# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 00:15:19 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1c2cc(C[S](=O)(=O)NCc3ccccn3)ccc2C=Cc4ncc(cc14)c5cnn(c5)C6CCNCC6
#
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
 1JC  1JC  1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)methanesulfonamide  ligand  67  39  .  2022-07-22  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_1JC
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
 1JC  C    C  CR6   0   0.039    3.7119   0.6729  -0.2047
 1JC  C1   C  CR16  0  -0.125    4.0152   1.6018  -1.2097
 1JC  N    N  N     0  -0.430    3.2432   2.6135  -1.5309
 1JC  C2   C  CR6   0   0.245    2.0655   2.7859  -0.9104
 1JC  C3   C  CR6   0  -0.077    1.6737   1.9317   0.1291
 1JC  C4   C  CR16  0  -0.247    2.5255   0.8844   0.4777
 1JC  C5   C  C1    0  -0.294    1.3171   3.9263  -1.3948
 1JC  C6   C  C1    0  -0.316    0.0097   4.1988  -1.2698
 1JC  C7   C  CR6   0   0.140   -1.0373   3.4356  -0.6219
 1JC  C8   C  CR6   0  -0.051   -0.8489   2.4577   0.3685
 1JC  C9   C  C     0   0.318    0.4560   2.0800   0.9633
 1JC  C10  C  CR16  0  -0.296   -2.3528   3.7385  -1.0058
 1JC  C11  C  CR16  0  -0.264   -3.4353   3.0629  -0.4883
 1JC  C12  C  CR6   0   0.126   -3.2451   2.0774   0.4798
 1JC  C13  C  CR16  0  -0.299   -1.9589   1.8026   0.9075
 1JC  C14  C  CH2   0  -0.715   -4.4015   1.3044   1.0244
 1JC  S    S  S     0   1.365   -4.6671  -0.1634   0.0105
 1JC  N15  N  NC1   0  -0.722   -5.9390  -0.9670   0.6536
 1JC  O    O  O     0  -0.379    0.5061   1.7597   2.1349
 1JC  O16  O  OS    0  -0.660   -5.0532   0.2867  -1.3181
 1JC  O17  O  OS    0  -0.661   -3.5060  -1.0244   0.1674
 1JC  C18  C  CR5   0  -0.153    4.5942  -0.4391   0.1086
 1JC  C19  C  CR15  0   0.036    5.8904  -0.6570  -0.3259
 1JC  N20  N  NR5   0  -0.286    6.2929  -1.8194   0.2070
 1JC  N21  N  N     0  -0.271    5.3556  -2.3779   0.9690
 1JC  C22  C  CR15  0  -0.100    4.3247  -1.5606   0.9199
 1JC  C23  C  CH2   0  -0.364   -7.2941  -0.4399   0.5757
 1JC  C24  C  CR6   0   0.255   -8.2668  -1.5484   0.2678
 1JC  N25  N  N     0  -0.405   -8.1166  -2.1690  -0.8987
 1JC  C26  C  CR16  0  -0.079   -8.9568  -3.1477  -1.2021
 1JC  C27  C  CR16  0  -0.325   -9.9882  -3.5592  -0.3674
 1JC  C28  C  CR16  0  -0.147  -10.1428  -2.9118   0.8467
 1JC  C29  C  CR16  0  -0.337   -9.2648  -1.8870   1.1714
 1JC  C30  C  CH1   0  -0.086    7.6024  -2.4438   0.0942
 1JC  C31  C  CH2   0  -0.424    8.6365  -1.7493   0.9760
 1JC  C32  C  CH2   0  -0.299    9.9809  -2.4490   0.8291
 1JC  N33  N  NH1   0  -0.595   10.3885  -2.4445  -0.5640
 1JC  C34  C  CH2   0  -0.298    9.4523  -3.1755  -1.3975
 1JC  C35  C  CH2   0  -0.440    8.0841  -2.5071  -1.3503
 1JC  H1   H  HCR6  0   0.267    4.9347   1.5101  -1.7792
