# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 05:09:49 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3cccc(Nc4nccc(n4)c5cccnc5)c3
#
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
 MPZ  MPZ  4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide  ligand  65  36  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MPZ
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
 MPZ  O16   O  O     0  -0.460  -0.1240  -0.5851   -0.7789
 MPZ  C15   C  C     0   0.531   0.9200  -0.5443   -1.4080
 MPZ  C14   C  CR6   0  -0.053   0.9202  -0.5859   -2.9004
 MPZ  C13   C  CR16  0  -0.251  -0.1929  -1.1344   -3.5390
 MPZ  C12   C  CR16  0  -0.265  -0.2691  -1.1655   -4.9188
 MPZ  C11   C  CR16  0  -0.279   1.9430  -0.0534   -3.6807
 MPZ  C10   C  CR16  0  -0.297   1.8563  -0.0784   -5.0655
 MPZ  C09   C  CR6   0   0.089   0.7560  -0.6375   -5.7027
 MPZ  C08   C  CH2   0  -0.324   0.6644  -0.6805   -7.2053
 MPZ  N07   N  NT    0  -0.419  -0.6344  -0.2572   -7.6785
 MPZ  C06   C  CH2   0  -0.286  -0.8427  -0.5685   -9.0790
 MPZ  C05   C  CH2   0  -0.283  -2.2521  -0.1956   -9.4970
 MPZ  C04   C  CH2   0  -0.282  -0.8797   1.1508   -7.4324
 MPZ  C03   C  CH2   0  -0.281  -2.2874   1.5227   -7.8520
 MPZ  NP2   N  NT    0  -0.412  -2.5061   1.2091   -9.2493
 MPZ  C01   C  CH3   0  -0.518  -3.8259   1.6001   -9.6853
 MPZ  N17   N  NH1   0  -0.766   2.1457  -0.4680   -0.8302
 MPZ  C18   C  CR6   0   0.402   2.4859  -0.3095    0.5164
 MPZ  C19   C  CR16  0  -0.378   3.8498  -0.1908    0.8026
 MPZ  C20   C  CR16  0  -0.231   4.2569  -0.0195    2.1105
 MPZ  C21   C  CR16  0  -0.335   3.3497   0.0416    3.1601
 MPZ  C23   C  CR6   0   0.409   1.9897  -0.0791    2.8768
 MPZ  C22   C  CR16  0  -0.455   1.5635  -0.2570    1.5536
 MPZ  N24   N  NH1   0  -0.778   0.9748  -0.0554    3.8267
 MPZ  C25   C  CR6   0   0.606   0.9881   0.1927    5.1648
 MPZ  N26   N  N     0  -0.461   2.1240   0.5011    5.7811
 MPZ  C27   C  CR16  0   0.009   2.0307   0.7415    7.0819
 MPZ  C28   C  CR16  0  -0.399   0.8436   0.6778    7.7833
 MPZ  C30   C  CR6   0   0.295  -0.2891   0.3295    7.0457
 MPZ  N29   N  N     0  -0.493  -0.2099   0.0951    5.7458
 MPZ  C31   C  CR6   0  -0.045  -1.6274   0.2126    7.6554
 MPZ  C32   C  CR16  0  -0.161  -2.7779   0.2741    6.8718
 MPZ  C36   C  CR16  0  -0.313  -4.0140   0.1612    7.4814
 MPZ  C35   C  CR16  0  -0.060  -4.0613  -0.0227    8.8559
 MPZ  N34   N  N     0  -0.399  -2.9748  -0.0981    9.6155
 MPZ  C33   C  CR16  0  -0.096  -1.7938   0.0189    9.0257
 MPZ  H13   H  HCR6  0   0.259  -1.0043  -1.5428   -2.9514
 MPZ  H12   H  HCR6  0   0.252  -1.1421  -1.5864   -5.4003
 MPZ  H11   H  HCR6  0   0.255   2.8042   0.4262   -3.2326
 MPZ  H10   H  HCR6  0   0.259   2.6526   0.3621   -5.6528
 MPZ  H081  H  HCH2  0   0.257   0.8250  -1.7124   -7.5344
