# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 13:04:23 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc4ccc5ncccc5c4)n2)cc1OC
#
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
 2JZ  2JZ  N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine  ligand  64  38  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2JZ
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
 2JZ  C4    C  CR16  0  -0.253  -7.4184  -4.5399   0.2078
 2JZ  C5    C  CR16  0  -0.327   1.9190   8.3658   0.3710
 2JZ  C6    C  CR16  0  -0.287  -6.0863  -3.0126   1.4975
 2JZ  C7    C  CR16  0  -0.399  -7.2067  -3.7646  -0.9239
 2JZ  C8    C  CR16  0  -0.190   2.3180   7.0624   0.2982
 2JZ  C10   C  CR16  0  -0.309   3.4920  -1.5497  -0.8998
 2JZ  C13   C  CR16  0  -0.089   0.5394   8.6608   0.3091
 2JZ  C15   C  CR16  0  -0.479   3.0985  -3.5543   0.3656
 2JZ  C17   C  CH2   0  -0.236  -3.5732  -1.2585   0.0048
 2JZ  C20   C  CR6   0   0.358   2.6118  -2.3845  -0.2339
 2JZ  C21   C  CR6   0  -0.073  -5.8561  -2.2127   0.3805
 2JZ  C22   C  CR66  0   0.189  -0.0154   6.4555   0.1139
 2JZ  C24   C  CR6   0   0.510  -6.4318  -2.6267  -0.8121
 2JZ  C26   C  CR6   0   0.632  -1.4583  -0.0006  -0.0028
 2JZ  C28   C  CR6   0   0.596   0.5405  -1.0070  -0.1215
 2JZ  C1    C  CH3   0  -0.435   7.5557  -2.6194  -1.0776
 2JZ  C2    C  CH3   0  -0.440   4.1357  -5.8717   1.5498
 2JZ  C3    C  CR16  0  -0.255  -6.8567  -4.1647   1.4204
 2JZ  C9    C  CR16  0  -0.309  -0.6748   4.1310  -0.0930
 2JZ  C11   C  CR16  0  -0.284  -1.0026   5.4561  -0.0181
 2JZ  C12   C  CR16  0  -0.381   4.8466  -1.8772  -0.9566
 2JZ  C14   C  CR16  0  -0.443   1.6648   4.6831   0.0891
 2JZ  C16   C  CH2   0  -0.548  -5.0024  -0.9806   0.4641
 2JZ  C18   C  CR66  0   0.097   1.3405   6.0492   0.1650
 2JZ  C19   C  CR6   0   0.383   0.6833   3.7222  -0.0364
 2JZ  C23   C  CR6   0   0.298   5.3374  -3.0298  -0.3718
 2JZ  C25   C  CR6   0   0.326   4.4396  -3.8849   0.2989
 2JZ  C27   C  CR6   0   0.620   0.4115   1.2265  -0.0977
 2JZ  N29   N  N     0  -0.427  -0.3925   7.7541   0.1861
 2JZ  N30   N  N     0  -0.537  -0.9054   1.2238  -0.0250
 2JZ  N31   N  N     0  -0.534  -0.7870  -1.1451  -0.0490
 2JZ  N32   N  N     0  -0.531   1.1948   0.1443  -0.1533
 2JZ  N33   N  NH1   0  -0.662  -2.7925  -0.0454   0.0806
 2JZ  N34   N  NH1   0  -0.772   1.0993   2.3984  -0.1185
 2JZ  N35   N  NH1   0  -0.761   1.2297  -2.1692  -0.1581
 2JZ  O36   O  O2    0  -0.466   6.6266  -3.4248  -0.3839
 2JZ  O37   O  O2    0  -0.464   4.9831  -4.9874   0.8453
 2JZ  F38   F  F     0  -0.314  -6.2286  -1.8831  -1.9158
 2JZ  H4    H  HCR6  0   0.267  -8.0233  -5.4340   0.1371
 2JZ  H5    H  HCR6  0   0.271   2.6352   9.1690   0.4744
 2JZ  H6    H  HCR6  0   0.262  -5.6547  -2.7173   2.4465
 2JZ  H7    H  HCR6  0   0.278  -7.6376  -4.0361  -1.8789
 2JZ  H8    H  HCR6  0   0.271   3.3673   6.7968   0.3414
