# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 06:35:52 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cc(C(N)=O)c(n4C)c5cc(Cl)ccc5C)cc2
#
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
 BJG  BJG  2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide  ligand  67  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BJG
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
 BJG  C8    C   CH2   0  -0.307   -8.3718  -0.3936   0.8873
 BJG  C9    C   CH2   0  -0.273   -9.7465   0.1633   1.2082
 BJG  N10   N   NT    0  -0.412  -10.3890   0.6806   0.0193
 BJG  C35   C   CH3   0  -0.509  -11.7291   1.1446   0.2932
 BJG  C11   C   CH2   0  -0.280   -9.5703   1.7201  -0.5681
 BJG  C12   C   CH2   0  -0.298   -8.1945   1.1869  -0.9150
 BJG  N7    N   NT    0  -0.515   -7.5496   0.6220   0.2626
 BJG  C16   C   CR6   0   0.350   -6.1765   0.3722   0.1693
 BJG  C17   C   CR16  0  -0.297   -5.3031   1.3810  -0.2618
 BJG  C18   C   CR16  0  -0.316   -3.9416   1.1721  -0.3319
 BJG  C15   C   CR16  0  -0.331   -5.5979  -0.8462   0.5271
 BJG  C14   C   CR16  0  -0.286   -4.2242  -1.0559   0.4774
 BJG  C13   C   CR6   0   0.346   -3.3691  -0.0497   0.0393
 BJG  N34   N   NH1   0  -0.764   -1.9778  -0.1421  -0.0234
 BJG  C23   C   CR6   0   0.608   -1.1516  -1.2187   0.0181
 BJG  N24   N   N     0  -0.499    0.1493  -0.9102  -0.0389
 BJG  N22   N   N     0  -0.467   -1.6561  -2.4442   0.1103
 BJG  C21   C   CR16  0   0.022   -0.7695  -3.4349   0.1188
 BJG  C20   C   CR16  0  -0.382    0.5904  -3.2386   0.0430
 BJG  C19   C   CR6   0   0.258    1.0205  -1.9063  -0.0256
 BJG  C29   C   CR5   0   0.351    2.4428  -1.6007  -0.0393
 BJG  N25   N   NR5   0  -0.518    3.0054  -0.4066  -0.4317
 BJG  C33   C   CH3   0  -0.500    2.3158   0.7208  -1.0368
 BJG  C28   C   CR15  0  -0.370    3.4600  -2.4191   0.3949
 BJG  C27   C   CR5   0  -0.143    4.6691  -1.7069   0.2719
 BJG  C30   C   C     0   0.449    6.0307  -2.1429   0.6241
 BJG  O31   O   O     0  -0.473    7.0156  -1.4579   0.3733
 BJG  N32   N   NH2   0  -0.801    6.1247  -3.3396   1.2318
 BJG  C26   C   CR5   0   0.325    4.3474  -0.4617  -0.2493
 BJG  C1    C   CR6   0   0.011    5.2149   0.6922  -0.5478
 BJG  C2    C   CR16  0  -0.203    5.2615   1.7345   0.3713
 BJG  C3    C   CR6   0  -0.046    6.0547   2.8405   0.1156
 BJG  CL1   CL  CL    0  -0.128    6.1122   4.1323   1.2717
 BJG  C4    C   CR16  0  -0.174    6.7975   2.9265  -1.0483
 BJG  C5    C   CR16  0  -0.289    6.7341   1.8831  -1.9607
 BJG  C6    C   CR6   0   0.120    5.9521   0.7551  -1.7349
 BJG  C36   C   CH3   0  -0.730    5.9134  -0.3599  -2.7349
 BJG  H81C  H   HCH2  0   0.243   -7.9078  -0.7115   1.8221
 BJG  H82C  H   HCH2  0   0.207   -8.4766  -1.2865   0.2513
 BJG  H91C  H   HCH2  0   0.233  -10.3583  -0.6383   1.6286
 BJG  H92C  H   HCH2  0   0.194   -9.6456   0.9395   1.9873
 BJG  H351  H   HCH3  0   0.193  -11.7619   1.9772   1.0134
 BJG  H352  H   HCH3  0   0.228  -12.2031   1.4845  -0.6290
