ  H041  C04  C03   118.63  3.000
 7KJ  C05   C04  C03   121.32  3.000
 7KJ  C07   C05  C06   119.98  3.000
 7KJ  C06   C05  C04   118.10  3.000
 7KJ  C07   C05  C04   121.92  3.000
 7KJ  C10   C06  C05   119.13  3.000
 7KJ  C10   C06  C01   121.41  3.000
 7KJ  C05   C06  C01   119.46  3.000
 7KJ  C11   C07  C08   122.62  3.000
 7KJ  C08   C07  C05   118.60  3.000
 7KJ  C11   C07  C05   118.77  3.000
 7KJ  H081  C08  C09   116.81  3.000
 7KJ  H081  C08  C07   120.93  3.000
 7KJ  C09   C08  C07   122.26  3.000
 7KJ  H091  C09  C10   121.76  3.000
 7KJ  H091  C09  C08   118.04  3.000
 7KJ  C10   C09  C08   120.20  3.000
 7KJ  O13   C10  C09   124.68  3.000
 7KJ  O13   C10  C06   115.50  3.000
 7KJ  C09   C10  C06   119.82  3.000
 7KJ  H112  C11  H111  106.53  3.000
 7KJ  H112  C11  N15   107.54  3.000
 7KJ  H111  C11  N15   107.77  3.000
 7KJ  H112  C11  C07   110.43  3.000
 7KJ  H111  C11  C07   110.79  3.000
 7KJ  N15   C11  C07   113.48  3.000
 7KJ  H121  C12  N19   119.26  3.000
 7KJ  H121  C12  N15   115.53  3.000
 7KJ  N19   C12  N15   125.21  3.000
 7KJ  O36   C16  N15   120.56  3.000
 7KJ  N15   C16  C17   112.77  3.000
 7KJ  O36   C16  C17   126.67  3.000
 7KJ  C20   C17  C18   113.06  3.000
 7KJ  C18   C17  C16   118.33  3.000
 7KJ  C20   C17  C16   128.61  3.000
 7KJ  S22   C18  N19   122.52  3.000
 7KJ  N19   C18  C17   126.08  3.000
 7KJ  S22   C18  C17   111.40  3.000
 7KJ  C26   C20  C21   121.67  3.000
 7KJ  C21   C20  C17   111.57  3.000
 7KJ  C26   C20  C17   126.76  3.000
 7KJ  S22   C21  C23   121.61  3.000
 7KJ  S22   C21  C20   112.65  3.000
 7KJ  C23   C21  C20   125.74  3.000
 7KJ  H231  C23  H232  106.50  3.000
 7KJ  H231  C23  C24   110.56  3.000
 7KJ  H232  C23  C24   109.30  3.000
 7KJ  H231  C23  C21   110.22  3.000
 7KJ  H232  C23  C21   109.99  3.000
 7KJ  C24   C23  C21   110.20  3.000
 7KJ  H241  C24  N27   106.95  3.000
 7KJ  H241  C24  C25   108.05  3.000
 7KJ  N27   C24  C25   109.88  3.000
 7KJ  H241  C24  C23   107.82  3.000
 7KJ  C25   C24  C23   109.78  3.000
 7KJ  N27   C24  C23   114.13  3.000
 7KJ  H251  C25  H252  106.97  3.000
 7KJ  H251  C25  C26   109.66  3.000
 7KJ  H252  C25  C26   109.60  3.000
 7KJ  H251  C25  C24   109.07  3.000
 7KJ  H252  C25  C24   109.16  3.000
 7KJ  C26   C25  C24   112.23  3.000
 7KJ  H261  C26  H262  105.90  3.000
 7KJ  H261  C26  C25   109.94  3.000
 7KJ  H262  C26  C25   110.00  3.000
 7KJ  H261  C26  C20   110.09  3.000
 7KJ  H262  C26  C20   109.31  3.000
 7KJ  C25   C26  C20   111.45  3.000
 7KJ  C33   C29  C30   103.45  3.000
 7KJ  C33   C29  C28   128.19  3.000
 7KJ  C30   C29  C28   128.34  3.000
 7KJ  N31   C30  C35   121.16  3.000
 7KJ  C35   C30  C29   127.62  3.000
 7KJ  N31   C30  C29   111.21  3.000
 7KJ  O32   C33  C34   117.98  3.000
 7KJ  C34   C33  C29   132.71  3.000
 7KJ  O32   C33  C29   109.31  3.000
 7KJ  H342  C34  H343  108.84  3.000
 7KJ  H342  C34  H341  107.99  3.000
 7KJ  H343  C34  H341  107.73  3.000
