# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 20:56:49 2022
#   Inital geometry file: a 166 line input string
#   Ligand name: 3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5C(=O)N(C)C=Nc35)c(Cl)cn2
#
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
 YJS  YJS  "3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide"
  ligand  65  40  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YJS
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
 YJS  N11   N   NH1   0  -0.753   -7.8589   1.3375  196.5262
 YJS  C12   C   C     0   0.548   -7.2161   0.1785  196.8357
 YJS  O13   O   O     0  -0.423   -7.7425  -0.9035  196.9582
 YJS  C01   C   CH3   0  -0.660  -12.1344  -1.9149  197.3840
 YJS  C02   C   CH1   0  -0.153  -12.0774  -1.5745  195.8971
 YJS  C03   C   CH2   0  -0.172  -12.9980  -2.4520  195.0554
 YJS  C05   C   CH2   0  -0.192  -14.6275  -0.8343  194.8981
 YJS  C06   C   CH2   0  -0.318  -13.8132   0.1533  195.7090
 YJS  C08   C   CR6   0   0.571  -11.4694   0.8098  195.8472
 YJS  C09   C   CR16  0  -0.495  -10.1203   0.5078  196.1131
 YJS  C10   C   CR6   0   0.585   -9.2059   1.5367  196.2667
 YJS  C14   C   CH2   0  -0.470   -5.7120   0.3664  197.0014
 YJS  C16   C   CR15  0  -0.053   -4.6339  -1.8882  197.0364
 YJS  C17   C   CR5   0   0.007   -4.2551  -2.8069  197.9785
 YJS  C18   C   CR56  0  -0.181   -4.5514  -2.2103  199.2442
 YJS  C19   C   CR56  0   0.520   -5.0981  -0.9607  198.9901
 YJS  C21   C   CR16  0   0.153   -5.4407  -0.4846  201.1189
 YJS  C24   C   CR6   0   0.505   -4.4679  -2.6522  200.6012
 YJS  C26   C   CR6   0   0.030   -3.6636  -4.1171  197.6940
 YJS  C27   C   CR16  0  -0.323   -2.5310  -4.5656  198.3595
 YJS  C28   C   CR6   0  -0.153   -1.9623  -5.8047  198.0867
 YJS  C29   C   C     0   0.471   -0.7155  -6.1749  198.8240
 YJS  C32   C   CR6   0   0.399   -2.5112  -6.6265  197.0916
 YJS  C34   C   CR6   0  -0.124   -3.6411  -6.1607  196.4150
 YJS  C36   C   CR16  0  -0.275   -4.2135  -4.9399  196.7111
 YJS  C37   C   CR6   0  -0.252   -9.6820   2.8531  196.1488
 YJS  C39   C   CR16  0  -0.039  -11.0231   3.0515  195.9074
 YJS  N07   N   NT    0  -0.510  -12.3964  -0.1734  195.6389
 YJS  N15   N   NR5   0  -0.496   -5.1239  -0.7649  197.6513
 YJS  N20   N   N     0  -0.454   -5.5489  -0.0748  199.8993
 YJS  N22   N   NR6   0  -0.511   -4.9387  -1.6835  201.5061
 YJS  N30   N   NH2   0  -0.829   -0.6243  -7.4841  199.1832
 YJS  N40   N   N     0  -0.482  -11.8979   2.0713  195.7671
 YJS  O04   O   O2    0  -0.473  -14.3573  -2.1662  195.2690
 YJS  O31   O   O     0  -0.434    0.1646  -5.3642  199.0351
 YJS  O33   O   OH1   0  -0.596   -2.0156  -7.8094  196.7151
 YJS  CL35  CL  CL    0  -0.103   -4.3349  -7.1555  195.1829
 YJS  CL38  CL  CL    0  -0.118   -8.6292   4.2165  196.3266
 YJS  H111  H   HNH1  0   0.418   -7.2870   2.1712  196.5213
