# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 03:19:34 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: 3-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-triazol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c2cc(O)c(cc2c(c3cn(CCC(=O)Nc4ccc(cc4)c5ccccc5)nn3)c1c6ccccc6)C(O)=O
#
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
 JZG  JZG  '3-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-triazol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid'  ligand  69  42  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JZG
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
 JZG  C1    C  CR56  0   0.404    6.0696   0.7499  -0.3050
 JZG  N1    N  NR5   0  -0.586    6.3843  -0.5704  -0.3328
 JZG  O1    O  OH1   0  -0.639    7.1277   4.1716  -0.5240
 JZG  C2    C  CR16  0  -0.416    6.8994   1.8546  -0.4474
 JZG  N2    N  N     0  -0.262    2.2155  -1.9459  -0.3838
 JZG  C3    C  CR6   0   0.373    6.3222   3.1125  -0.3877
 JZG  N3    N  N     0  -0.074    0.9779  -2.0096  -0.0553
 JZG  C4    C  CR6   0  -0.227    4.9182   3.2522  -0.1925
 JZG  N4    N  NR5   0  -0.278    0.6997  -0.9705   0.7142
 JZG  O4    O  O     0  -0.420   -3.1531   0.4474   1.6234
 JZG  C5    C  CR16  0  -0.401    4.1122   2.1217  -0.0549
 JZG  N5    N  NH1   0  -0.748   -3.9641  -0.4170  -0.3232
 JZG  C6    C  CR56  0   0.102    4.6776   0.8622  -0.0951
 JZG  C7    C  C     0   0.580    4.3508   4.5967  -0.1403
 JZG  C8    C  CR5   0   0.021    4.1635  -0.4744   0.0066
 JZG  C9    C  CR5   0   0.327    5.2297  -1.3179  -0.1437
 JZG  C10   C  CH3   0  -0.535    7.7339  -1.0644  -0.4320
 JZG  C11   C  CR6   0   0.047    5.2557  -2.7838  -0.1093
 JZG  C12   C  CR16  0  -0.264    5.7191  -3.5215  -1.1969
 JZG  C13   C  CR16  0  -0.212    5.7356  -4.9064  -1.1508
 JZG  C14   C  CR16  0  -0.230    5.2852  -5.5705  -0.0191
 JZG  C15   C  CR16  0  -0.208    4.8162  -4.8429   1.0651
 JZG  C16   C  CR16  0  -0.257    4.8027  -3.4586   1.0211
 JZG  C17   C  CR5   0   0.051    2.7733  -0.8450   0.1783
 JZG  C18   C  CR15  0  -0.123    1.7899  -0.2028   0.8927
 JZG  C20   C  CH2   0  -0.602   -1.5812  -0.4007   0.0393
 JZG  C21   C  C     0   0.561   -2.9756  -0.0801   0.5467
 JZG  C22   C  CR6   0   0.377   -5.3463  -0.2188  -0.2205
 JZG  C23   C  CR16  0  -0.311   -6.1255  -0.6355  -1.2999
 JZG  C24   C  CR16  0  -0.274   -7.4979  -0.4852  -1.2842
 JZG  C25   C  CR6   0   0.091   -8.1469   0.0867  -0.1915
 JZG  C26   C  CR16  0  -0.278   -7.3573   0.4984   0.8786
 JZG  C27   C  CR16  0  -0.277   -5.9792   0.3556   0.8803
 JZG  C28   C  CR6   0   0.108   -9.6122   0.2477  -0.1739
 JZG  C29   C  CR16  0  -0.288  -10.3464   0.0019   0.9862
 JZG  C30   C  CR16  0  -0.209  -11.7241   0.1507   0.9997
 JZG  C31   C  CR16  0  -0.237  -12.3957   0.5471  -0.1478
 JZG  C32   C  CR16  0  -0.208  -11.6771   0.7958  -1.3080