 1JC  H2   H  HCR6  0   0.272    2.2425   0.2271   1.2894
 1JC  H3   H  H     0   0.276    1.9046   4.6040  -2.0019
 1JC  H4   H  H     0   0.274   -0.3389   5.0865  -1.7851
 1JC  H5   H  HCR6  0   0.271   -2.5133   4.5153  -1.7425
 1JC  H6   H  HCR6  0   0.271   -4.4341   3.3102  -0.8241
 1JC  H7   H  HCR6  0   0.271   -1.8076   1.0572   1.6771
 1JC  H8   H  HCH2  0   0.327   -4.2252   0.9535   2.0419
 1JC  H9   H  HCH2  0   0.327   -5.3287   1.8795   1.0064
 1JC  H10  H  HNC1  0   0.421   -5.7110  -1.4506   1.5144
 1JC  H11  H  HCR5  0   0.300    6.5344  -0.0681  -0.9585
 1JC  H12  H  HCR5  0   0.265    3.4170  -1.8025   1.4521
 1JC  H13  H  HCH2  0   0.270   -7.5744   0.0585   1.5055
 1JC  H14  H  HCH2  0   0.281   -7.3424   0.3023  -0.2214
 1JC  H15  H  HCR6  0   0.264   -8.8080  -3.6319  -2.1612
 1JC  H16  H  HCR6  0   0.272  -10.6454  -4.3636  -0.6673
 1JC  H17  H  HCR6  0   0.275  -10.9281  -3.1999   1.5329
 1JC  H18  H  HCR6  0   0.271   -9.3479  -1.3612   2.1136
 1JC  H19  H  HCH1  0   0.263    7.4575  -3.4637   0.4583
 1JC  H20  H  HCH2  0   0.230    8.7353  -0.7018   0.6758
 1JC  H21  H  HCH2  0   0.247    8.3157  -1.7690   2.0195
 1JC  H22  H  HCH2  0   0.241   10.7338  -1.9290   1.4235
 1JC  H23  H  HCH2  0   0.194    9.8941  -3.4683   1.2409
 1JC  H24  H  HNH1  0   0.356   11.3081  -2.8567  -0.6481
 1JC  H26  H  HCH2  0   0.242    9.8190  -3.1838  -2.4252
 1JC  H27  H  HCH2  0   0.195    9.3419  -4.2282  -1.0883
 1JC  H28  H  HCH2  0   0.252    7.3730  -3.0648  -1.9629
 1JC  H29  H  HCH2  0   0.230    8.1683  -1.5003  -1.7685

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
 1JC  C34  N33  single    1.451  0.020  1.451
 1JC  C34  C35  single    1.524  0.020  1.524
 1JC  N33  C32  single    1.451  0.020  1.451
 1JC  C35  C30  single    1.524  0.020  1.524
 1JC  C32  C31  single    1.523  0.020  1.523
 1JC  C30  C31  single    1.526  0.020  1.526
 1JC  C30  N20  single    1.455  0.020  1.455
 1JC  N20  C19  aromatic  1.341  0.020  1.341
 1JC  N20  N21  aromatic  1.331  0.020  1.331
 1JC  C19  C18  aromatic  1.384  0.020  1.384
 1JC  N21  C22  aromatic  1.317  0.020  1.317
 1JC  C18  C22  aromatic  1.410  0.020  1.410
 1JC  C18  C    single    1.454  0.020  1.454
 1JC  C1   C    aromatic  1.402  0.020  1.402
 1JC  C1   N    aromatic  1.313  0.020  1.313
 1JC  C    C4   aromatic  1.385  0.020  1.385
 1JC  N    C2   aromatic  1.342  0.020  1.342
 1JC  C4   C3   aromatic  1.394  0.020  1.394
 1JC  C2   C5   single    1.447  0.020  1.447
 1JC  C2   C3   aromatic  1.401  0.020  1.401
 1JC  C5   C6   double    1.341  0.020  1.341
 1JC  C3   C9   single    1.484  0.020  1.484
 1JC  O17  S    double    1.454  0.020  1.454
 1JC  C6   C7   single    1.449  0.020  1.449
 1JC  O16  S    double    1.455  0.020  1.455
 1JC  C9   C8   single    1.483  0.020  1.483