 BJG  H353  H   HCH3  0   0.229  -12.3315   0.3299   0.6981
 BJG  H111  H   HCH2  0   0.234  -10.0477   2.0798  -1.4827
 BJG  H112  H   HCH2  0   0.196   -9.4662   2.5873   0.1080
 BJG  H121  H   HCH2  0   0.215   -8.2874   0.4305  -1.7088
 BJG  H122  H   HCH2  0   0.241   -7.5980   2.0054  -1.3136
 BJG  H17   H   HCR6  0   0.243   -5.6857   2.3558  -0.5346
 BJG  H15   H   HCR6  0   0.246   -6.2108  -1.6735   0.8578
 BJG  H18   H   HCR6  0   0.229   -3.3054   1.9828  -0.6689
 BJG  H14   H   HCR6  0   0.270   -3.8344  -2.0165   0.7718
 BJG  H34   H   HNH1  0   0.379   -1.4899   0.7295  -0.1630
 BJG  H21   H   HCR6  0   0.250   -1.1743  -4.4389   0.1840
 BJG  H20   H   HCR6  0   0.237    1.2764  -4.0715   0.0298
 BJG  H28   H   HCR5  0   0.212    3.3216  -3.4168   0.7824
 BJG  H331  H   HCH3  0   0.248    1.7922   1.3110  -0.2897
 BJG  H332  H   HCH3  0   0.257    3.0461   1.3484  -1.5383
 BJG  H333  H   HCH3  0   0.258    1.5985   0.3715  -1.7719
 BJG  H321  H   HNH2  0   0.384    5.3253  -3.8962   1.4759
 BJG  H322  H   HNH2  0   0.381    7.0288  -3.7044   1.4813
 BJG  H2    H   HCR6  0   0.251    4.6817   1.6786   1.2836
 BJG  H4    H   HCR6  0   0.256    7.4147   3.7918  -1.2487
 BJG  H5    H   HCR6  0   0.231    7.3124   1.9538  -2.8739
 BJG  H361  H   HCH3  0   0.237    4.8926  -0.6587  -2.9762
 BJG  H362  H   HCH3  0   0.234    6.4042  -0.0702  -3.6626
 BJG  H363  H   HCH3  0   0.256    6.4238  -1.2428  -2.3476

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
 BJG  C8   C9    single    1.517  0.020  1.517
 BJG  C8   N7    single    1.448  0.020  1.448
 BJG  C9   N10   single    1.447  0.020  1.447
 BJG  N10  C35   single    1.444  0.020  1.444
 BJG  N10  C11   single    1.448  0.020  1.448
 BJG  C11  C12   single    1.516  0.020  1.516
 BJG  C12  N7    single    1.457  0.020  1.457
 BJG  N7   C16   single    1.399  0.020  1.399
 BJG  C16  C17   aromatic  1.402  0.020  1.402
 BJG  C16  C15   aromatic  1.396  0.020  1.396
 BJG  C17  C18   aromatic  1.379  0.020  1.379
 BJG  C18  C13   aromatic  1.399  0.020  1.399
 BJG  C15  C14   aromatic  1.390  0.020  1.390
 BJG  C14  C13   aromatic  1.391  0.020  1.391
 BJG  C13  N34   single    1.396  0.020  1.396
 BJG  N34  C23   single    1.358  0.020  1.358
 BJG  C23  N24   aromatic  1.338  0.020  1.338
 BJG  C23  N22   aromatic  1.328  0.020  1.328
 BJG  N24  C19   aromatic  1.323  0.020  1.323
 BJG  N22  C21   aromatic  1.329  0.020  1.329
 BJG  C21  C20   aromatic  1.376  0.020  1.376
 BJG  C20  C19   aromatic  1.402  0.020  1.402
 BJG  C19  C29   single    1.455  0.020  1.455
 BJG  C29  N25   aromatic  1.377  0.020  1.377
 BJG  C29  C28   aromatic  1.376  0.020  1.376
 BJG  N25  C33   single    1.454  0.020  1.454
 BJG  N25  C26   aromatic  1.355  0.020  1.355
 BJG  C28  C27   aromatic  1.409  0.020  1.409
 BJG  C27  C30   single    1.472  0.020  1.472
 BJG  C27  C26   aromatic  1.388  0.020  1.388
 BJG  C30  O31   double    1.226  0.020  1.226