 2JZ  H10   H  HCR6  0   0.269   3.1502  -0.6455  -1.3766
 2JZ  H13   H  HCR6  0   0.261   0.2132   9.6941   0.3658
 2JZ  H15   H  HCR6  0   0.293   2.4029  -4.1965   0.8910
 2JZ  H17   H  HCH2  0   0.248  -3.1245  -2.0196   0.6439
 2JZ  H17A  H  HCH2  0   0.237  -3.5753  -1.6581  -1.0142
 2JZ  H1    H  HCH3  0   0.226   7.3087  -2.5333  -2.1395
 2JZ  H1A   H  HCH3  0   0.226   7.6258  -1.6143  -0.6520
 2JZ  H1B   H  HCH3  0   0.258   8.5225  -3.1078  -0.9816
 2JZ  H2    H  HCH3  0   0.261   4.7649  -6.6818   1.9101
 2JZ  H2A   H  HCH3  0   0.229   3.6607  -5.3855   2.4062
 2JZ  H2B   H  HCH3  0   0.229   3.3569  -6.2899   0.9064
 2JZ  H3    H  HCR6  0   0.260  -7.0203  -4.7642   2.3058
 2JZ  H9    H  HCR6  0   0.297  -1.4505   3.3902  -0.1910
 2JZ  H11   H  HCR6  0   0.262  -2.0416   5.7578  -0.0615
 2JZ  H12   H  HCR6  0   0.282   5.5084  -1.2051  -1.4862
 2JZ  H14   H  HCR6  0   0.271   2.7087   4.3917   0.1330
 2JZ  H16   H  HCH2  0   0.265  -4.9816  -0.6299   1.4974
 2JZ  H16A  H  HCH2  0   0.262  -5.4317  -0.1728  -0.1338
 2JZ  HN33  H  HNH1  0   0.398  -3.2717   0.8383   0.0072
 2JZ  HN34  H  HNH1  0   0.412   2.0994   2.2629  -0.1448
 2JZ  HN35  H  HNH1  0   0.405   0.6565  -2.9889  -0.0281

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
 2JZ  C4   C7    aromatic  1.388  0.020  1.388
 2JZ  C4   C3    aromatic  1.388  0.020  1.388
 2JZ  C5   C8    aromatic  1.365  0.020  1.365
 2JZ  C5   C13   aromatic  1.412  0.020  1.412
 2JZ  C6   C21   aromatic  1.393  0.020  1.393
 2JZ  C6   C3    aromatic  1.388  0.020  1.388
 2JZ  C7   C24   aromatic  1.381  0.020  1.381
 2JZ  C8   C18   aromatic  1.414  0.020  1.414
 2JZ  C10  C20   aromatic  1.384  0.020  1.384
 2JZ  C10  C12   aromatic  1.395  0.020  1.395
 2JZ  C13  N29   aromatic  1.306  0.020  1.306
 2JZ  C15  C20   aromatic  1.402  0.020  1.402
 2JZ  C15  C25   aromatic  1.383  0.020  1.383
 2JZ  C17  C16   single    1.527  0.020  1.527
 2JZ  C17  N33   single    1.445  0.020  1.445
 2JZ  C20  N35   single    1.401  0.020  1.401
 2JZ  C21  C24   aromatic  1.388  0.020  1.388
 2JZ  C21  C16   single    1.501  0.020  1.501
 2JZ  C22  C11   aromatic  1.411  0.020  1.411
 2JZ  C22  C18   aromatic  1.416  0.020  1.416
 2JZ  C22  N29   aromatic  1.354  0.020  1.354
 2JZ  C24  F38   single    1.346  0.020  1.346
 2JZ  C26  N30   aromatic  1.344  0.020  1.344
 2JZ  C26  N31   aromatic  1.328  0.020  1.328
 2JZ  C26  N33   single    1.338  0.020  1.338
 2JZ  C28  N31   aromatic  1.337  0.020  1.337
 2JZ  C28  N32   aromatic  1.325  0.020  1.325
 2JZ  C28  N35   single    1.352  0.020  1.352
 2JZ  C1   O36   single    1.412  0.020  1.412
 2JZ  C2   O37   single    1.413  0.020  1.413
 2JZ  C9   C11   aromatic  1.367  0.020  1.367
 2JZ  C9   C19   aromatic  1.419  0.020  1.419
 2JZ  C12  C23   aromatic  1.383  0.020  1.383
 2JZ  C14  C18   aromatic  1.406  0.020  1.406