 JZG  C33   C  CR16  0  -0.289  -10.2991   0.6486  -1.3197
 JZG  HO1   H  HOH1  0   0.473    6.5779   4.9819  -0.4666
 JZG  H2    H  HCR6  0   0.247    7.9659   1.7618  -0.6047
 JZG  H5    H  HCR6  0   0.236    3.0446   2.2366   0.0721
 JZG  HN5   H  HNH1  0   0.375   -3.6671  -0.8631  -1.1754
 JZG  H10   H  HCH3  0   0.245    8.3727  -0.5692   0.2995
 JZG  H10A  H  HCH3  0   0.274    7.7541  -2.1310  -0.2296
 JZG  H10B  H  HCH3  0   0.237    8.1460  -0.8934  -1.4276
 JZG  H12   H  HCR6  0   0.228    6.0488  -3.0109  -2.0932
 JZG  H13   H  HCR6  0   0.227    6.0918  -5.4669  -2.0048
 JZG  H14   H  HCR6  0   0.229    5.2954  -6.6518   0.0165
 JZG  H15   H  HCR6  0   0.229    4.4595  -5.3541   1.9493
 JZG  H16   H  HCR6  0   0.228    4.4378  -2.8941   1.8691
 JZG  H18   H  HCR5  0   0.264    1.7920   0.6771   1.5127
 JZG  H19   H  HCH2  0   0.273   -0.9843  -1.6678   1.6887
 JZG  H19A  H  HCH2  0   0.268   -0.6262   0.0351   1.9306
 JZG  H20   H  HCH2  0   0.276   -1.1980   0.4859  -0.4756
 JZG  H20A  H  HCH2  0   0.263   -1.5841  -1.2109  -0.6927
 JZG  H23   H  HCR6  0   0.221   -5.6562  -1.0931  -2.1636
 JZG  H24   H  HCR6  0   0.229   -8.0735  -0.8436  -2.1280
 JZG  H26   H  HCR6  0   0.231   -7.8235   0.9675   1.7356
 JZG  H27   H  HCR6  0   0.283   -5.4120   0.6985   1.7293
 JZG  H29   H  HCR6  0   0.226   -9.8386  -0.3341   1.8816
 JZG  H30   H  HCR6  0   0.227  -12.2759  -0.0541   1.9078
 JZG  H31   H  HCR6  0   0.227  -13.4715   0.6611  -0.1376
 JZG  H32   H  HCR6  0   0.225  -12.1890   1.1153  -2.2062
 JZG  H33   H  HCR6  0   0.222   -9.7462   0.8732  -2.2236
 JZG  H271  H  HOH1  0   0.462    2.7616   5.5658   0.0793
 JZG  C19   C  CH2   0  -0.265   -0.6495  -0.7595   1.1883
 JZG  O2    O  O     0  -0.469    5.0054   5.6192  -0.2658
 JZG  O3    O  OH1   0  -0.581    3.0404   4.6405   0.0616

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
 JZG  C1   N1    aromatic  1.358  0.020  1.358
 JZG  C1   C2    aromatic  1.389  0.020  1.389
 JZG  C1   C6    aromatic  1.412  0.020  1.412
 JZG  N1   C9    aromatic  1.388  0.020  1.388
 JZG  N1   C10   single    1.441  0.020  1.441
 JZG  O1   C3    single    1.338  0.020  1.338
 JZG  O1   HO1   single    0.850  0.020  0.980
 JZG  C2   C3    aromatic  1.385  0.020  1.385
 JZG  C2   H2    single    0.930  0.020  1.080
 JZG  N2   N3    aromatic  1.282  0.020  1.282
 JZG  N2   C17   aromatic  1.356  0.020  1.356
 JZG  O2   C7    double    1.221  0.020  1.221
 JZG  C3   C4    aromatic  1.424  0.020  1.424
 JZG  N3   N4    aromatic  1.323  0.020  1.323
 JZG  O3   C7    single    1.327  0.020  1.327
 JZG  C4   C5    aromatic  1.395  0.020  1.395
 JZG  C4   C7    single    1.460  0.020  1.460
 JZG  N4   C18   aromatic  1.345  0.020  1.345
 JZG  N4   C19   single    1.446  0.020  1.446
 JZG  O4   C21   double    1.212  0.020  1.212