 BJG  C30  N32   single    1.345  0.020  1.345
 BJG  C26  C1    single    1.474  0.020  1.474
 BJG  C1   C2    aromatic  1.390  0.020  1.390
 BJG  C1   C6    aromatic  1.399  0.020  1.399
 BJG  C2   C3    aromatic  1.385  0.020  1.385
 BJG  C3   CL1   single    1.735  0.020  1.735
 BJG  C3   C4    aromatic  1.383  0.020  1.383
 BJG  C4   C5    aromatic  1.388  0.020  1.388
 BJG  C5   C6    aromatic  1.391  0.020  1.391
 BJG  C6   C36   single    1.498  0.020  1.498
 BJG  C8   H81C  single    0.970  0.020  1.090
 BJG  C8   H82C  single    0.970  0.020  1.090
 BJG  C9   H91C  single    0.970  0.020  1.090
 BJG  C9   H92C  single    0.970  0.020  1.090
 BJG  C35  H351  single    0.970  0.020  1.090
 BJG  C35  H352  single    0.970  0.020  1.090
 BJG  C35  H353  single    0.970  0.020  1.090
 BJG  C11  H111  single    0.970  0.020  1.090
 BJG  C11  H112  single    0.970  0.020  1.090
 BJG  C12  H121  single    0.970  0.020  1.090
 BJG  C12  H122  single    0.970  0.020  1.090
 BJG  C17  H17   single    0.930  0.020  1.080
 BJG  C15  H15   single    0.930  0.020  1.080
 BJG  C18  H18   single    0.930  0.020  1.080
 BJG  C14  H14   single    0.930  0.020  1.080
 BJG  N34  H34   single    0.860  0.020  1.020
 BJG  C21  H21   single    0.930  0.020  1.080
 BJG  C20  H20   single    0.930  0.020  1.080
 BJG  C28  H28   single    0.930  0.020  1.080
 BJG  C33  H331  single    0.970  0.020  1.090
 BJG  C33  H332  single    0.970  0.020  1.090
 BJG  C33  H333  single    0.970  0.020  1.090
 BJG  N32  H321  single    0.860  0.020  1.020
 BJG  N32  H322  single    0.860  0.020  1.020
 BJG  C2   H2    single    0.930  0.020  1.080
 BJG  C4   H4    single    0.930  0.020  1.080
 BJG  C5   H5    single    0.930  0.020  1.080
 BJG  C36  H361  single    0.970  0.020  1.090
 BJG  C36  H362  single    0.970  0.020  1.090
 BJG  C36  H363  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
 BJG  H82C  C8   H81C  107.40  3.000
 BJG  H82C  C8   N7    111.93  3.000
 BJG  H81C  C8   N7    109.42  3.000
 BJG  H82C  C8   C9    109.48  3.000
 BJG  H81C  C8   C9    108.12  3.000
 BJG  N7    C8   C9    110.37  3.000
 BJG  H92C  C9   H91C  107.18  3.000
 BJG  H92C  C9   N10   111.65  3.000
 BJG  H91C  C9   N10   109.26  3.000
 BJG  H92C  C9   C8    108.93  3.000
 BJG  H91C  C9   C8    108.63  3.000
 BJG  N10   C9   C8    111.08  3.000
 BJG  C11   N10  C35   111.77  3.000
 BJG  C11   N10  C9    109.81  3.000
 BJG  C35   N10  C9    111.78  3.000
 BJG  H353  C35  H352  107.84  3.000
 BJG  H353  C35  H351  107.78  3.000
 BJG  H352  C35  H351  107.71  3.000
 BJG  H353  C35  N10   110.04  3.000
 BJG  H352  C35  N10   110.05  3.000
 BJG  H351  C35  N10   113.24  3.000
 BJG  H112  C11  H111  107.17  3.000
 BJG  H112  C11  C12   109.31  3.000
 BJG  H111  C11  C12   108.71  3.000
 BJG  H112  C11  N10   111.64  3.000
 BJG  H111  C11  N10   109.20  3.000
 BJG  C12   C11  N10   110.70  3.000
 BJG  H122  C12  H121  107.39  3.000