 2JZ  C14  C19   aromatic  1.379  0.020  1.379
 2JZ  C19  N34   single    1.390  0.020  1.390
 2JZ  C23  C25   aromatic  1.410  0.020  1.410
 2JZ  C23  O36   single    1.348  0.020  1.348
 2JZ  C25  O37   single    1.345  0.020  1.345
 2JZ  C27  N30   aromatic  1.319  0.020  1.319
 2JZ  C27  N32   aromatic  1.337  0.020  1.337
 2JZ  C27  N34   single    1.359  0.020  1.359
 2JZ  C4   H4    single    0.930  0.020  1.080
 2JZ  C5   H5    single    0.930  0.020  1.080
 2JZ  C6   H6    single    0.930  0.020  1.080
 2JZ  C7   H7    single    0.930  0.020  1.080
 2JZ  C8   H8    single    0.930  0.020  1.080
 2JZ  C10  H10   single    0.930  0.020  1.080
 2JZ  C13  H13   single    0.930  0.020  1.080
 2JZ  C15  H15   single    0.930  0.020  1.080
 2JZ  C17  H17   single    0.970  0.020  1.090
 2JZ  C17  H17A  single    0.970  0.020  1.090
 2JZ  C1   H1    single    0.970  0.020  1.090
 2JZ  C1   H1A   single    0.970  0.020  1.090
 2JZ  C1   H1B   single    0.970  0.020  1.090
 2JZ  C2   H2    single    0.970  0.020  1.090
 2JZ  C2   H2A   single    0.970  0.020  1.090
 2JZ  C2   H2B   single    0.970  0.020  1.090
 2JZ  C3   H3    single    0.930  0.020  1.080
 2JZ  C9   H9    single    0.930  0.020  1.080
 2JZ  C11  H11   single    0.930  0.020  1.080
 2JZ  C12  H12   single    0.930  0.020  1.080
 2JZ  C14  H14   single    0.930  0.020  1.080
 2JZ  C16  H16   single    0.970  0.020  1.090
 2JZ  C16  H16A  single    0.970  0.020  1.090
 2JZ  N33  HN33  single    0.860  0.020  1.020
 2JZ  N34  HN34  single    0.860  0.020  1.020
 2JZ  N35  HN35  single    0.860  0.020  1.020

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
 2JZ  H4    C4   C3   120.45  3.000
 2JZ  H4    C4   C7   119.58  3.000
 2JZ  C3    C4   C7   119.97  3.000
 2JZ  H5    C5   C13  119.74  3.000
 2JZ  H5    C5   C8   121.39  3.000
 2JZ  C13   C5   C8   118.87  3.000
 2JZ  H6    C6   C3   119.73  3.000
 2JZ  H6    C6   C21  118.68  3.000
 2JZ  C3    C6   C21  121.58  3.000
 2JZ  H7    C7   C24  120.10  3.000
 2JZ  H7    C7   C4   121.23  3.000
 2JZ  C24   C7   C4   118.67  3.000
 2JZ  H8    C8   C18  119.85  3.000
 2JZ  H8    C8   C5   121.01  3.000
 2JZ  C18   C8   C5   119.15  3.000
 2JZ  H10   C10  C12  119.14  3.000
 2JZ  H10   C10  C20  121.15  3.000
 2JZ  C12   C10  C20  119.72  3.000
 2JZ  H13   C13  N29  116.84  3.000
 2JZ  H13   C13  C5   119.37  3.000
 2JZ  N29   C13  C5   123.79  3.000
 2JZ  H15   C15  C25  120.31  3.000
 2JZ  H15   C15  C20  118.65  3.000
 2JZ  C25   C15  C20  121.04  3.000
 2JZ  H17A  C17  H17  106.95  3.000
 2JZ  H17A  C17  N33  110.88  3.000
 2JZ  H17   C17  N33  109.46  3.000
 2JZ  H17A  C17  C16  110.16  3.000
 2JZ  H17   C17  C16  109.63  3.000
 2JZ  N33   C17  C16  109.71  3.000
 2JZ  N35   C20  C15  116.60  3.000
 2JZ  N35   C20  C10  124.12  3.000
 2JZ  C15   C20  C10  119.24  3.000
 2JZ  C16   C21  C24  121.91  3.000