 JZG  C5   C6    aromatic  1.381  0.020  1.381
 JZG  C5   H5    single    0.930  0.020  1.080
 JZG  N5   C21   single    1.359  0.020  1.359
 JZG  N5   C22   single    1.400  0.020  1.400
 JZG  N5   HN5   single    0.860  0.020  1.020
 JZG  C6   C8    aromatic  1.436  0.020  1.436
 JZG  C8   C9    aromatic  1.368  0.020  1.368
 JZG  C8   C17   single    1.449  0.020  1.449
 JZG  C9   C11   single    1.466  0.020  1.466
 JZG  C10  H10   single    0.970  0.020  1.090
 JZG  C10  H10A  single    0.970  0.020  1.090
 JZG  C10  H10B  single    0.970  0.020  1.090
 JZG  C11  C12   aromatic  1.394  0.020  1.394
 JZG  C11  C16   aromatic  1.392  0.020  1.392
 JZG  C12  C13   aromatic  1.386  0.020  1.386
 JZG  C12  H12   single    0.930  0.020  1.080
 JZG  C13  C14   aromatic  1.387  0.020  1.387
 JZG  C13  H13   single    0.930  0.020  1.080
 JZG  C14  C15   aromatic  1.387  0.020  1.387
 JZG  C14  H14   single    0.930  0.020  1.080
 JZG  C15  C16   aromatic  1.385  0.020  1.385
 JZG  C15  H15   single    0.930  0.020  1.080
 JZG  C16  H16   single    0.930  0.020  1.080
 JZG  C17  C18   aromatic  1.375  0.020  1.375
 JZG  C18  H18   single    0.930  0.020  1.080
 JZG  C19  C20   single    1.522  0.020  1.522
 JZG  C19  H19   single    0.970  0.020  1.090
 JZG  C19  H19A  single    0.970  0.020  1.090
 JZG  C20  C21   single    1.518  0.020  1.518
 JZG  C20  H20   single    0.970  0.020  1.090
 JZG  C20  H20A  single    0.970  0.020  1.090
 JZG  C22  C23   aromatic  1.395  0.020  1.395
 JZG  C22  C27   aromatic  1.394  0.020  1.394
 JZG  C23  C24   aromatic  1.381  0.020  1.381
 JZG  C23  H23   single    0.930  0.020  1.080
 JZG  C24  C25   aromatic  1.394  0.020  1.394
 JZG  C24  H24   single    0.930  0.020  1.080
 JZG  C25  C26   aromatic  1.392  0.020  1.392
 JZG  C25  C28   single    1.474  0.020  1.474
 JZG  C26  C27   aromatic  1.385  0.020  1.385
 JZG  C26  H26   single    0.930  0.020  1.080
 JZG  C27  H27   single    0.930  0.020  1.080
 JZG  C28  C29   aromatic  1.395  0.020  1.395
 JZG  C28  C33   aromatic  1.395  0.020  1.395
 JZG  C29  C30   aromatic  1.386  0.020  1.386
 JZG  C29  H29   single    0.930  0.020  1.080
 JZG  C30  C31   aromatic  1.387  0.020  1.387
 JZG  C30  H30   single    0.930  0.020  1.080
 JZG  C31  C32   aromatic  1.387  0.020  1.387
 JZG  C31  H31   single    0.930  0.020  1.080
 JZG  C32  C33   aromatic  1.386  0.020  1.386
 JZG  C32  H32   single    0.930  0.020  1.080
 JZG  C33  H33   single    0.930  0.020  1.080
 JZG  O3   H271  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
 JZG  C6    C1   C2    122.74  3.000
 JZG  C6    C1   N1    107.99  3.000
 JZG  C2    C1   N1    129.27  3.000
 JZG  C10   N1   C9    127.14  3.000
 JZG  C10   N1   C1    123.51  3.000
 JZG  C9    N1   C1    109.15  3.000
 JZG  HO1   O1   C3    108.09  3.000