 YJS  H011  H   HCH3  0   0.235  -11.8458  -2.9536  197.5471
 YJS  H012  H   HCH3  0   0.238  -11.4518  -1.2865  197.9571
 YJS  H013  H   HCH3  0   0.233  -13.1378  -1.7773  197.7867
 YJS  H021  H   HCH1  0   0.263  -11.0742  -1.7800  195.5199
 YJS  H031  H   HCH2  0   0.241  -12.8333  -3.4994  195.3136
 YJS  H032  H   HCH2  0   0.217  -12.7418  -2.3217  193.9940
 YJS  H051  H   HCH2  0   0.242  -15.6900  -0.6516  195.0642
 YJS  H052  H   HCH2  0   0.205  -14.4221  -0.6877  193.8281
 YJS  H061  H   HCH2  0   0.269  -13.9748   1.1513  195.3104
 YJS  H062  H   HCH2  0   0.231  -14.1588   0.1607  196.7503
 YJS  H091  H   HCR6  0   0.306   -9.7828  -0.5077  196.2062
 YJS  H142  H   HCH2  0   0.330   -5.2614   0.4910  196.0141
 YJS  H141  H   HCH2  0   0.312   -5.4912   1.2721  197.5683
 YJS  H161  H   HCR5  0   0.298   -4.5602  -1.9366  195.9611
 YJS  H211  H   HCR6  0   0.293   -5.7737   0.1628  201.9207
 YJS  H231  H   HCH3  0   0.261   -5.2585  -1.1727  203.4975
 YJS  H233  H   HCH3  0   0.261   -5.5192  -2.8824  203.1340
 YJS  H232  H   HCH3  0   0.262   -3.8732  -2.2365  203.2310
 YJS  H271  H   HCR6  0   0.261   -2.0710  -3.9386  199.1108
 YJS  H361  H   HCR6  0   0.277   -5.1032  -4.6284  196.1791
 YJS  H391  H   HCR6  0   0.279  -11.4072   4.0631  195.8286
 YJS  H301  H   HNH2  0   0.409    0.1799  -7.7518  199.7333
 YJS  H302  H   HNH2  0   0.418   -1.4679  -7.9875  199.4190
 YJS  H331  H   HOH1  0   0.477   -1.2421  -8.0487  197.2496
 YJS  O25   O   O     0  -0.467   -4.0569  -3.7242  201.0138
 YJS  C23   C   CH3   0  -0.516   -4.8930  -2.0184  202.9228

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
 YJS  C39   N40   aromatic  1.321  0.020  1.321
 YJS  C39   C37   aromatic  1.377  0.020  1.377
 YJS  CL38  C37   single    1.732  0.020  1.732
 YJS  N40   C08   aromatic  1.335  0.020  1.335
 YJS  CL35  C34   single    1.729  0.020  1.729
 YJS  C37   C10   aromatic  1.405  0.020  1.405
 YJS  C05   C06   single    1.515  0.020  1.515
 YJS  C05   O04   single    1.409  0.020  1.409
 YJS  C06   N07   single    1.456  0.020  1.456
 YJS  C08   N07   single    1.367  0.020  1.367
 YJS  C08   C09   aromatic  1.408  0.020  1.408
 YJS  C10   C09   aromatic  1.385  0.020  1.385
 YJS  C10   N11   single    1.386  0.020  1.386
 YJS  N07   C02   single    1.460  0.020  1.460
 YJS  C34   C36   aromatic  1.380  0.020  1.380
 YJS  C34   C32   aromatic  1.397  0.020  1.397
 YJS  O33   C32   single    1.337  0.020  1.337
 YJS  N11   C12   single    1.361  0.020  1.361
 YJS  C36   C26   aromatic  1.395  0.020  1.395
 YJS  O04   C03   single    1.405  0.020  1.405
 YJS  C32   C28   aromatic  1.402  0.020  1.402
 YJS  C02   C03   single    1.525  0.020  1.525
 YJS  C02   C01   single    1.526  0.020  1.526
 YJS  C12   O13   double    1.210  0.020  1.210
 YJS  C12   C14   single    1.525  0.020  1.525