 2JZ  C16   C21  C6   121.37  3.000
 2JZ  C24   C21  C6   116.70  3.000
 2JZ  N29   C22  C18  122.67  3.000
 2JZ  N29   C22  C11  119.30  3.000
 2JZ  C18   C22  C11  118.03  3.000
 2JZ  F38   C24  C21  118.50  3.000
 2JZ  F38   C24  C7   118.26  3.000
 2JZ  C21   C24  C7   123.24  3.000
 2JZ  N33   C26  N31  118.54  3.000
 2JZ  N33   C26  N30  116.23  3.000
 2JZ  N31   C26  N30  125.23  3.000
 2JZ  N35   C28  N32  119.66  3.000
 2JZ  N35   C28  N31  114.77  3.000
 2JZ  N32   C28  N31  125.57  3.000
 2JZ  H1B   C1   H1A  108.75  3.000
 2JZ  H1B   C1   H1   108.78  3.000
 2JZ  H1A   C1   H1   108.66  3.000
 2JZ  H1B   C1   O36  106.59  3.000
 2JZ  H1A   C1   O36  112.04  3.000
 2JZ  H1    C1   O36  111.92  3.000
 2JZ  H2B   C2   H2A  108.76  3.000
 2JZ  H2B   C2   H2   108.80  3.000
 2JZ  H2A   C2   H2   108.85  3.000
 2JZ  H2B   C2   O37  111.92  3.000
 2JZ  H2A   C2   O37  111.89  3.000
 2JZ  H2    C2   O37  106.53  3.000
 2JZ  H3    C3   C6   119.90  3.000
 2JZ  H3    C3   C4   120.26  3.000
 2JZ  C6    C3   C4   119.84  3.000
 2JZ  H9    C9   C19  119.65  3.000
 2JZ  H9    C9   C11  119.93  3.000
 2JZ  C19   C9   C11  120.42  3.000
 2JZ  H11   C11  C9   119.86  3.000
 2JZ  H11   C11  C22  118.54  3.000
 2JZ  C9    C11  C22  121.60  3.000
 2JZ  H12   C12  C23  120.52  3.000
 2JZ  H12   C12  C10  117.92  3.000
 2JZ  C23   C12  C10  121.55  3.000
 2JZ  H14   C14  C19  120.10  3.000
 2JZ  H14   C14  C18  118.73  3.000
 2JZ  C19   C14  C18  121.17  3.000
 2JZ  H16A  C16  H16  106.74  3.000
 2JZ  H16A  C16  C21  110.66  3.000
 2JZ  H16   C16  C21  109.10  3.000
 2JZ  H16A  C16  C17  109.74  3.000
 2JZ  H16   C16  C17  108.99  3.000
 2JZ  C21   C16  C17  111.48  3.000
 2JZ  C14   C18  C22  119.84  3.000
 2JZ  C14   C18  C8   122.80  3.000
 2JZ  C22   C18  C8   117.36  3.000
 2JZ  N34   C19  C14  117.12  3.000
 2JZ  N34   C19  C9   123.93  3.000
 2JZ  C14   C19  C9   118.94  3.000
 2JZ  O36   C23  C25  115.82  3.000
 2JZ  O36   C23  C12  125.44  3.000
 2JZ  C25   C23  C12  118.74  3.000
 2JZ  O37   C25  C23  115.66  3.000
 2JZ  O37   C25  C15  124.62  3.000
 2JZ  C23   C25  C15  119.71  3.000
 2JZ  N34   C27  N32  113.63  3.000
 2JZ  N34   C27  N30  120.53  3.000
 2JZ  N32   C27  N30  125.84  3.000
 2JZ  C22   N29  C13  118.17  3.000
 2JZ  C27   N30  C26  114.44  3.000
 2JZ  C28   N31  C26  114.52  3.000
 2JZ  C27   N32  C28  114.40  3.000
 2JZ  HN33  N33  C26  116.13  3.000
 2JZ  HN33  N33  C17  118.40  3.000
 2JZ  C26   N33  C17  124.32  3.000
 2JZ  HN34  N34  C27  112.71  3.000
 2JZ  HN34  N34  C19  115.20  3.000
 2JZ  C27   N34  C19  131.98  3.000
 2JZ  HN35  N35  C28  113.92  3.000
 2JZ  HN35  N35  C20  116.28  3.000
 2JZ  C28   N35  C20  129.55  3.000
 2JZ  C23   O36  C1   117.81  3.000
 2JZ  C25   O37  C2   118.24  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
 2JZ  CONST_01  C21   C24  C7   C4      0.00   0.0  0