 MPZ  H082  H  HCH2  0   0.216   1.4874  -0.0890   -7.6406
 MPZ  H061  H  HCH2  0   0.237  -0.6955  -1.6404   -9.2316
 MPZ  H062  H  HCH2  0   0.192  -0.1207  -0.0452   -9.7289
 MPZ  H051  H  HCH2  0   0.188  -2.9694  -0.8416   -8.9604
 MPZ  H052  H  HCH2  0   0.235  -2.3740  -0.3986  -10.5638
 MPZ  H041  H  HCH2  0   0.241  -0.7625   1.3605   -6.3675
 MPZ  H042  H  HCH2  0   0.194  -0.1561   1.7872   -7.9709
 MPZ  H031  H  HCH2  0   0.234  -2.4355   2.5944   -7.6989
 MPZ  H032  H  HCH2  0   0.188  -3.0068   0.9992   -7.1976
 MPZ  H011  H  HCH3  0   0.232  -3.9697   2.6705   -9.5289
 MPZ  H012  H  HCH3  0   0.232  -3.9433   1.4006  -10.7517
 MPZ  H013  H  HCH3  0   0.191  -4.6342   1.0727   -9.1547
 MPZ  H17   H  HNH1  0   0.418   2.9398  -0.5391   -1.4465
 MPZ  H19   H  HCR6  0   0.268   4.5807  -0.2271    0.0042
 MPZ  H20   H  HCR6  0   0.260   5.3136   0.0715    2.3260
 MPZ  H21   H  HCR6  0   0.285   3.6944   0.1820    4.1705
 MPZ  H22   H  HCR6  0   0.293   0.5080  -0.3549    1.3535
 MPZ  H24   H  HNH1  0   0.409   0.0485  -0.2417    3.4727
 MPZ  H27   H  HCR6  0   0.278   2.9525   1.0031    7.5889
 MPZ  H28   H  HCR6  0   0.275   0.8142   0.9026    8.8381
 MPZ  H32   H  HCR6  0   0.276  -2.6995   0.4135    5.8022
 MPZ  H36   H  HCR6  0   0.277  -4.9273   0.2146    6.9054
 MPZ  H35   H  HCR6  0   0.273  -5.0150  -0.1164    9.3629
 MPZ  H33   H  HCR6  0   0.265  -0.9320  -0.0660    9.6784

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
 MPZ  O16  C15   double    1.220  0.020  1.220
 MPZ  C15  C14   single    1.493  0.020  1.493
 MPZ  C15  N17   single    1.357  0.020  1.357
 MPZ  C14  C13   aromatic  1.396  0.020  1.396
 MPZ  C14  C11   aromatic  1.392  0.020  1.392
 MPZ  C13  C12   aromatic  1.382  0.020  1.382
 MPZ  C13  H13   single    0.930  0.020  1.080
 MPZ  C12  C09   aromatic  1.394  0.020  1.394
 MPZ  C12  H12   single    0.930  0.020  1.080
 MPZ  C11  C10   aromatic  1.388  0.020  1.388
 MPZ  C11  H11   single    0.930  0.020  1.080
 MPZ  C10  C09   aromatic  1.389  0.020  1.389
 MPZ  C10  H10   single    0.930  0.020  1.080
 MPZ  C09  C08   single    1.506  0.020  1.506
 MPZ  C08  N07   single    1.446  0.020  1.446
 MPZ  C08  H081  single    0.970  0.020  1.090
 MPZ  C08  H082  single    0.970  0.020  1.090
 MPZ  N07  C06   single    1.450  0.020  1.450
 MPZ  N07  C04   single    1.450  0.020  1.450
 MPZ  C06  C05   single    1.517  0.020  1.517
 MPZ  C06  H061  single    0.970  0.020  1.090
 MPZ  C06  H062  single    0.970  0.020  1.090
 MPZ  C05  NP2   single    1.449  0.020  1.449
 MPZ  C05  H051  single    0.970  0.020  1.090
 MPZ  C05  H052  single    0.970  0.020  1.090
 MPZ  C04  C03   single    1.515  0.020  1.515
 MPZ  C04  H041  single    0.970  0.020  1.090
 MPZ  C04  H042  single    0.970  0.020  1.090
 MPZ  C03  NP2   single    1.449  0.020  1.449