 BJG  H122  C12  N7    110.19  3.000
 BJG  H121  C12  N7    110.73  3.000
 BJG  H122  C12  C11   108.46  3.000
 BJG  H121  C12  C11   109.29  3.000
 BJG  N7    C12  C11   110.69  3.000
 BJG  C16   N7   C12   116.74  3.000
 BJG  C16   N7   C8    117.44  3.000
 BJG  C12   N7   C8    111.67  3.000
 BJG  C15   C16  C17   116.66  3.000
 BJG  C15   C16  N7    123.08  3.000
 BJG  C17   C16  N7    120.23  3.000
 BJG  H17   C17  C18   118.20  3.000
 BJG  H17   C17  C16   120.35  3.000
 BJG  C18   C17  C16   121.44  3.000
 BJG  H18   C18  C13   119.68  3.000
 BJG  H18   C18  C17   118.80  3.000
 BJG  C13   C18  C17   121.51  3.000
 BJG  H15   C15  C14   117.10  3.000
 BJG  H15   C15  C16   120.75  3.000
 BJG  C14   C15  C16   122.15  3.000
 BJG  H14   C14  C13   120.56  3.000
 BJG  H14   C14  C15   118.81  3.000
 BJG  C13   C14  C15   120.63  3.000
 BJG  N34   C13  C14   125.37  3.000
 BJG  N34   C13  C18   116.98  3.000
 BJG  C14   C13  C18   117.61  3.000
 BJG  H34   N34  C23   113.27  3.000
 BJG  H34   N34  C13   115.54  3.000
 BJG  C23   N34  C13   131.13  3.000
 BJG  N22   C23  N24   125.79  3.000
 BJG  N22   C23  N34   120.17  3.000
 BJG  N24   C23  N34   114.05  3.000
 BJG  C19   N24  C23   117.78  3.000
 BJG  C21   N22  C23   115.76  3.000
 BJG  H21   C21  C20   120.28  3.000
 BJG  H21   C21  N22   116.19  3.000
 BJG  C20   C21  N22   123.53  3.000
 BJG  H20   C20  C19   122.54  3.000
 BJG  H20   C20  C21   121.26  3.000
 BJG  C19   C20  C21   116.20  3.000
 BJG  C29   C19  C20   120.00  3.000
 BJG  C29   C19  N24   119.04  3.000
 BJG  C20   C19  N24   120.92  3.000
 BJG  C28   C29  N25   107.68  3.000
 BJG  C28   C29  C19   126.51  3.000
 BJG  N25   C29  C19   125.74  3.000
 BJG  C26   N25  C33   123.87  3.000
 BJG  C26   N25  C29   109.32  3.000
 BJG  C33   N25  C29   126.68  3.000
 BJG  H333  C33  H332  108.54  3.000
 BJG  H333  C33  H331  108.79  3.000
 BJG  H332  C33  H331  109.13  3.000
 BJG  H333  C33  N25   110.25  3.000
 BJG  H332  C33  N25   108.75  3.000
 BJG  H331  C33  N25   111.32  3.000
 BJG  H28   C28  C27   127.51  3.000
 BJG  H28   C28  C29   124.63  3.000
 BJG  C27   C28  C29   107.83  3.000
 BJG  C26   C27  C30   124.75  3.000
 BJG  C26   C27  C28   106.71  3.000
 BJG  C30   C27  C28   128.54  3.000
 BJG  N32   C30  O31   122.23  3.000
 BJG  N32   C30  C27   115.85  3.000
 BJG  O31   C30  C27   121.92  3.000
 BJG  H322  N32  H321  117.00  3.000
 BJG  H322  N32  C30   119.82  3.000
 BJG  H321  N32  C30   123.17  3.000
 BJG  C1    C26  C27   129.94  3.000
 BJG  C1    C26  N25   121.57  3.000
 BJG  C27   C26  N25   108.46  3.000
 BJG  C6    C1   C2    120.64  3.000
 BJG  C6    C1   C26   121.14  3.000
 BJG  C2    C1   C26   118.21  3.000
 BJG  H2    C2   C3    120.24  3.000
 BJG  H2    C2   C1    120.03  3.000
 BJG  C3    C2   C1    119.73  3.000
 BJG  C4    C3   CL1   119.78  3.000
 BJG  C4    C3   C2    120.83  3.000
 BJG  CL1   C3   C2    119.39  3.000
 BJG  H4    C4   C5    120.38  3.000