 2JZ  CONST_02  C21   C6   C3   C4      0.00   0.0  0
 2JZ  CONST_03  C22   C18  C8   C5      0.00   0.0  0
 2JZ  CONST_04  C14   C18  C8   C5    180.00   0.0  0
 2JZ  CONST_05  C22   N29  C13  C5      0.00   0.0  0
 2JZ  CONST_06  C7    C24  C21  C6      0.00   0.0  0
 2JZ  CONST_07  C7    C4   C3   C6      0.00   0.0  0
 2JZ  CONST_08  N29   C13  C5   C8      0.00   0.0  0
 2JZ  CONST_09  C11   C22  C18  C8    180.00   0.0  0
 2JZ  CONST_10  N29   C22  C18  C8      0.00   0.0  0
 2JZ  CONST_11  C19   C14  C18  C8    180.00   0.0  0
 2JZ  CONST_12  C25   C15  C20  C10     0.00   0.0  0
 2JZ  CONST_13  C25   C23  C12  C10     0.00   0.0  0
 2JZ  CONST_14  C18   C8   C5   C13     0.00   0.0  0
 2JZ  CONST_15  C11   C22  N29  C13   180.00   0.0  0
 2JZ  CONST_16  C18   C22  N29  C13     0.00   0.0  0
 2JZ  CONST_17  C12   C10  C20  C15     0.00   0.0  0
 2JZ  CONST_18  C12   C23  C25  C15     0.00   0.0  0
 2JZ  CONST_19  C23   C12  C10  C20     0.00   0.0  0
 2JZ  CONST_20  C23   C25  C15  C20     0.00   0.0  0
 2JZ  CONST_21  C19   C9   C11  C22     0.00   0.0  0
 2JZ  CONST_22  C19   C14  C18  C22     0.00   0.0  0
 2JZ  CONST_23  C3    C4   C7   C24     0.00   0.0  0
 2JZ  CONST_24  C3    C6   C21  C24     0.00   0.0  0
 2JZ  CONST_25  N32   C27  N30  C26     0.00   0.0  0
 2JZ  CONST_26  N32   C28  N31  C26     0.00   0.0  0
 2JZ  CONST_27  N30   C26  N31  C28     0.00   0.0  0
 2JZ  CONST_28  N30   C27  N32  C28     0.00   0.0  0
 2JZ  CONST_29  C18   C22  C11  C9      0.00   0.0  0
 2JZ  CONST_30  N29   C22  C11  C9    180.00   0.0  0
 2JZ  CONST_31  C18   C14  C19  C9      0.00   0.0  0
 2JZ  CONST_32  C14   C18  C22  C11     0.00   0.0  0
 2JZ  CONST_33  C14   C19  C9   C11     0.00   0.0  0
 2JZ  CONST_34  N29   C22  C18  C14   180.00   0.0  0
 2JZ  CONST_35  N31   C26  N30  C27     0.00   0.0  0
 2JZ  CONST_36  N31   C28  N32  C27     0.00   0.0  0
 2JZ  CONST_37  F38   C24  C7   C4    180.00   0.0  0
 2JZ  CONST_38  F38   C24  C21  C6    180.00   0.0  0
 2JZ  CONST_39  C16   C21  C24  C7    180.00   0.0  0
 2JZ  CONST_40  O36   C23  C12  C10   180.00   0.0  0
 2JZ  CONST_41  O36   C23  C25  C15   180.00   0.0  0
 2JZ  CONST_42  O37   C25  C15  C20   180.00   0.0  0
 2JZ  CONST_43  N34   C27  N30  C26   180.00   0.0  0
 2JZ  CONST_44  N35   C28  N31  C26   180.00   0.0  0
 2JZ  CONST_45  N33   C26  N31  C28   180.00   0.0  0
 2JZ  CONST_46  N34   C27  N32  C28   180.00   0.0  0
 2JZ  CONST_47  C16   C21  C6   C3    180.00   0.0  0
 2JZ  CONST_48  N34   C19  C9   C11   180.00   0.0  0
 2JZ  CONST_49  N35   C20  C10  C12   180.00   0.0  0
 2JZ  CONST_50  O37   C25  C23  C12   180.00   0.0  0
 2JZ  CONST_51  N34   C19  C14  C18   180.00   0.0  0
 2JZ  CONST_52  N35   C20  C15  C25   180.00   0.0  0
 2JZ  CONST_53  N33   C26  N30  C27   180.00   0.0  0
 2JZ  CONST_54  N35   C28  N32  C27   180.00   0.0  0
 2JZ  CONST_55  H6    C6   C3   C4    180.00   0.0  0