 MPZ  C03  H031  single    0.970  0.020  1.090
 MPZ  C03  H032  single    0.970  0.020  1.090
 MPZ  NP2  C01   single    1.444  0.020  1.444
 MPZ  C01  H011  single    0.970  0.020  1.090
 MPZ  C01  H012  single    0.970  0.020  1.090
 MPZ  C01  H013  single    0.970  0.020  1.090
 MPZ  N17  C18   single    1.398  0.020  1.398
 MPZ  N17  H17   single    0.860  0.020  1.020
 MPZ  C18  C19   aromatic  1.399  0.020  1.399
 MPZ  C18  C22   aromatic  1.389  0.020  1.389
 MPZ  C19  C20   aromatic  1.380  0.020  1.380
 MPZ  C19  H19   single    0.930  0.020  1.080
 MPZ  C20  C21   aromatic  1.389  0.020  1.389
 MPZ  C20  H20   single    0.930  0.020  1.080
 MPZ  C21  C23   aromatic  1.394  0.020  1.394
 MPZ  C21  H21   single    0.930  0.020  1.080
 MPZ  C23  C22   aromatic  1.401  0.020  1.401
 MPZ  C23  N24   single    1.390  0.020  1.390
 MPZ  C22  H22   single    0.930  0.020  1.080
 MPZ  N24  C25   single    1.361  0.020  1.361
 MPZ  N24  H24   single    0.860  0.020  1.020
 MPZ  C25  N26   aromatic  1.329  0.020  1.329
 MPZ  C25  N29   aromatic  1.335  0.020  1.335
 MPZ  N26  C27   aromatic  1.326  0.020  1.326
 MPZ  C27  C28   aromatic  1.380  0.020  1.380
 MPZ  C27  H27   single    0.930  0.020  1.080
 MPZ  C28  C30   aromatic  1.396  0.020  1.396
 MPZ  C28  H28   single    0.930  0.020  1.080
 MPZ  C30  N29   aromatic  1.323  0.020  1.323
 MPZ  C30  C31   single    1.475  0.020  1.475
 MPZ  C31  C32   aromatic  1.393  0.020  1.393
 MPZ  C31  C33   aromatic  1.394  0.020  1.394
 MPZ  C32  C36   aromatic  1.383  0.020  1.383
 MPZ  C32  H32   single    0.930  0.020  1.080
 MPZ  C36  C35   aromatic  1.388  0.020  1.388
 MPZ  C36  H36   single    0.930  0.020  1.080
 MPZ  C35  N34   aromatic  1.328  0.020  1.328
 MPZ  C35  H35   single    0.930  0.020  1.080
 MPZ  N34  C33   aromatic  1.325  0.020  1.325
 MPZ  C33  H33   single    0.930  0.020  1.080

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
 MPZ  N17   C15  C14   115.28  3.000
 MPZ  N17   C15  O16   123.73  3.000
 MPZ  C14   C15  O16   120.99  3.000
 MPZ  C11   C14  C13   118.67  3.000
 MPZ  C11   C14  C15   123.35  3.000
 MPZ  C13   C14  C15   117.92  3.000
 MPZ  H13   C13  C12   119.50  3.000
 MPZ  H13   C13  C14   119.87  3.000
 MPZ  C12   C13  C14   120.63  3.000
 MPZ  H12   C12  C09   119.36  3.000
 MPZ  H12   C12  C13   119.82  3.000
 MPZ  C09   C12  C13   120.81  3.000
 MPZ  H11   C11  C10   118.08  3.000
 MPZ  H11   C11  C14   121.45  3.000
 MPZ  C10   C11  C14   120.43  3.000
 MPZ  H10   C10  C09   119.83  3.000
 MPZ  H10   C10  C11   119.20  3.000
 MPZ  C09   C10  C11   120.96  3.000
 MPZ  C08   C09  C10   121.15  3.000
 MPZ  C08   C09  C12   120.36  3.000
 MPZ  C10   C09  C12   118.49  3.000
 MPZ  H082  C08  H081  106.11  3.000
 MPZ  H082  C08  N07   112.59  3.000
 MPZ  H081  C08  N07   108.02  3.000
 MPZ  H082  C08  C09   109.45  3.000