 BJG  H4    C4   C3    120.80  3.000
 BJG  C5    C4   C3    118.82  3.000
 BJG  H5    C5   C6    119.34  3.000
 BJG  H5    C5   C4    118.75  3.000
 BJG  C6    C5   C4    121.92  3.000
 BJG  C36   C6   C5    120.64  3.000
 BJG  C36   C6   C1    121.29  3.000
 BJG  C5    C6   C1    118.07  3.000
 BJG  H363  C36  H362  107.88  3.000
 BJG  H363  C36  H361  107.15  3.000
 BJG  H362  C36  H361  107.83  3.000
 BJG  H363  C36  C6    110.69  3.000
 BJG  H362  C36  C6    111.04  3.000
 BJG  H361  C36  C6    112.07  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
 BJG  CONST_01  C13   C18  C17  C16     0.00   0.0  0
 BJG  CONST_02  C13   C14  C15  C16     0.00   0.0  0
 BJG  CONST_03  C14   C15  C16  C17     0.00   0.0  0
 BJG  CONST_04  C14   C13  C18  C17     0.00   0.0  0
 BJG  CONST_05  C15   C16  C17  C18     0.00   0.0  0
 BJG  CONST_06  C15   C14  C13  C18     0.00   0.0  0
 BJG  CONST_07  C20   C19  N24  C23     0.00   0.0  0
 BJG  CONST_08  C29   C19  N24  C23   180.00   0.0  0
 BJG  CONST_09  C20   C21  N22  C23     0.00   0.0  0
 BJG  CONST_10  C21   N22  C23  N24     0.00   0.0  0
 BJG  CONST_11  C21   C20  C19  N24     0.00   0.0  0
 BJG  CONST_14  C19   N24  C23  N22     0.00   0.0  0
 BJG  CONST_15  C19   C20  C21  N22     0.00   0.0  0
 BJG  CONST_16  C29   C19  C20  C21   180.00   0.0  0
 BJG  CONST_19  C26   N25  C29  C19   180.00   0.0  0
 BJG  CONST_20  C27   C28  C29  C19   180.00   0.0  0
 BJG  CONST_21  C27   C26  N25  C29     0.00   0.0  0
 BJG  CONST_22  C1    C26  N25  C29   180.00   0.0  0
 BJG  CONST_23  C26   C27  C28  C29     0.00   0.0  0
 BJG  CONST_24  C27   C28  C29  N25     0.00   0.0  0
 BJG  CONST_25  C28   C27  C26  N25     0.00   0.0  0
 BJG  CONST_28  C26   N25  C29  C28     0.00   0.0  0
 BJG  CONST_29  C1    C26  C27  C28   180.00   0.0  0
 BJG  CONST_32  C3    C2   C1   C26   180.00   0.0  0
 BJG  CONST_33  C5    C6   C1   C26   180.00   0.0  0
 BJG  CONST_34  C4    C3   C2   C1      0.00   0.0  0
 BJG  CONST_35  C4    C5   C6   C1      0.00   0.0  0
 BJG  CONST_36  C5    C6   C1   C2      0.00   0.0  0
 BJG  CONST_37  C5    C4   C3   C2      0.00   0.0  0
 BJG  CONST_38  C6    C1   C2   C3      0.00   0.0  0
 BJG  CONST_39  C6    C5   C4   C3      0.00   0.0  0
 BJG  CONST_40  C18   C17  C16  N7    180.00   0.0  0
 BJG  CONST_41  C14   C15  C16  N7    180.00   0.0  0
 BJG  CONST_42  N34   C13  C18  C17   180.00   0.0  0
 BJG  CONST_43  N34   C13  C14  C15   180.00   0.0  0
 BJG  CONST_44  C19   N24  C23  N34   180.00   0.0  0
 BJG  CONST_45  C21   N22  C23  N34   180.00   0.0  0
 BJG  CONST_46  C33   N25  C29  C19     0.00   0.0  0
 BJG  CONST_47  C30   C27  C28  C29   180.00   0.0  0
 BJG  CONST_48  C30   C27  C26  N25   180.00   0.0  0
 BJG  CONST_49  C28   C29  N25  C33   180.00   0.0  0
 BJG  CONST_50  C27   C26  N25  C33   180.00   0.0  0
 BJG  CONST_51  C1    C26  N25  C33     0.00   0.0  0
 BJG  CONST_52  C1    C26  C27  C30     0.00   0.0  0