 7KJ  H342  C34  C33   109.62  3.000
 7KJ  H343  C34  C33   111.31  3.000
 7KJ  H341  C34  C33   111.26  3.000
 7KJ  H353  C35  H351  108.38  3.000
 7KJ  H353  C35  H352  107.33  3.000
 7KJ  H351  C35  H352  108.28  3.000
 7KJ  H353  C35  C30   110.77  3.000
 7KJ  H351  C35  C30   111.09  3.000
 7KJ  H352  C35  C30   110.85  3.000
 7KJ  C16   N15  C12   122.93  3.000
 7KJ  C12   N15  C11   118.94  3.000
 7KJ  C16   N15  C11   118.11  3.000
 7KJ  C18   N19  C12   114.68  3.000
 7KJ  H272  N27  C28   109.56  3.000
 7KJ  H272  N27  C24   110.08  3.000
 7KJ  C28   N27  C24   115.17  3.000
 7KJ  O32   N31  C30   106.17  3.000
 7KJ  C14   O13  C10   118.51  3.000
 7KJ  N31   O32  C33   109.85  3.000
 7KJ  C21   S22  C18    91.32  3.000
 7KJ  H142  C14  H141  108.93  3.000
 7KJ  H142  C14  H143  108.86  3.000
 7KJ  H141  C14  H143  108.87  3.000
 7KJ  H142  C14  O13   106.52  3.000
 7KJ  H141  C14  O13   111.81  3.000
 7KJ  H143  C14  O13   111.76  3.000
 7KJ  H281  C28  H282  105.65  3.000
 7KJ  H281  C28  N27   114.10  3.000
 7KJ  H282  C28  N27   107.60  3.000
 7KJ  H281  C28  C29   108.85  3.000
 7KJ  H282  C28  C29   109.94  3.000
 7KJ  N27   C28  C29   110.56  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
 7KJ  CONST_01  C07   C05  C06  C01   180.00   0.0  0
 7KJ  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 7KJ  CONST_03  C09   C10  C06  C01   180.00   0.0  0
 7KJ  CONST_04  C04   C03  C02  C01     0.00   0.0  0
 7KJ  CONST_05  C05   C04  C03  C02     0.00   0.0  0
 7KJ  CONST_06  C05   C06  C01  C02     0.00   0.0  0
 7KJ  CONST_07  C10   C06  C01  C02   180.00   0.0  0
 7KJ  CONST_08  C07   C05  C04  C03   180.00   0.0  0
 7KJ  CONST_09  C06   C05  C04  C03     0.00   0.0  0
 7KJ  CONST_10  C06   C01  C02  C03     0.00   0.0  0
 7KJ  CONST_11  C08   C07  C05  C04   180.00   0.0  0
 7KJ  CONST_12  C10   C06  C05  C04   180.00   0.0  0
 7KJ  CONST_13  C09   C08  C07  C05     0.00   0.0  0
 7KJ  CONST_14  C09   C10  C06  C05     0.00   0.0  0
 7KJ  CONST_15  C08   C07  C05  C06     0.00   0.0  0
 7KJ  CONST_16  C08   C09  C10  C06     0.00   0.0  0
 7KJ  CONST_17  C10   C09  C08  C07     0.00   0.0  0
 7KJ  CONST_18  C10   C06  C05  C07     0.00   0.0  0
 7KJ  CONST_19  S22   C21  C20  C17     0.00   0.0  0
 7KJ  CONST_20  C21   S22  C18  C17     0.00   0.0  0
 7KJ  CONST_21  C20   C21  S22  C18     0.00   0.0  0
 7KJ  CONST_22  C21   C20  C17  C18     0.00   0.0  0
 7KJ  CONST_23  S22   C18  C17  C20     0.00   0.0  0
 7KJ  CONST_24  O32   N31  C30  C29     0.00   0.0  0
 7KJ  CONST_25  N31   O32  C33  C29     0.00   0.0  0
 7KJ  CONST_26  C33   O32  N31  C30     0.00   0.0  0
 7KJ  CONST_27  O32   C33  C29  C30     0.00   0.0  0
 7KJ  CONST_28  N31   C30  C29  C33     0.00   0.0  0
 7KJ  CONST_29  C17   C16  N15  C12     0.00   0.0  0
 7KJ  CONST_30  N19   C12  N15  C16     0.00   0.0  0
 7KJ  CONST_31  N15   C12  N19  C18     0.00   0.0  0