 YJS  C16   N15   aromatic  1.371  0.020  1.371
 YJS  C16   C17   aromatic  1.369  0.020  1.369
 YJS  C26   C17   single    1.465  0.020  1.465
 YJS  C26   C27   aromatic  1.388  0.020  1.388
 YJS  C14   N15   single    1.431  0.020  1.431
 YJS  C28   C27   aromatic  1.390  0.020  1.390
 YJS  C28   C29   single    1.495  0.020  1.495
 YJS  N30   C29   single    1.361  0.020  1.361
 YJS  N15   C19   aromatic  1.353  0.020  1.353
 YJS  C17   C18   aromatic  1.430  0.020  1.430
 YJS  C29   O31   double    1.215  0.020  1.215
 YJS  C19   C18   aromatic  1.387  0.020  1.387
 YJS  C19   N20   single    1.347  0.020  1.347
 YJS  C18   C24   single    1.430  0.020  1.430
 YJS  N20   C21   double    1.291  0.020  1.291
 YJS  C24   O25   double    1.220  0.020  1.220
 YJS  C24   N22   single    1.407  0.020  1.407
 YJS  C21   N22   single    1.356  0.020  1.356
 YJS  N22   C23   single    1.456  0.020  1.456
 YJS  N11   H111  single    0.860  0.020  1.020
 YJS  C01   H011  single    0.970  0.020  1.090
 YJS  C01   H012  single    0.970  0.020  1.090
 YJS  C01   H013  single    0.970  0.020  1.090
 YJS  C02   H021  single    0.970  0.020  1.090
 YJS  C03   H031  single    0.970  0.020  1.090
 YJS  C03   H032  single    0.970  0.020  1.090
 YJS  C05   H051  single    0.970  0.020  1.090
 YJS  C05   H052  single    0.970  0.020  1.090
 YJS  C06   H061  single    0.970  0.020  1.090
 YJS  C06   H062  single    0.970  0.020  1.090
 YJS  C09   H091  single    0.930  0.020  1.080
 YJS  C14   H142  single    0.970  0.020  1.090
 YJS  C14   H141  single    0.970  0.020  1.090
 YJS  C16   H161  single    0.930  0.020  1.080
 YJS  C21   H211  single    0.930  0.020  1.080
 YJS  C23   H231  single    0.970  0.020  1.090
 YJS  C23   H233  single    0.970  0.020  1.090
 YJS  C23   H232  single    0.970  0.020  1.090
 YJS  C27   H271  single    0.930  0.020  1.080
 YJS  C36   H361  single    0.930  0.020  1.080
 YJS  C39   H391  single    0.930  0.020  1.080
 YJS  N30   H301  single    0.890  0.020  1.040
 YJS  N30   H302  single    0.890  0.020  1.040
 YJS  O33   H331  single    0.850  0.020  0.980

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
 YJS  H111  N11  C10   115.49  3.000
 YJS  H111  N11  C12   115.86  3.000
 YJS  C10   N11  C12   128.60  3.000
 YJS  C14   C12  O13   121.90  3.000
 YJS  C14   C12  N11   112.68  3.000
 YJS  O13   C12  N11   125.41  3.000
 YJS  H013  C01  H012  108.02  3.000
 YJS  H013  C01  H011  107.97  3.000
 YJS  H012  C01  H011  107.74  3.000
 YJS  H013  C01  C02   111.47  3.000
 YJS  H012  C01  C02   111.10  3.000
 YJS  H011  C01  C02   110.38  3.000
 YJS  H021  C02  N07   108.69  3.000
 YJS  H021  C02  C03   104.82  3.000
 YJS  N07   C02  C03   108.83  3.000
 YJS  H021  C02  C01   109.21  3.000
 YJS  C03   C02  C01   112.75  3.000
 YJS  N07   C02  C01   112.22  3.000