 JZG  H2    C2   C3    119.65  3.000
 JZG  H2    C2   C1    122.38  3.000
 JZG  C3    C2   C1    117.97  3.000
 JZG  C17   N2   N3    109.34  3.000
 JZG  C4    C3   C2    120.37  3.000
 JZG  C4    C3   O1    122.00  3.000
 JZG  C2    C3   O1    117.63  3.000
 JZG  N4    N3   N2    108.25  3.000
 JZG  C7    C4   C5    121.20  3.000
 JZG  C7    C4   C3    118.57  3.000
 JZG  C5    C4   C3    120.23  3.000
 JZG  C19   N4   C18   129.02  3.000
 JZG  C19   N4   N3    120.12  3.000
 JZG  C18   N4   N3    110.79  3.000
 JZG  H5    C5   C6    120.30  3.000
 JZG  H5    C5   C4    119.73  3.000
 JZG  C6    C5   C4    119.97  3.000
 JZG  HN5   N5   C22   114.59  3.000
 JZG  HN5   N5   C21   115.92  3.000
 JZG  C22   N5   C21   129.49  3.000
 JZG  C8    C6   C5    134.46  3.000
 JZG  C8    C6   C1    106.82  3.000
 JZG  C5    C6   C1    118.71  3.000
 JZG  C4    C7   O3    114.81  3.000
 JZG  C4    C7   O2    124.01  3.000
 JZG  O3    C7   O2    121.18  3.000
 JZG  C17   C8   C9    127.10  3.000
 JZG  C17   C8   C6    126.16  3.000
 JZG  C9    C8   C6    106.70  3.000
 JZG  C11   C9   C8    128.88  3.000
 JZG  C11   C9   N1    121.78  3.000
 JZG  C8    C9   N1    109.34  3.000
 JZG  H10B  C10  H10A  108.48  3.000
 JZG  H10B  C10  H10   108.65  3.000
 JZG  H10A  C10  H10   108.07  3.000
 JZG  H10B  C10  N1    111.29  3.000
 JZG  H10A  C10  N1    109.97  3.000
 JZG  H10   C10  N1    110.30  3.000
 JZG  C16   C11  C12   119.03  3.000
 JZG  C16   C11  C9    119.86  3.000
 JZG  C12   C11  C9    121.11  3.000
 JZG  H12   C12  C13   119.68  3.000
 JZG  H12   C12  C11   119.85  3.000
 JZG  C13   C12  C11   120.46  3.000
 JZG  H13   C13  C14   120.18  3.000
 JZG  H13   C13  C12   119.70  3.000
 JZG  C14   C13  C12   120.11  3.000
 JZG  H14   C14  C15   120.11  3.000
 JZG  H14   C14  C13   120.14  3.000
 JZG  C15   C14  C13   119.75  3.000
 JZG  H15   C15  C16   119.67  3.000
 JZG  H15   C15  C14   120.16  3.000
 JZG  C16   C15  C14   120.17  3.000
 JZG  H16   C16  C15   119.99  3.000
 JZG  H16   C16  C11   119.54  3.000
 JZG  C15   C16  C11   120.47  3.000
 JZG  C18   C17  C8    128.93  3.000
 JZG  C18   C17  N2    107.48  3.000
 JZG  C8    C17  N2    123.58  3.000
 JZG  H18   C18  C17   132.83  3.000
 JZG  H18   C18  N4    122.99  3.000
 JZG  C17   C18  N4    104.13  3.000
 JZG  H20A  C20  H20   106.65  3.000
 JZG  H20A  C20  C21   112.23  3.000
 JZG  H20   C20  C21   107.92  3.000
 JZG  H20A  C20  C19   109.44  3.000
 JZG  H20   C20  C19   109.37  3.000
 JZG  C21   C20  C19   111.09  3.000
 JZG  C20   C21  N5    113.69  3.000
 JZG  C20   C21  O4    121.56  3.000
 JZG  N5    C21  O4    124.74  3.000
 JZG  C27   C22  C23   118.72  3.000
 JZG  C27   C22  N5    124.38  3.000
 JZG  C23   C22  N5    116.90  3.000
 JZG  H23   C23  C24   119.03  3.000
 JZG  H23   C23  C22   120.04  3.000
 JZG  C24   C23  C22   120.93  3.000