 7KJ  CONST_32  O13   C10  C06  C01     0.00   0.0  0
 7KJ  CONST_33  C11   C07  C05  C04     0.00   0.0  0
 7KJ  CONST_34  O13   C10  C06  C05   180.00   0.0  0
 7KJ  CONST_35  C11   C07  C05  C06   180.00   0.0  0
 7KJ  CONST_36  O13   C10  C09  C08   180.00   0.0  0
 7KJ  CONST_37  C11   C07  C08  C09   180.00   0.0  0
 7KJ  CONST_38  N31   C30  C29  C28   180.00   0.0  0
 7KJ  CONST_39  O32   C33  C29  C28   180.00   0.0  0
 7KJ  CONST_40  C34   C33  C29  C30   180.00   0.0  0
 7KJ  CONST_41  C35   C30  C29  C33   180.00   0.0  0
 7KJ  CONST_42  N31   O32  C33  C34   180.00   0.0  0
 7KJ  CONST_43  O32   N31  C30  C35   180.00   0.0  0
 7KJ  CONST_44  C17   C16  N15  C11   180.00   0.0  0
 7KJ  CONST_45  N19   C12  N15  C11   180.00   0.0  0
 7KJ  CONST_46  O36   C16  N15  C12   180.00   0.0  0
 7KJ  CONST_47  H031  C03  C02  C01   180.00   0.0  0
 7KJ  CONST_48  H041  C04  C03  C02   180.00   0.0  0
 7KJ  CONST_49  H011  C01  C02  C03   180.00   0.0  0
 7KJ  CONST_50  H021  C02  C03  C04   180.00   0.0  0
 7KJ  CONST_51  H081  C08  C07  C05   180.00   0.0  0
 7KJ  CONST_52  H091  C09  C10  C06   180.00   0.0  0
 7KJ  CONST_53  H121  C12  N15  C16   180.00   0.0  0
 7KJ  CONST_54  O36   C16  N15  C11     0.00   0.0  0
 7KJ  Var_01    C25   C26  C20  C17   166.74  30.0  1
 7KJ  Var_02    C24   C25  C26  C20    45.08  30.0  1
 7KJ  Var_03    C24   C23  C21  C20   -16.25  30.0  1
 7KJ  Var_04    N15   C11  C07  C05  -174.03  30.0  1
 7KJ  Var_05    C16   N15  C11  C07    82.17  30.0  2
 7KJ  Var_06    C29   C28  N27  C24   173.93  30.0  1
 7KJ  Var_07    N27   C28  C29  C30   122.57  30.0  2
 7KJ  Var_08    H352  C35  C30  C29    63.03  30.0  2
 7KJ  Var_09    H341  C34  C33  C29   119.74  30.0  2
 7KJ  Var_10    H143  C14  O13  C10   -61.39  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
 7KJ  chir_01  C24  N27  C23  C25  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
 7KJ  plan-1  C29   0.020
 7KJ  plan-1  C30   0.020
 7KJ  plan-1  C33   0.020
 7KJ  plan-1  C34   0.020
 7KJ  plan-1  C35   0.020
 7KJ  plan-1  N31   0.020
 7KJ  plan-1  O32   0.020
 7KJ  plan-1  C28   0.020
 7KJ  plan-2  C01   0.020
 7KJ  plan-2  C02   0.020
 7KJ  plan-2  C03   0.020
 7KJ  plan-2  C04   0.020
 7KJ  plan-2  C05   0.020
 7KJ  plan-2  C06   0.020
 7KJ  plan-2  C07   0.020
 7KJ  plan-2  C08   0.020
 7KJ  plan-2  C09   0.020
 7KJ  plan-2  C10   0.020
 7KJ  plan-2  C11   0.020
 7KJ  plan-2  O13   0.020
 7KJ  plan-2  H011  0.020
 7KJ  plan-2  H021  0.020
 7KJ  plan-2  H031  0.020
 7KJ  plan-2  H041  0.020
 7KJ  plan-2  H081  0.020
 7KJ  plan-2  H091  0.020
 7KJ  plan-3  C11   0.020
 7KJ  plan-3  C12   0.020
 7KJ  plan-3  C16   0.020
 7KJ  plan-3  C17   0.020
 7KJ  plan-3  C18   0.020
 7KJ  plan-3  C20   0.020
 7KJ  plan-3  C21   0.020
 7KJ  plan-3  C23   0.020
 7KJ  plan-3  C26   0.020
 7KJ  plan-3  N15   0.020
 7KJ  plan-3  N19   0.020
 7KJ  plan-3  S22   0.020
 7KJ  plan-3  H121  0.020
 7KJ  plan-3  O36   0.020