 YJS  H032  C03  H031  107.88  3.000
 YJS  H032  C03  O04   110.36  3.000
 YJS  H031  C03  O04   107.77  3.000
 YJS  H032  C03  C02   108.90  3.000
 YJS  H031  C03  C02   109.30  3.000
 YJS  O04   C03  C02   112.51  3.000
 YJS  H052  C05  H051  107.93  3.000
 YJS  H052  C05  O04   110.28  3.000
 YJS  H051  C05  O04   107.76  3.000
 YJS  H052  C05  C06   109.49  3.000
 YJS  H051  C05  C06   109.43  3.000
 YJS  O04   C05  C06   111.85  3.000
 YJS  H062  C06  H061  107.17  3.000
 YJS  H062  C06  N07   110.72  3.000
 YJS  H061  C06  N07   109.46  3.000
 YJS  H062  C06  C05   110.07  3.000
 YJS  H061  C06  C05   108.81  3.000
 YJS  N07   C06  C05   110.54  3.000
 YJS  N40   C08  N07   116.93  3.000
 YJS  N07   C08  C09   121.61  3.000
 YJS  N40   C08  C09   121.45  3.000
 YJS  H091  C09  C10   119.03  3.000
 YJS  H091  C09  C08   121.35  3.000
 YJS  C10   C09  C08   119.62  3.000
 YJS  C37   C10  C09   117.59  3.000
 YJS  C09   C10  N11   123.75  3.000
 YJS  C37   C10  N11   118.66  3.000
 YJS  H141  C14  H142  106.95  3.000
 YJS  H141  C14  N15   109.70  3.000
 YJS  H142  C14  N15   109.34  3.000
 YJS  H141  C14  C12   111.00  3.000
 YJS  H142  C14  C12   108.83  3.000
 YJS  N15   C14  C12   110.93  3.000
 YJS  H161  C16  N15   120.54  3.000
 YJS  H161  C16  C17   129.55  3.000
 YJS  N15   C16  C17   109.88  3.000
 YJS  C26   C17  C18   128.93  3.000
 YJS  C18   C17  C16   105.76  3.000
 YJS  C26   C17  C16   125.31  3.000
 YJS  C24   C18  C19   118.38  3.000
 YJS  C24   C18  C17   134.34  3.000
 YJS  C19   C18  C17   107.17  3.000
 YJS  N20   C19  N15   124.49  3.000
 YJS  N20   C19  C18   126.91  3.000
 YJS  N15   C19  C18   108.60  3.000
 YJS  H211  C21  N22   115.52  3.000
 YJS  H211  C21  N20   118.94  3.000
 YJS  N22   C21  N20   125.54  3.000
 YJS  O25   C24  N22   120.02  3.000
 YJS  N22   C24  C18   112.22  3.000
 YJS  O25   C24  C18   127.75  3.000
 YJS  C36   C26  C27   117.97  3.000
 YJS  C27   C26  C17   121.68  3.000
 YJS  C36   C26  C17   120.34  3.000
 YJS  H271  C27  C28   118.63  3.000
 YJS  H271  C27  C26   119.53  3.000
 YJS  C28   C27  C26   121.84  3.000
 YJS  C32   C28  C29   122.09  3.000
 YJS  C29   C28  C27   117.71  3.000
 YJS  C32   C28  C27   120.09  3.000
 YJS  O31   C29  N30   123.20  3.000
 YJS  O31   C29  C28   121.63  3.000
 YJS  N30   C29  C28   115.11  3.000
 YJS  O33   C32  C34   117.30  3.000
 YJS  O33   C32  C28   124.98  3.000
 YJS  C34   C32  C28   117.70  3.000
 YJS  CL35  C34  C36   119.69  3.000
 YJS  C36   C34  C32   121.76  3.000
 YJS  CL35  C34  C32   118.55  3.000
 YJS  H361  C36  C34   119.33  3.000
 YJS  H361  C36  C26   120.04  3.000
 YJS  C34   C36  C26   120.62  3.000
 YJS  CL38  C37  C39   119.78  3.000
 YJS  CL38  C37  C10   121.54  3.000
 YJS  C39   C37  C10   118.67  3.000
 YJS  H391  C39  N40   116.72  3.000