 BJG  CONST_53  C36   C6   C1   C26     0.00   0.0  0
 BJG  CONST_54  CL1   C3   C2   C1    180.00   0.0  0
 BJG  CONST_55  C36   C6   C1   C2    180.00   0.0  0
 BJG  CONST_56  C5    C4   C3   CL1   180.00   0.0  0
 BJG  CONST_57  C36   C6   C5   C4    180.00   0.0  0
 BJG  CONST_58  H17   C17  C16  N7      0.00   0.0  0
 BJG  CONST_59  H15   C15  C16  N7      0.00   0.0  0
 BJG  CONST_60  H18   C18  C17  C16   180.00   0.0  0
 BJG  CONST_61  H14   C14  C15  C16   180.00   0.0  0
 BJG  CONST_62  H21   C21  N22  C23   180.00   0.0  0
 BJG  CONST_63  H20   C20  C19  N24   180.00   0.0  0
 BJG  CONST_64  H28   C28  C29  C19     0.00   0.0  0
 BJG  CONST_65  H2    C2   C1   C26     0.00   0.0  0
 BJG  CONST_66  H5    C5   C6   C1    180.00   0.0  0
 BJG  CONST_67  H4    C4   C3   C2    180.00   0.0  0
 BJG  CONST_68  H321  N32  C30  C27     0.00   0.0  0
 BJG  CONST_69  H322  N32  C30  C27   180.00   0.0  0
 BJG  Var_01    C11   N10  C9   C8    -58.67  30.0  1
 BJG  Var_02    C11   C12  N7   C8     55.07  30.0  1
 BJG  Var_03    C17   C16  N7   C8   -171.63  30.0  2
 BJG  Var_04    C12   N7   C8   C9    -54.90  30.0  1
 BJG  Var_05    C12   C11  N10  C9     58.44  30.0  1
 BJG  Var_06    N7    C8   C9   N10    56.86  30.0  1
 BJG  Var_07    N7    C12  C11  N10   -56.66  30.0  1
 BJG  Var_08    C23   N34  C13  C18  -165.87  30.0  2
 BJG  Var_09    N24   C23  N34  C13  -178.50  30.0  2
 BJG  Var_10    O31   C30  C27  C28   174.45  30.0  2
 BJG  Var_11    H351  C35  N10  C9     62.03  30.0  3
 BJG  Var_12    H331  C33  N25  C29    79.28  30.0  2
 BJG  Var_13    H361  C36  C6   C1     49.63  30.0  2

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
 BJG  plan-1  C19   0.020
 BJG  plan-1  C29   0.020
 BJG  plan-1  N25   0.020
 BJG  plan-1  C33   0.020
 BJG  plan-1  C28   0.020
 BJG  plan-1  C27   0.020
 BJG  plan-1  C30   0.020
 BJG  plan-1  C26   0.020
 BJG  plan-1  C1    0.020
 BJG  plan-1  H28   0.020
 BJG  plan-2  N7    0.020
 BJG  plan-2  C16   0.020
 BJG  plan-2  C17   0.020
 BJG  plan-2  C18   0.020
 BJG  plan-2  C15   0.020
 BJG  plan-2  C14   0.020
 BJG  plan-2  C13   0.020
 BJG  plan-2  N34   0.020
 BJG  plan-2  H17   0.020
 BJG  plan-2  H15   0.020
 BJG  plan-2  H18   0.020
 BJG  plan-2  H14   0.020
 BJG  plan-3  N34   0.020
 BJG  plan-3  C23   0.020
 BJG  plan-3  N24   0.020
 BJG  plan-3  N22   0.020
 BJG  plan-3  C21   0.020
 BJG  plan-3  C20   0.020
 BJG  plan-3  C19   0.020
 BJG  plan-3  C29   0.020
 BJG  plan-3  H21   0.020
 BJG  plan-3  H20   0.020
 BJG  plan-4  C26   0.020
 BJG  plan-4  C1    0.020
 BJG  plan-4  C2    0.020
 BJG  plan-4  C3    0.020
 BJG  plan-4  CL1   0.020
 BJG  plan-4  C4    0.020
 BJG  plan-4  C5    0.020
 BJG  plan-4  C6    0.020
 BJG  plan-4  C36   0.020
 BJG  plan-4  H2    0.020
 BJG  plan-4  H4    0.020
 BJG  plan-4  H5    0.020
 BJG  plan-5  C27   0.020
 BJG  plan-5  C30   0.020
 BJG  plan-5  O31   0.020
 BJG  plan-5  N32   0.020
 BJG  plan-5  H321  0.020
 BJG  plan-5  H322  0.020