 JZG  H24   C24  C25   119.96  3.000
 JZG  H24   C24  C23   118.93  3.000
 JZG  C25   C24  C23   121.10  3.000
 JZG  C28   C25  C26   121.49  3.000
 JZG  C28   C25  C24   121.14  3.000
 JZG  C26   C25  C24   117.38  3.000
 JZG  H26   C26  C27   118.17  3.000
 JZG  H26   C26  C25   119.49  3.000
 JZG  C27   C26  C25   122.32  3.000
 JZG  H27   C27  C26   119.47  3.000
 JZG  H27   C27  C22   120.97  3.000
 JZG  C26   C27  C22   119.56  3.000
 JZG  C33   C28  C29   118.34  3.000
 JZG  C33   C28  C25   120.74  3.000
 JZG  C29   C28  C25   120.92  3.000
 JZG  H29   C29  C30   119.44  3.000
 JZG  H29   C29  C28   119.72  3.000
 JZG  C30   C29  C28   120.82  3.000
 JZG  H30   C30  C31   120.08  3.000
 JZG  H30   C30  C29   119.65  3.000
 JZG  C31   C30  C29   120.26  3.000
 JZG  H31   C31  C32   120.27  3.000
 JZG  H31   C31  C30   120.25  3.000
 JZG  C32   C31  C30   119.48  3.000
 JZG  H32   C32  C33   119.66  3.000
 JZG  H32   C32  C31   120.13  3.000
 JZG  C33   C32  C31   120.21  3.000
 JZG  H33   C33  C32   119.51  3.000
 JZG  H33   C33  C28   119.59  3.000
 JZG  C32   C33  C28   120.88  3.000
 JZG  H19A  C19  H19   107.58  3.000
 JZG  H19A  C19  C20   110.86  3.000
 JZG  H19   C19  C20   110.80  3.000
 JZG  H19A  C19  N4    108.08  3.000
 JZG  H19   C19  N4    108.40  3.000
 JZG  C20   C19  N4    110.99  3.000
 JZG  H271  O3   C7    108.62  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
 JZG  CONST_01   C8    C9   N1   C1      0.00   0.0  0
 JZG  CONST_02   C11   C9   N1   C1    180.00   0.0  0
 JZG  CONST_03   C4    C3   C2   C1      0.00   0.0  0
 JZG  CONST_04   C4    C5   C6   C1      0.00   0.0  0
 JZG  CONST_05   C9    C8   C6   C1      0.00   0.0  0
 JZG  CONST_06   C17   C8   C6   C1    180.00   0.0  0
 JZG  CONST_07   C3    C2   C1   N1    180.00   0.0  0
 JZG  CONST_08   C5    C6   C1   N1    180.00   0.0  0
 JZG  CONST_09   C8    C6   C1   N1      0.00   0.0  0
 JZG  CONST_10   C6    C8   C9   N1      0.00   0.0  0
 JZG  CONST_11   C17   C8   C9   N1    180.00   0.0  0
 JZG  CONST_14   C9    N1   C1   C2    180.00   0.0  0
 JZG  CONST_15   C5    C6   C1   C2      0.00   0.0  0
 JZG  CONST_16   C8    C6   C1   C2    180.00   0.0  0
 JZG  CONST_17   C5    C4   C3   C2      0.00   0.0  0
 JZG  CONST_18   C18   N4   N3   N2      0.00   0.0  0
 JZG  CONST_21   N4    C18  C17  N2      0.00   0.0  0
 JZG  CONST_22   C6    C1   C2   C3      0.00   0.0  0
 JZG  CONST_23   C6    C5   C4   C3      0.00   0.0  0
 JZG  CONST_24   C8    C17  N2   N3    180.00   0.0  0
 JZG  CONST_25   C18   C17  N2   N3      0.00   0.0  0
 JZG  CONST_26   C17   C18  N4   N3      0.00   0.0  0
 JZG  CONST_27   C8    C6   C5   C4    180.00   0.0  0
 JZG  CONST_28   C17   N2   N3   N4      0.00   0.0  0
 JZG  CONST_29   C8    C17  C18  N4    180.00   0.0  0