 YJS  H391  C39  C37   119.46  3.000
 YJS  N40   C39  C37   123.82  3.000
 YJS  C08   N07  C06   119.42  3.000
 YJS  C08   N07  C02   121.00  3.000
 YJS  C06   N07  C02   114.80  3.000
 YJS  C19   N15  C16   108.56  3.000
 YJS  C19   N15  C14   124.85  3.000
 YJS  C16   N15  C14   126.21  3.000
 YJS  C21   N20  C19   113.63  3.000
 YJS  C24   N22  C23   117.19  3.000
 YJS  C23   N22  C21   119.51  3.000
 YJS  C24   N22  C21   123.30  3.000
 YJS  H302  N30  H301  113.92  3.000
 YJS  H302  N30  C29   119.02  3.000
 YJS  H301  N30  C29   116.87  3.000
 YJS  C39   N40  C08   118.83  3.000
 YJS  C05   O04  C03   109.74  3.000
 YJS  H331  O33  C32   111.02  3.000
 YJS  H232  C23  H233  108.99  3.000
 YJS  H232  C23  H231  108.78  3.000
 YJS  H233  C23  H231  108.79  3.000
 YJS  H232  C23  N22   110.56  3.000
 YJS  H233  C23  N22   110.70  3.000
 YJS  H231  C23  N22   108.98  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
 YJS  CONST_01  C37   C39  N40  C08     0.00   0.0  0
 YJS  CONST_02  C37   C10  C09  C08     0.00   0.0  0
 YJS  CONST_03  C39   N40  C08  C09     0.00   0.0  0
 YJS  CONST_04  C39   C37  C10  C09     0.00   0.0  0
 YJS  CONST_05  N40   C39  C37  C10     0.00   0.0  0
 YJS  CONST_06  N40   C08  C09  C10     0.00   0.0  0
 YJS  CONST_07  C18   C19  N15  C16     0.00   0.0  0
 YJS  CONST_10  C19   C18  C17  C16     0.00   0.0  0
 YJS  CONST_11  C19   N15  C16  C17     0.00   0.0  0
 YJS  CONST_12  C34   C36  C26  C17   180.00   0.0  0
 YJS  CONST_13  C28   C27  C26  C17   180.00   0.0  0
 YJS  CONST_14  N15   C19  C18  C17     0.00   0.0  0
 YJS  CONST_15  N15   C16  C17  C18     0.00   0.0  0
 YJS  CONST_18  C26   C17  C18  C19   180.00   0.0  0
 YJS  CONST_19  C32   C34  C36  C26     0.00   0.0  0
 YJS  CONST_20  N15   C16  C17  C26   180.00   0.0  0
 YJS  CONST_21  C32   C28  C27  C26     0.00   0.0  0
 YJS  CONST_22  C34   C36  C26  C27     0.00   0.0  0
 YJS  CONST_23  C34   C32  C28  C27     0.00   0.0  0
 YJS  CONST_24  C36   C34  C32  C28     0.00   0.0  0
 YJS  CONST_25  C36   C26  C27  C28     0.00   0.0  0
 YJS  CONST_26  N07   C08  C09  C10   180.00   0.0  0
 YJS  CONST_27  C26   C17  C18  C24     0.00   0.0  0
 YJS  CONST_28  N07   C08  N40  C39   180.00   0.0  0
 YJS  CONST_29  C21   N22  C24  C18     0.00   0.0  0
 YJS  CONST_30  N22   C21  N20  C19     0.00   0.0  0
 YJS  CONST_31  N20   C21  N22  C24     0.00   0.0  0
 YJS  CONST_32  C39   C37  C10  N11   180.00   0.0  0
 YJS  CONST_33  C08   C09  C10  N11   180.00   0.0  0
 YJS  CONST_34  CL38  C37  C10  C09   180.00   0.0  0
 YJS  CONST_35  C17   C16  N15  C14   180.00   0.0  0
 YJS  CONST_36  C18   C19  N15  C14   180.00   0.0  0
 YJS  CONST_37  N20   C19  N15  C14     0.00   0.0  0
 YJS  CONST_38  CL35  C34  C36  C26   180.00   0.0  0
 YJS  CONST_39  C29   C28  C27  C26   180.00   0.0  0
