# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 21:30:06 2021
#   Inital geometry file: a 156 line input string
#   Ligand name: (5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc(nc1CCOc2cccc(Cc3nn(nc3CC(O)=O)c4ccccc4)c2)c5ccccc5
#
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
 ZAA  ZAA  '(5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid'  ligand  63  37  .  2022-11-18  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ZAA
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
 ZAA  C13   C  CH2   0  -0.567  55.6521  24.2775   5.3033
 ZAA  C18   C  CR16  0  -0.221  55.0204  29.8576   6.2654
 ZAA  C17   C  CR16  0  -0.394  54.9969  28.4843   6.0624
 ZAA  C16   C  CR6   0   0.410  56.1672  27.7498   6.2519
 ZAA  C19   C  CR16  0  -0.339  56.1845  30.5073   6.6458
 ZAA  C20   C  CR6   0   0.107  57.3554  29.7769   6.8273
 ZAA  C21   C  CR16  0  -0.382  57.3377  28.4027   6.6349
 ZAA  C22   C  CH2   0  -0.598  58.6491  30.4643   7.1814
 ZAA  C23   C  CR5   0   0.215  59.6946  30.2731   6.1341
 ZAA  C24   C  CR5   0   0.230  59.5851  30.2983   4.7274
 ZAA  C11   C  CR16  0  -0.239  57.4428  23.9902  -1.2596
 ZAA  C12   C  CR16  0  -0.285  57.1214  24.0402   0.0864
 ZAA  C34   C  CH2   0  -0.706  58.3985  30.4589   3.8457
 ZAA  C33   C  CR16  0  -0.318  63.7301  29.6073   6.3061
 ZAA  C2    C  CR5   0   0.306  58.1167  24.2406   4.5831
 ZAA  C3    C  CR5   0   0.114  56.7851  24.2109   4.3394
 ZAA  N4    N  N     0  -0.443  56.5856  24.1636   2.9754
 ZAA  C5    C  CR5   0   0.495  57.7675  24.1584   2.4571
 ZAA  O6    O  O     0  -0.433  58.7414  24.2024   3.3756
 ZAA  C7    C  CR6   0  -0.022  58.1311  24.1070   1.0485
 ZAA  C8    C  CR16  0  -0.292  59.4655  24.1233   0.6398
 ZAA  C9    C  CR16  0  -0.240  59.7800  24.0731  -0.7100
 ZAA  C10   C  CR16  0  -0.255  58.7728  24.0063  -1.6633
 ZAA  C14   C  CH2   0  -0.187  55.1755  25.7011   5.5345
 ZAA  O15   O  O2    0  -0.467  56.2614  26.4180   6.0918
 ZAA  N25   N  N     0  -0.261  60.7883  30.1002   4.2265
 ZAA  N26   N  NR5   0  -0.238  61.5713  29.9658   5.2716
 ZAA  N27   N  N     0  -0.268  60.9603  30.0588   6.4328
 ZAA  C28   C  CR6   0   0.412  62.9545  29.7214   5.1578
 ZAA  C29   C  CR16  0  -0.318  63.5302  29.5960   3.8984
 ZAA  C30   C  CR16  0  -0.243  64.8914  29.3539   3.7958
 ZAA  C31   C  CR16  0  -0.262  65.6780  29.2372   4.9339
 ZAA  C32   C  CR16  0  -0.244  65.0898  29.3645   6.1850
 ZAA  C35   C  C     0   0.569  57.6771  31.7821   3.9246
 ZAA  O36   O  O     0  -0.447  56.6636  32.0137   3.3165
 ZAA  O37   O  OH1   0  -0.584  58.2804  32.6599   4.7116
 ZAA  H13   H  HCH2  0   0.267  54.8099  23.6970   4.9216
 ZAA  H13A  H  HCH2  0   0.261  55.9354  23.8294   6.2582
 ZAA  H18   H  HCR6  0   0.259  54.1118  30.4268   6.1169
 ZAA  H17   H  HCR6  0   0.278  54.0725  28.0093   5.7643
 ZAA  H19   H  HCR6  0   0.252  56.1858  31.5804   6.7906
 ZAA  H21   H  HCR6  0   0.255  58.2434  27.8197   6.7643