 1JC  C9   O    double    1.216  0.020  1.216
 1JC  C7   C8   aromatic  1.404  0.020  1.404
 1JC  C7   C10  aromatic  1.403  0.020  1.403
 1JC  C8   C13  aromatic  1.397  0.020  1.397
 1JC  S    N15  single    1.636  0.020  1.636
 1JC  S    C14  single    1.804  0.020  1.804
 1JC  C10  C11  aromatic  1.377  0.020  1.377
 1JC  C13  C12  aromatic  1.383  0.020  1.383
 1JC  C11  C12  aromatic  1.395  0.020  1.395
 1JC  N15  C23  single    1.456  0.020  1.456
 1JC  C12  C14  single    1.494  0.020  1.494
 1JC  C23  C24  single    1.507  0.020  1.507
 1JC  C24  N25  aromatic  1.330  0.020  1.330
 1JC  C24  C29  aromatic  1.388  0.020  1.388
 1JC  N25  C26  aromatic  1.325  0.020  1.325
 1JC  C29  C28  aromatic  1.388  0.020  1.388
 1JC  C26  C27  aromatic  1.389  0.020  1.389
 1JC  C28  C27  aromatic  1.385  0.020  1.385
 1JC  C1   H1   single    0.930  0.020  1.080
 1JC  C4   H2   single    0.930  0.020  1.080
 1JC  C5   H3   single    0.930  0.020  1.080
 1JC  C6   H4   single    0.930  0.020  1.080
 1JC  C10  H5   single    0.930  0.020  1.080
 1JC  C11  H6   single    0.930  0.020  1.080
 1JC  C13  H7   single    0.930  0.020  1.080
 1JC  C14  H8   single    0.970  0.020  1.090
 1JC  C14  H9   single    0.970  0.020  1.090
 1JC  N15  H10  single    0.890  0.020  1.040
 1JC  C19  H11  single    0.930  0.020  1.080
 1JC  C22  H12  single    0.930  0.020  1.080
 1JC  C23  H13  single    0.970  0.020  1.090
 1JC  C23  H14  single    0.970  0.020  1.090
 1JC  C26  H15  single    0.930  0.020  1.080
 1JC  C27  H16  single    0.930  0.020  1.080
 1JC  C28  H17  single    0.930  0.020  1.080
 1JC  C29  H18  single    0.930  0.020  1.080
 1JC  C30  H19  single    0.970  0.020  1.090
 1JC  C31  H20  single    0.970  0.020  1.090
 1JC  C31  H21  single    0.970  0.020  1.090
 1JC  C32  H22  single    0.970  0.020  1.090
 1JC  C32  H23  single    0.970  0.020  1.090
 1JC  N33  H24  single    0.890  0.020  1.040
 1JC  C34  H26  single    0.970  0.020  1.090
 1JC  C34  H27  single    0.970  0.020  1.090
 1JC  C35  H28  single    0.970  0.020  1.090
 1JC  C35  H29  single    0.970  0.020  1.090

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
 1JC  C18  C    C4   122.04  3.000
 1JC  C4   C    C1   115.94  3.000
 1JC  C18  C    C1   122.01  3.000
 1JC  H1   C1   N    115.79  3.000
 1JC  H1   C1   C    120.23  3.000
 1JC  N    C1   C    123.98  3.000
 1JC  C2   N    C1   120.13  3.000
 1JC  C5   C2   C3   125.73  3.000
 1JC  C3   C2   N    120.65  3.000
 1JC  C5   C2   N    113.59  3.000
 1JC  C9   C3   C4   115.85  3.000
 1JC  C9   C3   C2   125.85  3.000
 1JC  C4   C3   C2   118.20  3.000
 1JC  H2   C4   C3   118.95  3.000
 1JC  H2   C4   C    120.06  3.000
 1JC  C3   C4   C    120.99  3.000
 1JC  H3   C5   C6   116.99  3.000