 2JZ  CONST_56  H4    C4   C3   C6    180.00   0.0  0
 2JZ  CONST_57  H3    C3   C4   C7    180.00   0.0  0
 2JZ  CONST_58  H13   C13  C5   C8    180.00   0.0  0
 2JZ  CONST_59  H14   C14  C18  C8      0.00   0.0  0
 2JZ  CONST_60  H15   C15  C20  C10   180.00   0.0  0
 2JZ  CONST_61  H8    C8   C5   C13   180.00   0.0  0
 2JZ  CONST_62  H10   C10  C20  C15   180.00   0.0  0
 2JZ  CONST_63  H12   C12  C10  C20   180.00   0.0  0
 2JZ  CONST_64  H7    C7   C24  C21   180.00   0.0  0
 2JZ  CONST_65  H9    C9   C11  C22   180.00   0.0  0
 2JZ  CONST_66  H5    C5   C8   C18   180.00   0.0  0
 2JZ  CONST_67  H11   C11  C22  C18   180.00   0.0  0
 2JZ  CONST_68  N30   C26  N33  C17   180.00   0.0  0
 2JZ  CONST_69  N31   C26  N33  C17     0.00   0.0  0
 2JZ  CONST_70  HN33  N33  C26  N30     0.00   0.0  0
 2JZ  Var_01    C28   N35  C20  C10   -32.50  30.0  2
 2JZ  Var_02    N31   C28  N35  C20   179.97  30.0  1
 2JZ  Var_03    C27   N34  C19  C9     -9.28  30.0  2
 2JZ  Var_04    N30   C27  N34  C19     2.20  30.0  2
 2JZ  Var_05    C17   C16  C21  C6     97.28  30.0  2
 2JZ  Var_06    C12   C23  O36  C1     -1.72  30.0  2
 2JZ  Var_07    C23   C25  O37  C2    178.98  30.0  1
 2JZ  Var_08    N33   C17  C16  C21   179.10  30.0  1
 2JZ  Var_09    C16   C17  N33  C26   166.60  30.0  1
 2JZ  Var_10    H1    C1   O36  C23   -60.47  30.0  3
 2JZ  Var_11    H2    C2   O37  C25  -179.70  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
 2JZ  plan-1  C4    0.020
 2JZ  plan-1  C6    0.020
 2JZ  plan-1  C7    0.020
 2JZ  plan-1  C21   0.020
 2JZ  plan-1  C24   0.020
 2JZ  plan-1  C3    0.020
 2JZ  plan-1  C16   0.020
 2JZ  plan-1  F38   0.020
 2JZ  plan-1  H4    0.020
 2JZ  plan-1  H6    0.020
 2JZ  plan-1  H7    0.020
 2JZ  plan-1  H3    0.020
 2JZ  plan-2  C10   0.020
 2JZ  plan-2  C15   0.020
 2JZ  plan-2  C20   0.020
 2JZ  plan-2  C12   0.020
 2JZ  plan-2  C23   0.020
 2JZ  plan-2  C25   0.020
 2JZ  plan-2  N35   0.020
 2JZ  plan-2  O36   0.020
 2JZ  plan-2  O37   0.020
 2JZ  plan-2  H10   0.020
 2JZ  plan-2  H15   0.020
 2JZ  plan-2  H12   0.020
 2JZ  plan-3  C26   0.020
 2JZ  plan-3  C28   0.020
 2JZ  plan-3  C27   0.020
 2JZ  plan-3  N30   0.020
 2JZ  plan-3  N31   0.020
 2JZ  plan-3  N32   0.020
 2JZ  plan-3  N33   0.020
 2JZ  plan-3  N34   0.020
 2JZ  plan-3  N35   0.020
 2JZ  plan-4  C5    0.020
 2JZ  plan-4  C8    0.020
 2JZ  plan-4  C13   0.020
 2JZ  plan-4  C22   0.020
 2JZ  plan-4  C9    0.020
 2JZ  plan-4  C11   0.020
 2JZ  plan-4  C14   0.020
 2JZ  plan-4  C18   0.020
 2JZ  plan-4  C19   0.020
 2JZ  plan-4  N29   0.020
 2JZ  plan-4  N34   0.020
 2JZ  plan-4  H5    0.020
 2JZ  plan-4  H8    0.020
 2JZ  plan-4  H13   0.020
 2JZ  plan-4  H9    0.020
 2JZ  plan-4  H11   0.020
 2JZ  plan-4  H14   0.020
 2JZ  plan-5  C17   0.020
 2JZ  plan-5  C26   0.020
 2JZ  plan-5  N33   0.020
 2JZ  plan-5  HN33  0.020