 YJS  CONST_40  O33   C32  C28  C27   180.00   0.0  0
 YJS  CONST_41  CL35  C34  C32  C28   180.00   0.0  0
 YJS  CONST_42  C34   C32  C28  C29   180.00   0.0  0
 YJS  CONST_43  O33   C32  C34  C36   180.00   0.0  0
 YJS  CONST_44  CL38  C37  C39  N40   180.00   0.0  0
 YJS  CONST_45  C23   N22  C24  C18   180.00   0.0  0
 YJS  CONST_46  O25   C24  N22  C21   180.00   0.0  0
 YJS  CONST_47  N20   C21  N22  C23   180.00   0.0  0
 YJS  CONST_48  H391  C39  N40  C08   180.00   0.0  0
 YJS  CONST_49  H391  C39  C37  C10   180.00   0.0  0
 YJS  CONST_50  H361  C36  C26  C17     0.00   0.0  0
 YJS  CONST_51  H271  C27  C26  C17     0.00   0.0  0
 YJS  CONST_52  H161  C16  C17  C18   180.00   0.0  0
 YJS  CONST_53  H161  C16  N15  C19   180.00   0.0  0
 YJS  CONST_54  H161  C16  C17  C26     0.00   0.0  0
 YJS  CONST_55  H361  C36  C26  C27   180.00   0.0  0
 YJS  CONST_56  H361  C36  C34  C32   180.00   0.0  0
 YJS  CONST_57  H271  C27  C28  C32   180.00   0.0  0
 YJS  CONST_58  H271  C27  C26  C36   180.00   0.0  0
 YJS  CONST_59  H091  C09  C10  C37   180.00   0.0  0
 YJS  CONST_60  H091  C09  C08  N07     0.00   0.0  0
 YJS  CONST_61  H091  C09  C08  N40   180.00   0.0  0
 YJS  CONST_62  H211  C21  N20  C19   180.00   0.0  0
 YJS  CONST_63  H211  C21  N22  C24   180.00   0.0  0
 YJS  CONST_64  C37   C10  N11  C12   180.00   0.0  0
 YJS  CONST_65  C09   C10  N11  C12     0.00   0.0  0
 YJS  CONST_66  O25   C24  N22  C23     0.00   0.0  0
 YJS  CONST_67  H111  N11  C10  C09   180.00   0.0  0
 YJS  CONST_68  H111  N11  C10  C37     0.00   0.0  0
 YJS  CONST_69  H211  C21  N22  C23     0.00   0.0  0
 YJS  CONST_70  C10   N11  C12  O13     0.00   0.0  0
 YJS  CONST_71  C14   C12  N11  C10   180.00   0.0  0
 YJS  CONST_72  H301  N30  C29  C28   180.00   0.0  0
 YJS  CONST_74  H111  N11  C12  O13   180.00   0.0  0
 YJS  CONST_75  H111  N11  C12  C14     0.00   0.0  0
 YJS  CONST_76  H301  N30  C29  O31     0.00   0.0  0
 YJS  Var_01    C05   C06  N07  C02   -48.73  30.0  1
 YJS  Var_02    N40   C08  N07  C02  -170.88  30.0  1
 YJS  Var_03    C09   C08  N07  C02    10.09  30.0  1
 YJS  Var_04    C05   O04  C03  C02    61.70  30.0  1
 YJS  Var_05    C06   C05  O04  C03   -60.40  30.0  1
 YJS  Var_06    C08   N07  C06  C05   155.49  30.0  1
 YJS  Var_07    N40   C08  N07  C06   -16.63  30.0  1
 YJS  Var_08    C09   C08  N07  C06   164.34  30.0  1
 YJS  Var_09    O04   C05  C06  N07    53.51  30.0  1
 YJS  Var_10    H061  C06  N07  C02  -168.57  30.0  1
 YJS  Var_11    H062  C06  N07  C02    73.51  30.0  1
 YJS  Var_12    H051  C05  O04  C03   179.28  30.0  1
 YJS  Var_13    H052  C05  O04  C03    61.70  30.0  1
 YJS  Var_14    H031  C03  O04  C05  -177.73  30.0  1
 YJS  Var_15    H032  C03  O04  C05   -60.16  30.0  1
 YJS  Var_16    H061  C06  N07  C08    35.65  30.0  1
 YJS  Var_17    H062  C06  N07  C08   -82.27  30.0  1