 MPZ  H081  C08  C09   108.54  3.000
 MPZ  N07   C08  C09   111.89  3.000
 MPZ  C04   N07  C06   110.37  3.000
 MPZ  C04   N07  C08   112.38  3.000
 MPZ  C06   N07  C08   112.48  3.000
 MPZ  H062  C06  H061  107.15  3.000
 MPZ  H062  C06  C05   109.21  3.000
 MPZ  H061  C06  C05   109.14  3.000
 MPZ  H062  C06  N07   111.91  3.000
 MPZ  H061  C06  N07   109.04  3.000
 MPZ  C05   C06  N07   110.30  3.000
 MPZ  H052  C05  H051  107.05  3.000
 MPZ  H052  C05  NP2   109.11  3.000
 MPZ  H051  C05  NP2   111.73  3.000
 MPZ  H052  C05  C06   109.09  3.000
 MPZ  H051  C05  C06   109.02  3.000
 MPZ  NP2   C05  C06   110.74  3.000
 MPZ  H042  C04  H041  107.14  3.000
 MPZ  H042  C04  C03   109.41  3.000
 MPZ  H041  C04  C03   108.83  3.000
 MPZ  H042  C04  N07   111.47  3.000
 MPZ  H041  C04  N07   109.50  3.000
 MPZ  C03   C04  N07   110.39  3.000
 MPZ  H032  C03  H031  107.07  3.000
 MPZ  H032  C03  NP2   111.75  3.000
 MPZ  H031  C03  NP2   109.08  3.000
 MPZ  H032  C03  C04   108.95  3.000
 MPZ  H031  C03  C04   109.14  3.000
 MPZ  NP2   C03  C04   110.75  3.000
 MPZ  C01   NP2  C03   111.76  3.000
 MPZ  C01   NP2  C05   111.79  3.000
 MPZ  C03   NP2  C05   110.38  3.000
 MPZ  H013  C01  H012  107.71  3.000
 MPZ  H013  C01  H011  107.69  3.000
 MPZ  H012  C01  H011  107.78  3.000
 MPZ  H013  C01  NP2   113.30  3.000
 MPZ  H012  C01  NP2   110.12  3.000
 MPZ  H011  C01  NP2   110.05  3.000
 MPZ  H17   N17  C18   113.92  3.000
 MPZ  H17   N17  C15   116.57  3.000
 MPZ  C18   N17  C15   129.51  3.000
 MPZ  C22   C18  C19   119.44  3.000
 MPZ  C22   C18  N17   124.19  3.000
 MPZ  C19   C18  N17   116.37  3.000
 MPZ  H19   C19  C20   120.23  3.000
 MPZ  H19   C19  C18   120.29  3.000
 MPZ  C20   C19  C18   119.47  3.000
 MPZ  H20   C20  C21   118.93  3.000
 MPZ  H20   C20  C19   119.14  3.000
 MPZ  C21   C20  C19   121.93  3.000
 MPZ  H21   C21  C23   120.94  3.000
 MPZ  H21   C21  C20   120.39  3.000
 MPZ  C23   C21  C20   118.67  3.000
 MPZ  N24   C23  C22   115.16  3.000
 MPZ  N24   C23  C21   124.87  3.000
 MPZ  C22   C23  C21   119.96  3.000
 MPZ  H22   C22  C23   118.96  3.000
 MPZ  H22   C22  C18   120.52  3.000
 MPZ  C23   C22  C18   120.52  3.000
 MPZ  H24   N24  C25   112.80  3.000
 MPZ  H24   N24  C23   115.30  3.000
 MPZ  C25   N24  C23   131.89  3.000
 MPZ  N29   C25  N26   125.61  3.000
 MPZ  N29   C25  N24   113.94  3.000
 MPZ  N26   C25  N24   120.45  3.000
 MPZ  C27   N26  C25   115.91  3.000
 MPZ  H27   C27  C28   120.32  3.000
 MPZ  H27   C27  N26   116.28  3.000
 MPZ  C28   C27  N26   123.40  3.000
 MPZ  H28   C28  C30   123.13  3.000
 MPZ  H28   C28  C27   120.70  3.000
 MPZ  C30   C28  C27   116.16  3.000
 MPZ  C31   C30  N29   116.50  3.000
 MPZ  C31   C30  C28   122.51  3.000
 MPZ  N29   C30  C28   120.98  3.000
 MPZ  C30   N29  C25   117.92  3.000
 MPZ  C33   C31  C32   117.42  3.000