 JZG  CONST_30   C9    C8   C6   C5    180.00   0.0  0
 JZG  CONST_31   C17   C8   C6   C5      0.00   0.0  0
 JZG  CONST_32   C9    N1   C1   C6      0.00   0.0  0
 JZG  CONST_33   C11   C9   C8   C6    180.00   0.0  0
 JZG  CONST_38   C13   C12  C11  C9    180.00   0.0  0
 JZG  CONST_39   C15   C16  C11  C9    180.00   0.0  0
 JZG  CONST_40   C17   C8   C9   C11     0.00   0.0  0
 JZG  CONST_41   C14   C13  C12  C11     0.00   0.0  0
 JZG  CONST_42   C14   C15  C16  C11     0.00   0.0  0
 JZG  CONST_43   C15   C16  C11  C12     0.00   0.0  0
 JZG  CONST_44   C15   C14  C13  C12     0.00   0.0  0
 JZG  CONST_45   C16   C11  C12  C13     0.00   0.0  0
 JZG  CONST_46   C16   C15  C14  C13     0.00   0.0  0
 JZG  CONST_47   C25   C24  C23  C22     0.00   0.0  0
 JZG  CONST_48   C25   C26  C27  C22     0.00   0.0  0
 JZG  CONST_49   C26   C27  C22  C23     0.00   0.0  0
 JZG  CONST_50   C26   C25  C24  C23     0.00   0.0  0
 JZG  CONST_51   C28   C25  C24  C23   180.00   0.0  0
 JZG  CONST_52   C27   C22  C23  C24     0.00   0.0  0
 JZG  CONST_53   C27   C26  C25  C24     0.00   0.0  0
 JZG  CONST_56   C30   C29  C28  C25   180.00   0.0  0
 JZG  CONST_57   C32   C33  C28  C25   180.00   0.0  0
 JZG  CONST_60   C28   C25  C26  C27   180.00   0.0  0
 JZG  CONST_61   C31   C30  C29  C28     0.00   0.0  0
 JZG  CONST_62   C31   C32  C33  C28     0.00   0.0  0
 JZG  CONST_63   C32   C33  C28  C29     0.00   0.0  0
 JZG  CONST_64   C32   C31  C30  C29     0.00   0.0  0
 JZG  CONST_65   C33   C28  C29  C30     0.00   0.0  0
 JZG  CONST_66   C33   C32  C31  C30     0.00   0.0  0
 JZG  CONST_67   O1    C3   C2   C1    180.00   0.0  0
 JZG  CONST_68   C5    C4   C3   O1    180.00   0.0  0
 JZG  CONST_69   C10   N1   C1   C2      0.00   0.0  0
 JZG  CONST_70   C7    C4   C3   C2    180.00   0.0  0
 JZG  CONST_71   C19   N4   N3   N2    180.00   0.0  0
 JZG  CONST_72   C24   C23  C22  N5    180.00   0.0  0
 JZG  CONST_73   C26   C27  C22  N5    180.00   0.0  0
 JZG  CONST_74   C10   N1   C1   C6    180.00   0.0  0
 JZG  CONST_75   C7    C4   C5   C6    180.00   0.0  0
 JZG  CONST_76   C10   N1   C9   C8    180.00   0.0  0
 JZG  CONST_77   C11   C9   N1   C10     0.00   0.0  0
 JZG  CONST_78   C19   N4   C18  C17   180.00   0.0  0
 JZG  CONST_79   H5    C5   C6   C1    180.00   0.0  0
 JZG  CONST_80   H2    C2   C1   N1      0.00   0.0  0
 JZG  CONST_81   H18   C18  C17  N2    180.00   0.0  0
 JZG  CONST_82   H12   C12  C11  C9      0.00   0.0  0
 JZG  CONST_83   H16   C16  C11  C9      0.00   0.0  0
 JZG  CONST_84   H13   C13  C12  C11   180.00   0.0  0
 JZG  CONST_85   H15   C15  C16  C11   180.00   0.0  0
 JZG  CONST_86   H14   C14  C13  C12   180.00   0.0  0
 JZG  CONST_87   H24   C24  C23  C22   180.00   0.0  0
 JZG  CONST_88   H26   C26  C27  C22   180.00   0.0  0
 JZG  CONST_89   H27   C27  C22  C23   180.00   0.0  0