 1JC  H3   C5   C2   113.58  3.000
 1JC  C6   C5   C2   129.26  3.000
 1JC  H4   C6   C7   114.31  3.000
 1JC  H4   C6   C5   115.81  3.000
 1JC  C7   C6   C5   129.73  3.000
 1JC  C10  C7   C8   117.96  3.000
 1JC  C10  C7   C6   116.19  3.000
 1JC  C8   C7   C6   125.82  3.000
 1JC  C13  C8   C9   115.15  3.000
 1JC  C13  C8   C7   119.47  3.000
 1JC  C9   C8   C7   125.32  3.000
 1JC  O    C9   C8   119.34  3.000
 1JC  O    C9   C3   118.80  3.000
 1JC  C8   C9   C3   121.48  3.000
 1JC  H5   C10  C11  119.42  3.000
 1JC  H5   C10  C7   118.69  3.000
 1JC  C11  C10  C7   121.88  3.000
 1JC  H6   C11  C12  120.18  3.000
 1JC  H6   C11  C10  119.79  3.000
 1JC  C12  C11  C10  120.02  3.000
 1JC  C14  C12  C13  120.29  3.000
 1JC  C14  C12  C11  120.88  3.000
 1JC  C13  C12  C11  118.82  3.000
 1JC  H7   C13  C12  119.14  3.000
 1JC  H7   C13  C8   119.10  3.000
 1JC  C12  C13  C8   121.76  3.000
 1JC  H9   C14  H8   108.81  3.000
 1JC  H9   C14  S    107.13  3.000
 1JC  H8   C14  S    106.64  3.000
 1JC  H9   C14  C12  112.27  3.000
 1JC  H8   C14  C12  112.43  3.000
 1JC  S    C14  C12  109.28  3.000
 1JC  O17  S    O16  119.58  3.000
 1JC  O16  S    N15  107.73  3.000
 1JC  O17  S    N15  106.71  3.000
 1JC  N15  S    C14  107.05  3.000
 1JC  O16  S    C14  107.50  3.000
 1JC  O17  S    C14  107.68  3.000
 1JC  H10  N15  C23  115.32  3.000
 1JC  H10  N15  S    113.16  3.000
 1JC  C23  N15  S    121.65  3.000
 1JC  C22  C18  C19  103.55  3.000
 1JC  C22  C18  C    128.05  3.000
 1JC  C19  C18  C    128.39  3.000
 1JC  H11  C19  N20  121.85  3.000
 1JC  H11  C19  C18  131.12  3.000
 1JC  N20  C19  C18  107.03  3.000
 1JC  C30  N20  N21  119.88  3.000
 1JC  N21  N20  C19  112.33  3.000
 1JC  C30  N20  C19  127.70  3.000
 1JC  C22  N21  N20  105.64  3.000
 1JC  H12  C22  N21  120.06  3.000
 1JC  H12  C22  C18  128.50  3.000
 1JC  N21  C22  C18  111.44  3.000
 1JC  H14  C23  H13  107.49  3.000
 1JC  H14  C23  C24  108.83  3.000
 1JC  H13  C23  C24  110.14  3.000
 1JC  H14  C23  N15  109.07  3.000
 1JC  H13  C23  N15  111.02  3.000
 1JC  C24  C23  N15  110.21  3.000
 1JC  C29  C24  N25  122.57  3.000
 1JC  C29  C24  C23  120.70  3.000
 1JC  N25  C24  C23  116.73  3.000
 1JC  C26  N25  C24  118.29  3.000
 1JC  H15  C26  C27  120.06  3.000
 1JC  H15  C26  N25  116.44  3.000
 1JC  C27  C26  N25  123.50  3.000
 1JC  H16  C27  C28  121.55  3.000
 1JC  H16  C27  C26  120.33  3.000
 1JC  C28  C27  C26  118.12  3.000
 1JC  H17  C28  C29  120.49  3.000
 1JC  H17  C28  C27  120.84  3.000
 1JC  C29  C28  C27  118.67  3.000
 1JC  H18  C29  C28  120.93  3.000
 1JC  H18  C29  C24  120.22  3.000
 1JC  C28  C29  C24  118.85  3.000
 1JC  H19  C30  C35  108.60  3.000
 1JC  H19  C30  C31  108.79  3.000
 1JC  C35  C30  C31  110.63  3.000
 1JC  H19  C30  N20  104.80  3.000