 MPZ  C33   C31  C30   121.71  3.000
 MPZ  C32   C31  C30   120.87  3.000
 MPZ  H32   C32  C36   120.75  3.000
 MPZ  H32   C32  C31   120.13  3.000
 MPZ  C36   C32  C31   119.12  3.000
 MPZ  H36   C36  C35   120.36  3.000
 MPZ  H36   C36  C32   121.08  3.000
 MPZ  C35   C36  C32   118.55  3.000
 MPZ  H35   C35  N34   116.58  3.000
 MPZ  H35   C35  C36   120.31  3.000
 MPZ  N34   C35  C36   123.11  3.000
 MPZ  C33   N34  C35   118.01  3.000
 MPZ  H33   C33  N34   115.69  3.000
 MPZ  H33   C33  C31   120.51  3.000
 MPZ  N34   C33  C31   123.79  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
 MPZ  CONST_01  C09   C12  C13  C14     0.00   0.0  0
 MPZ  CONST_02  C09   C10  C11  C14     0.00   0.0  0
 MPZ  CONST_03  C10   C11  C14  C13     0.00   0.0  0
 MPZ  CONST_04  C10   C09  C12  C13     0.00   0.0  0
 MPZ  CONST_05  C11   C14  C13  C12     0.00   0.0  0
 MPZ  CONST_06  C11   C10  C09  C12     0.00   0.0  0
 MPZ  CONST_07  C21   C20  C19  C18     0.00   0.0  0
 MPZ  CONST_08  C21   C23  C22  C18     0.00   0.0  0
 MPZ  CONST_09  C23   C22  C18  C19     0.00   0.0  0
 MPZ  CONST_10  C23   C21  C20  C19     0.00   0.0  0
 MPZ  CONST_11  C22   C18  C19  C20     0.00   0.0  0
 MPZ  CONST_12  C22   C23  C21  C20     0.00   0.0  0
 MPZ  CONST_13  C28   C27  N26  C25     0.00   0.0  0
 MPZ  CONST_14  C28   C30  N29  C25     0.00   0.0  0
 MPZ  CONST_15  C31   C30  N29  C25   180.00   0.0  0
 MPZ  CONST_16  C30   N29  C25  N26     0.00   0.0  0
 MPZ  CONST_17  C30   C28  C27  N26     0.00   0.0  0
 MPZ  CONST_18  N29   C25  N26  C27     0.00   0.0  0
 MPZ  CONST_19  N29   C30  C28  C27     0.00   0.0  0
 MPZ  CONST_20  C31   C30  C28  C27   180.00   0.0  0
 MPZ  CONST_23  C36   C32  C31  C30   180.00   0.0  0
 MPZ  CONST_24  N34   C33  C31  C30   180.00   0.0  0
 MPZ  CONST_27  C35   C36  C32  C31     0.00   0.0  0
 MPZ  CONST_28  C35   N34  C33  C31     0.00   0.0  0
 MPZ  CONST_29  N34   C33  C31  C32     0.00   0.0  0
 MPZ  CONST_30  N34   C35  C36  C32     0.00   0.0  0
 MPZ  CONST_31  C33   C31  C32  C36     0.00   0.0  0
 MPZ  CONST_32  C33   N34  C35  C36     0.00   0.0  0
 MPZ  CONST_33  C12   C13  C14  C15   180.00   0.0  0
 MPZ  CONST_34  C10   C11  C14  C15   180.00   0.0  0
 MPZ  CONST_35  C08   C09  C12  C13   180.00   0.0  0
 MPZ  CONST_36  C08   C09  C10  C11   180.00   0.0  0
 MPZ  CONST_37  C20   C19  C18  N17   180.00   0.0  0
 MPZ  CONST_38  C23   C22  C18  N17   180.00   0.0  0
 MPZ  CONST_39  N24   C23  C22  C18   180.00   0.0  0
 MPZ  CONST_40  N24   C23  C21  C20   180.00   0.0  0
 MPZ  CONST_41  C27   N26  C25  N24   180.00   0.0  0
 MPZ  CONST_42  C30   N29  C25  N24   180.00   0.0  0
 MPZ  CONST_43  H12   C12  C13  C14   180.00   0.0  0
 MPZ  CONST_44  H10   C10  C11  C14   180.00   0.0  0
 MPZ  CONST_45  H11   C11  C14  C13   180.00   0.0  0