 JZG  CONST_90   H23   C23  C24  C25   180.00   0.0  0
 JZG  CONST_91   H29   C29  C28  C25     0.00   0.0  0
 JZG  CONST_92   H33   C33  C28  C25     0.00   0.0  0
 JZG  CONST_93   H30   C30  C29  C28   180.00   0.0  0
 JZG  CONST_94   H32   C32  C33  C28   180.00   0.0  0
 JZG  CONST_95   H31   C31  C30  C29   180.00   0.0  0
 JZG  CONST_96   C23   C22  N5   C21   180.00   0.0  0
 JZG  CONST_97   C27   C22  N5   C21     0.00   0.0  0
 JZG  CONST_98   HN5   N5   C22  C23     0.00   0.0  0
 JZG  CONST_99   C22   N5   C21  O4      0.00   0.0  0
 JZG  CONST_100  C22   N5   C21  C20   180.00   0.0  0
 JZG  CONST_101  H271  O3   C7   C4    180.00   0.0  0
 JZG  Var_01     C3    C4   C7   O2      0.67  30.0  2
 JZG  Var_02     C20   C19  N4   N3    -67.81  30.0  2
 JZG  Var_03     H10   C10  N1   C1     49.17  30.0  2
 JZG  Var_04     C21   C20  C19  N4   -175.87  30.0  3
 JZG  Var_05     C19   C20  C21  O4     33.03  30.0  1

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
 JZG  plan-1  N2    0.020
 JZG  plan-1  N3    0.020
 JZG  plan-1  N4    0.020
 JZG  plan-1  C8    0.020
 JZG  plan-1  C17   0.020
 JZG  plan-1  C18   0.020
 JZG  plan-1  H18   0.020
 JZG  plan-1  C19   0.020
 JZG  plan-2  C9    0.020
 JZG  plan-2  C11   0.020
 JZG  plan-2  C12   0.020
 JZG  plan-2  C13   0.020
 JZG  plan-2  C14   0.020
 JZG  plan-2  C15   0.020
 JZG  plan-2  C16   0.020
 JZG  plan-2  H12   0.020
 JZG  plan-2  H13   0.020
 JZG  plan-2  H14   0.020
 JZG  plan-2  H15   0.020
 JZG  plan-2  H16   0.020
 JZG  plan-3  N5    0.020
 JZG  plan-3  C22   0.020
 JZG  plan-3  C23   0.020
 JZG  plan-3  C24   0.020
 JZG  plan-3  C25   0.020
 JZG  plan-3  C26   0.020
 JZG  plan-3  C27   0.020
 JZG  plan-3  C28   0.020
 JZG  plan-3  H23   0.020
 JZG  plan-3  H24   0.020
 JZG  plan-3  H26   0.020
 JZG  plan-3  H27   0.020
 JZG  plan-4  C25   0.020
 JZG  plan-4  C28   0.020
 JZG  plan-4  C29   0.020
 JZG  plan-4  C30   0.020
 JZG  plan-4  C31   0.020
 JZG  plan-4  C32   0.020
 JZG  plan-4  C33   0.020
 JZG  plan-4  H29   0.020
 JZG  plan-4  H30   0.020
 JZG  plan-4  H31   0.020
 JZG  plan-4  H32   0.020
 JZG  plan-4  H33   0.020
 JZG  plan-5  C1    0.020
 JZG  plan-5  N1    0.020
 JZG  plan-5  O1    0.020
 JZG  plan-5  C2    0.020
 JZG  plan-5  C3    0.020
 JZG  plan-5  C4    0.020
 JZG  plan-5  C5    0.020
 JZG  plan-5  C6    0.020
 JZG  plan-5  C7    0.020
 JZG  plan-5  C8    0.020
 JZG  plan-5  C9    0.020
 JZG  plan-5  C10   0.020
 JZG  plan-5  C11   0.020
 JZG  plan-5  C17   0.020
 JZG  plan-5  H2    0.020
 JZG  plan-5  H5    0.020
 JZG  plan-6  O4    0.020
 JZG  plan-6  N5    0.020
 JZG  plan-6  C20   0.020
 JZG  plan-6  C21   0.020
 JZG  plan-6  C22   0.020
 JZG  plan-6  HN5   0.020
 JZG  plan-7  C4    0.020
 JZG  plan-7  C7    0.020
 JZG  plan-7  H271  0.020
 JZG  plan-7  O2    0.020
 JZG  plan-7  O3    0.020