 ZAA  H22   H  HCH2  0   0.279  58.4703  31.5323   7.3259
 ZAA  H22A  H  HCH2  0   0.282  59.0352  30.0855   8.1304
 ZAA  H11   H  HCR6  0   0.263  56.6526  23.9383  -1.9968
 ZAA  H12   H  HCR6  0   0.257  56.0850  24.0272   0.3973
 ZAA  H34   H  HCH2  0   0.321  58.7063  30.3256   2.8055
 ZAA  H34A  H  HCH2  0   0.307  57.6606  29.6755   4.0387
 ZAA  H33   H  HCR6  0   0.282  63.2813  29.7071   7.2841
 ZAA  H1    H  HCH3  0   0.257  59.6401  23.4834   5.8774
 ZAA  H1A   H  HCH3  0   0.258  59.5325  25.2428   5.8253
 ZAA  H1B   H  HCH3  0   0.258  58.3087  24.3154   6.6832
 ZAA  H8    H  HCR6  0   0.259  60.2647  24.1750   1.3668
 ZAA  H9    H  HCR6  0   0.263  60.8180  24.0857  -1.0156
 ZAA  H10   H  HCR6  0   0.262  59.0210  23.9671  -2.7159
 ZAA  H14   H  HCH2  0   0.229  54.8591  26.1528   4.5879
 ZAA  H14A  H  HCH2  0   0.240  54.3154  25.7046   6.2126
 ZAA  H29   H  HCR6  0   0.282  62.9254  29.6858   3.0074
 ZAA  H30   H  HCR6  0   0.266  65.3366  29.2557   2.8146
 ZAA  H31   H  HCR6  0   0.263  66.7399  29.0511   4.8464
 ZAA  H32   H  HCR6  0   0.266  65.6914  29.2746   7.0797
 ZAA  HO37  H  HOH1  0   0.483  57.7846  33.4931   4.7236
 ZAA  C1    C  CH3   0  -0.752  58.9463  24.3222   5.8023

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
 ZAA  C3   C13   single    1.489  0.020  1.489
 ZAA  C13  C14   single    1.519  0.020  1.519
 ZAA  C13  H13   single    0.970  0.020  1.090
 ZAA  C13  H13A  single    0.970  0.020  1.090
 ZAA  C17  C18   aromatic  1.388  0.020  1.388
 ZAA  C18  C19   aromatic  1.386  0.020  1.386
 ZAA  C18  H18   single    0.930  0.020  1.080
 ZAA  C17  C16   aromatic  1.395  0.020  1.395
 ZAA  C17  H17   single    0.930  0.020  1.080
 ZAA  O15  C16   single    1.345  0.020  1.345
 ZAA  C16  C21   aromatic  1.394  0.020  1.394
 ZAA  C19  C20   aromatic  1.392  0.020  1.392
 ZAA  C19  H19   single    0.930  0.020  1.080
 ZAA  C21  C20   aromatic  1.388  0.020  1.388
 ZAA  C20  C22   single    1.507  0.020  1.507
 ZAA  C21  H21   single    0.930  0.020  1.080
 ZAA  C23  C22   single    1.492  0.020  1.492
 ZAA  C22  H22   single    0.970  0.020  1.090
 ZAA  C22  H22A  single    0.970  0.020  1.090
 ZAA  C24  C23   aromatic  1.411  0.020  1.411
 ZAA  C23  N27   aromatic  1.318  0.020  1.318
 ZAA  C34  C24   single    1.487  0.020  1.487
 ZAA  N25  C24   aromatic  1.318  0.020  1.318
 ZAA  C10  C11   aromatic  1.390  0.020  1.390
 ZAA  C11  C12   aromatic  1.385  0.020  1.385
 ZAA  C11  H11   single    0.930  0.020  1.080
 ZAA  C12  C7    aromatic  1.396  0.020  1.396
 ZAA  C12  H12   single    0.930  0.020  1.080
 ZAA  C34  C35   single    1.509  0.020  1.509
 ZAA  C34  H34   single    0.970  0.020  1.090
 ZAA  C34  H34A  single    0.970  0.020  1.090
 ZAA  C28  C33   aromatic  1.390  0.020  1.390
 ZAA  C32  C33   aromatic  1.387  0.020  1.387
 ZAA  C33  H33   single    0.930  0.020  1.080
 ZAA  C2   C1    single    1.477  0.020  1.477
 ZAA  C1   H1    single    0.970  0.020  1.090