 1JC  C31  C30  N20  111.70  3.000
 1JC  C35  C30  N20  112.07  3.000
 1JC  H21  C31  H20  107.82  3.000
 1JC  H21  C31  C32  110.09  3.000
 1JC  H20  C31  C32  109.49  3.000
 1JC  H21  C31  C30  110.17  3.000
 1JC  H20  C31  C30  109.77  3.000
 1JC  C32  C31  C30  109.48  3.000
 1JC  H23  C32  H22  106.94  3.000
 1JC  H23  C32  N33  112.54  3.000
 1JC  H22  C32  N33  109.12  3.000
 1JC  H23  C32  C31  108.61  3.000
 1JC  H22  C32  C31  109.74  3.000
 1JC  N33  C32  C31  109.83  3.000
 1JC  H24  N33  C34  109.49  3.000
 1JC  H24  N33  C32  109.51  3.000
 1JC  C34  N33  C32  111.63  3.000
 1JC  H27  C34  H26  106.89  3.000
 1JC  H27  C34  C35  108.68  3.000
 1JC  H26  C34  C35  109.53  3.000
 1JC  H27  C34  N33  112.61  3.000
 1JC  H26  C34  N33  109.15  3.000
 1JC  C35  C34  N33  109.91  3.000
 1JC  H29  C35  H28  107.81  3.000
 1JC  H29  C35  C34  108.84  3.000
 1JC  H28  C35  C34  110.09  3.000
 1JC  H29  C35  C30  110.40  3.000
 1JC  H28  C35  C30  110.32  3.000
 1JC  C34  C35  C30  109.36  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
 1JC  CONST_01  N20  C19  C18  C    180.00   0.0  0
 1JC  CONST_02  N21  C22  C18  C    180.00   0.0  0
 1JC  CONST_03  C2   N    C1   C      0.00   0.0  0
 1JC  CONST_04  C2   C3   C4   C      0.00   0.0  0
 1JC  CONST_05  C19  C18  C    C1     0.00   0.0  0
 1JC  CONST_06  C22  C18  C    C1   180.00   0.0  0
 1JC  CONST_07  C3   C4   C    C1     0.00   0.0  0
 1JC  CONST_08  C3   C2   N    C1     0.00   0.0  0
 1JC  CONST_09  C18  C    C1   N    180.00   0.0  0
 1JC  CONST_10  C4   C    C1   N      0.00   0.0  0
 1JC  CONST_11  C4   C3   C2   N      0.00   0.0  0
 1JC  CONST_12  C18  C    C4   C3   180.00   0.0  0
 1JC  CONST_13  C19  C18  C    C4   180.00   0.0  0
 1JC  CONST_14  C22  C18  C    C4     0.00   0.0  0
 1JC  CONST_15  C12  C13  C8   C7     0.00   0.0  0
 1JC  CONST_16  C12  C11  C10  C7     0.00   0.0  0
 1JC  CONST_17  C11  C10  C7   C8     0.00   0.0  0
 1JC  CONST_18  C11  C12  C13  C8     0.00   0.0  0
 1JC  CONST_19  C13  C8   C7   C10    0.00   0.0  0
 1JC  CONST_20  C13  C12  C11  C10    0.00   0.0  0
 1JC  CONST_21  N21  N20  C19  C18    0.00   0.0  0
 1JC  CONST_22  N20  N21  C22  C18    0.00   0.0  0
 1JC  CONST_23  C22  N21  N20  C19    0.00   0.0  0
 1JC  CONST_24  N21  C22  C18  C19    0.00   0.0  0
 1JC  CONST_25  C22  C18  C19  N20    0.00   0.0  0
 1JC  CONST_26  C27  C26  N25  C24    0.00   0.0  0
 1JC  CONST_27  C27  C28  C29  C24    0.00   0.0  0
 1JC  CONST_28  C28  C29  C24  N25    0.00   0.0  0
 1JC  CONST_29  C28  C27  C26  N25    0.00   0.0  0
 1JC  CONST_30  C29  C24  N25  C26    0.00   0.0  0
 1JC  CONST_31  C29  C28  C27  C26    0.00   0.0  0
 1JC  CONST_32  C30  N20  C19  C18  180.00   0.0  0
 1JC  CONST_33  C30  N20  N21  C22  180.00   0.0  0