 YJS  Var_18    H051  C05  C06  N07   172.85  30.0  1
 YJS  Var_19    H052  C05  C06  N07   -69.03  30.0  1
 YJS  Var_20    H061  C06  C05  O04   173.74  30.0  1
 YJS  Var_21    H062  C06  C05  O04   -69.11  30.0  1
 YJS  Var_22    C16   N15  C14  C12    89.37  30.0  2
 YJS  Var_23    C19   N15  C14  C12   -82.82  30.0  2
 YJS  Var_24    N30   C29  C28  C27   142.48  30.0  2
 YJS  Var_25    O31   C29  C28  C27   -40.13  30.0  2
 YJS  Var_26    N30   C29  C28  C32   -41.37  30.0  2
 YJS  Var_27    O31   C29  C28  C32   136.02  30.0  2
 YJS  Var_28    H142  C14  N15  C16   -30.66  30.0  2
 YJS  Var_29    H141  C14  N15  C16  -147.64  30.0  2
 YJS  Var_30    H142  C14  N15  C19   157.15  30.0  2
 YJS  Var_31    H141  C14  N15  C19    40.17  30.0  2
 YJS  Var_32    H231  C23  N22  C21    -2.55  30.0  3
 YJS  Var_33    H233  C23  N22  C21   117.07  30.0  3
 YJS  Var_34    H232  C23  N22  C21  -122.05  30.0  3
 YJS  Var_35    H231  C23  N22  C24   178.41  30.0  3
 YJS  Var_36    H233  C23  N22  C24   -61.98  30.0  3
 YJS  Var_37    H232  C23  N22  C24    58.91  30.0  3
 YJS  Var_38    N15   C14  C12  N11   165.10  30.0  3
 YJS  Var_39    N15   C14  C12  O13   -15.73  30.0  3
 YJS  Var_40    H142  C14  C12  N11   -74.57  30.0  3
 YJS  Var_41    H141  C14  C12  N11    42.87  30.0  3
 YJS  Var_42    H142  C14  C12  O13   104.60  30.0  3
 YJS  Var_43    H141  C14  C12  O13  -137.97  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
 YJS  chir_01  C02  N07  C03  C01  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
 YJS  plan-1  C17   0.020
 YJS  plan-1  C26   0.020
 YJS  plan-1  C27   0.020
 YJS  plan-1  C28   0.020
 YJS  plan-1  C29   0.020
 YJS  plan-1  C32   0.020
 YJS  plan-1  C34   0.020
 YJS  plan-1  C36   0.020
 YJS  plan-1  O33   0.020
 YJS  plan-1  CL35  0.020
 YJS  plan-1  H271  0.020
 YJS  plan-1  H361  0.020
 YJS  plan-2  N11   0.020
 YJS  plan-2  C08   0.020
 YJS  plan-2  C09   0.020
 YJS  plan-2  C10   0.020
 YJS  plan-2  C37   0.020
 YJS  plan-2  C39   0.020
 YJS  plan-2  N07   0.020
 YJS  plan-2  N40   0.020
 YJS  plan-2  CL38  0.020
 YJS  plan-2  H091  0.020
 YJS  plan-2  H391  0.020
 YJS  plan-3  N11   0.020
 YJS  plan-3  C12   0.020
 YJS  plan-3  O13   0.020
 YJS  plan-3  C10   0.020
 YJS  plan-3  C14   0.020
 YJS  plan-3  H111  0.020
 YJS  plan-4  C28   0.020
 YJS  plan-4  C29   0.020
 YJS  plan-4  N30   0.020
 YJS  plan-4  O31   0.020
 YJS  plan-4  H301  0.020
 YJS  plan-4  H302  0.020
 YJS  plan-5  C14   0.020
 YJS  plan-5  C16   0.020
 YJS  plan-5  C17   0.020
 YJS  plan-5  C18   0.020
 YJS  plan-5  C19   0.020
 YJS  plan-5  C21   0.020
 YJS  plan-5  C24   0.020
 YJS  plan-5  C26   0.020
 YJS  plan-5  N15   0.020
 YJS  plan-5  N20   0.020
 YJS  plan-5  N22   0.020
 YJS  plan-5  H161  0.020
 YJS  plan-5  H211  0.020
 YJS  plan-5  O25   0.020
 YJS  plan-5  C23   0.020