 MPZ  CONST_46  H13   C13  C14  C11   180.00   0.0  0
 MPZ  CONST_47  H20   C20  C19  C18   180.00   0.0  0
 MPZ  CONST_48  H22   C22  C18  C19   180.00   0.0  0
 MPZ  CONST_49  H21   C21  C20  C19   180.00   0.0  0
 MPZ  CONST_50  H19   C19  C20  C21   180.00   0.0  0
 MPZ  CONST_51  H27   C27  N26  C25   180.00   0.0  0
 MPZ  CONST_52  H28   C28  C27  N26   180.00   0.0  0
 MPZ  CONST_53  H32   C32  C31  C30     0.00   0.0  0
 MPZ  CONST_54  H33   C33  C31  C30     0.00   0.0  0
 MPZ  CONST_55  H36   C36  C32  C31   180.00   0.0  0
 MPZ  CONST_56  H35   C35  C36  C32   180.00   0.0  0
 MPZ  CONST_57  C18   N17  C15  C14   180.00   0.0  0
 MPZ  CONST_58  C19   C18  N17  C15   180.00   0.0  0
 MPZ  CONST_59  C22   C18  N17  C15     0.00   0.0  0
 MPZ  CONST_60  H17   N17  C18  C19     0.00   0.0  0
 MPZ  CONST_61  C18   N17  C15  O16     0.00   0.0  0
 MPZ  Var_01    NP2   C05  C06  N07    57.51  30.0  1
 MPZ  Var_02    NP2   C03  C04  N07   -57.44  30.0  1
 MPZ  Var_03    C03   C04  N07  C06    57.70  30.0  1
 MPZ  Var_04    C03   NP2  C05  C06   -57.09  30.0  1
 MPZ  Var_05    C04   N07  C06  C05   -57.69  30.0  1
 MPZ  Var_06    C04   C03  NP2  C05    57.05  30.0  1
 MPZ  Var_07    N07   C08  C09  C12    46.22  30.0  2
 MPZ  Var_08    C06   N07  C08  C09  -167.23  30.0  3
 MPZ  Var_09    C25   N24  C23  C21     6.54  30.0  2
 MPZ  Var_10    N26   C25  N24  C23     1.26  30.0  2
 MPZ  Var_11    C13   C14  C15  O16   -22.28  30.0  2
 MPZ  Var_12    H011  C01  NP2  C05  -177.36  30.0  3

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
 MPZ  plan-1  C15  0.020
 MPZ  plan-1  C14  0.020
 MPZ  plan-1  C13  0.020
 MPZ  plan-1  C12  0.020
 MPZ  plan-1  C11  0.020
 MPZ  plan-1  C10  0.020
 MPZ  plan-1  C09  0.020
 MPZ  plan-1  C08  0.020
 MPZ  plan-1  H13  0.020
 MPZ  plan-1  H12  0.020
 MPZ  plan-1  H11  0.020
 MPZ  plan-1  H10  0.020
 MPZ  plan-2  N17  0.020
 MPZ  plan-2  C18  0.020
 MPZ  plan-2  C19  0.020
 MPZ  plan-2  C20  0.020
 MPZ  plan-2  C21  0.020
 MPZ  plan-2  C23  0.020
 MPZ  plan-2  C22  0.020
 MPZ  plan-2  N24  0.020
 MPZ  plan-2  H19  0.020
 MPZ  plan-2  H20  0.020
 MPZ  plan-2  H21  0.020
 MPZ  plan-2  H22  0.020
 MPZ  plan-3  N24  0.020
 MPZ  plan-3  C25  0.020
 MPZ  plan-3  N26  0.020
 MPZ  plan-3  C27  0.020
 MPZ  plan-3  C28  0.020
 MPZ  plan-3  C30  0.020
 MPZ  plan-3  N29  0.020
 MPZ  plan-3  C31  0.020
 MPZ  plan-3  H27  0.020
 MPZ  plan-3  H28  0.020
 MPZ  plan-4  C30  0.020
 MPZ  plan-4  C31  0.020
 MPZ  plan-4  C32  0.020
 MPZ  plan-4  C36  0.020
 MPZ  plan-4  C35  0.020
 MPZ  plan-4  N34  0.020
 MPZ  plan-4  C33  0.020
 MPZ  plan-4  H32  0.020
 MPZ  plan-4  H36  0.020
 MPZ  plan-4  H35  0.020
 MPZ  plan-4  H33  0.020
 MPZ  plan-5  O16  0.020
 MPZ  plan-5  C15  0.020
 MPZ  plan-5  C14  0.020
 MPZ  plan-5  N17  0.020
 MPZ  plan-5  C18  0.020
 MPZ  plan-5  H17  0.020