 1JC  CONST_34  C14  C12  C13  C8   180.00   0.0  0
 1JC  CONST_35  C14  C12  C11  C10  180.00   0.0  0
 1JC  CONST_36  C26  N25  C24  C23  180.00   0.0  0
 1JC  CONST_37  C28  C29  C24  C23  180.00   0.0  0
 1JC  CONST_38  H11  C19  C18  C      0.00   0.0  0
 1JC  CONST_39  H12  C22  C18  C      0.00   0.0  0
 1JC  CONST_40  H2   C4   C    C1   180.00   0.0  0
 1JC  CONST_41  H1   C1   N    C2   180.00   0.0  0
 1JC  CONST_42  H5   C10  C7   C6     0.00   0.0  0
 1JC  CONST_43  H7   C13  C8   C7   180.00   0.0  0
 1JC  CONST_44  H6   C11  C10  C7   180.00   0.0  0
 1JC  CONST_45  H15  C26  N25  C24  180.00   0.0  0
 1JC  CONST_46  H17  C28  C29  C24  180.00   0.0  0
 1JC  CONST_47  H18  C29  C24  N25  180.00   0.0  0
 1JC  CONST_48  H16  C27  C26  N25  180.00   0.0  0
 1JC  Var_01    C6   C5   C2   N    161.04  30.0  1
 1JC  Var_02    C7   C6   C5   C2    -0.27  30.0  1
 1JC  Var_03    C8   C9   C3   C2    42.14  30.0  1
 1JC  Var_04    C7   C8   C9   C3   -41.80  30.0  1
 1JC  Var_05    C8   C7   C6   C5    21.42  30.0  1
 1JC  Var_06    N33  C34  C35  C30  -57.67  30.0  1
 1JC  Var_07    N33  C32  C31  C30   57.55  30.0  1
 1JC  Var_08    C34  N33  C32  C31  -62.21  30.0  1
 1JC  Var_09    C35  C34  N33  C32   62.31  30.0  1
 1JC  Var_10    S    C14  C12  C11   89.67  30.0  2
 1JC  Var_11    N25  C24  C23  N15  -62.85  30.0  2
 1JC  Var_12    O17  S    C14  C12   65.52  30.0  1
 1JC  Var_13    C24  C23  N15  S    138.86  30.0  3
 1JC  Var_14    C23  N15  S    C14   69.78  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
 1JC  chir_01  C30  C35  C31  N20  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
 1JC  plan-1  C    0.020
 1JC  plan-1  C18  0.020
 1JC  plan-1  C19  0.020
 1JC  plan-1  N20  0.020
 1JC  plan-1  N21  0.020
 1JC  plan-1  C22  0.020
 1JC  plan-1  C30  0.020
 1JC  plan-1  H11  0.020
 1JC  plan-1  H12  0.020
 1JC  plan-2  C23  0.020
 1JC  plan-2  C24  0.020
 1JC  plan-2  N25  0.020
 1JC  plan-2  C26  0.020
 1JC  plan-2  C27  0.020
 1JC  plan-2  C28  0.020
 1JC  plan-2  C29  0.020
 1JC  plan-2  H15  0.020
 1JC  plan-2  H16  0.020
 1JC  plan-2  H17  0.020
 1JC  plan-2  H18  0.020
 1JC  plan-3  C    0.020
 1JC  plan-3  C1   0.020
 1JC  plan-3  N    0.020
 1JC  plan-3  C2   0.020
 1JC  plan-3  C3   0.020
 1JC  plan-3  C4   0.020
 1JC  plan-3  C5   0.020
 1JC  plan-3  C9   0.020
 1JC  plan-3  C18  0.020
 1JC  plan-3  H1   0.020
 1JC  plan-3  H2   0.020
 1JC  plan-4  C6   0.020
 1JC  plan-4  C7   0.020
 1JC  plan-4  C8   0.020
 1JC  plan-4  C9   0.020
 1JC  plan-4  C10  0.020
 1JC  plan-4  C11  0.020
 1JC  plan-4  C12  0.020
 1JC  plan-4  C13  0.020
 1JC  plan-4  C14  0.020
 1JC  plan-4  H5   0.020
 1JC  plan-4  H6   0.020
 1JC  plan-4  H7   0.020
 1JC  plan-5  C3   0.020
 1JC  plan-5  C8   0.020
 1JC  plan-5  C9   0.020
 1JC  plan-5  O    0.020