 ZAA  C1   H1A   single    0.970  0.020  1.090
 ZAA  C1   H1B   single    0.970  0.020  1.090
 ZAA  O6   C2    aromatic  1.360  0.020  1.360
 ZAA  C3   C2    aromatic  1.354  0.020  1.354
 ZAA  N4   C3    aromatic  1.379  0.020  1.379
 ZAA  C5   N4    aromatic  1.290  0.020  1.290
 ZAA  C7   C5    single    1.456  0.020  1.456
 ZAA  C5   O6    aromatic  1.339  0.020  1.339
 ZAA  C8   C7    aromatic  1.396  0.020  1.396
 ZAA  C9   C8    aromatic  1.387  0.020  1.387
 ZAA  C8   H8    single    0.930  0.020  1.080
 ZAA  C10  C9    aromatic  1.388  0.020  1.388
 ZAA  C9   H9    single    0.930  0.020  1.080
 ZAA  C10  H10   single    0.930  0.020  1.080
 ZAA  C14  O15   single    1.416  0.020  1.416
 ZAA  C14  H14   single    0.970  0.020  1.090
 ZAA  C14  H14A  single    0.970  0.020  1.090
 ZAA  N25  N26   aromatic  1.313  0.020  1.313
 ZAA  C28  N26   single    1.409  0.020  1.409
 ZAA  N26  N27   aromatic  1.315  0.020  1.315
 ZAA  C29  C28   aromatic  1.390  0.020  1.390
 ZAA  C30  C29   aromatic  1.386  0.020  1.386
 ZAA  C29  H29   single    0.930  0.020  1.080
 ZAA  C30  C31   aromatic  1.388  0.020  1.388
 ZAA  C30  H30   single    0.930  0.020  1.080
 ZAA  C31  C32   aromatic  1.388  0.020  1.388
 ZAA  C31  H31   single    0.930  0.020  1.080
 ZAA  C32  H32   single    0.930  0.020  1.080
 ZAA  O36  C35   double    1.204  0.020  1.204
 ZAA  C35  O37   single    1.324  0.020  1.324
 ZAA  O37  HO37  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
 ZAA  H13A  C13  H13  106.71  3.000
 ZAA  H13A  C13  C14  109.44  3.000
 ZAA  H13   C13  C14  108.03  3.000
 ZAA  H13A  C13  C3   110.50  3.000
 ZAA  H13   C13  C3   109.69  3.000
 ZAA  C14   C13  C3   112.28  3.000
 ZAA  H18   C18  C19  119.74  3.000
 ZAA  H18   C18  C17  119.07  3.000
 ZAA  C19   C18  C17  121.19  3.000
 ZAA  H17   C17  C16  121.57  3.000
 ZAA  H17   C17  C18  119.30  3.000
 ZAA  C16   C17  C18  119.14  3.000
 ZAA  O15   C16  C21  115.96  3.000
 ZAA  C21   C16  C17  119.69  3.000
 ZAA  O15   C16  C17  124.35  3.000
 ZAA  H19   C19  C20  120.10  3.000
 ZAA  H19   C19  C18  120.15  3.000
 ZAA  C20   C19  C18  119.75  3.000
 ZAA  C22   C20  C21  119.68  3.000
 ZAA  C22   C20  C19  120.89  3.000
 ZAA  C21   C20  C19  119.39  3.000
 ZAA  H21   C21  C20  120.33  3.000
 ZAA  H21   C21  C16  118.83  3.000
 ZAA  C20   C21  C16  120.84  3.000
 ZAA  H22A  C22  H22  106.37  3.000
 ZAA  H22A  C22  C23  108.53  3.000
 ZAA  H22   C22  C23  109.44  3.000
 ZAA  H22A  C22  C20  110.45  3.000
 ZAA  H22   C22  C20  109.66  3.000
 ZAA  C23   C22  C20  112.22  3.000
 ZAA  N27   C23  C24  107.65  3.000
 ZAA  N27   C23  C22  122.32  3.000
 ZAA  C24   C23  C22  130.02  3.000
 ZAA  N25   C24  C34  121.28  3.000
 ZAA  N25   C24  C23  107.78  3.000
 ZAA  C34   C24  C23  130.91  3.000
 ZAA  H11   C11  C10  120.10  3.000
 ZAA  H11   C11  C12  119.64  3.000
 ZAA  C10   C11  C12  120.26  3.000
 ZAA  H12   C12  C7   119.68  3.000
 ZAA  H12   C12  C11  120.08  3.000
 ZAA  C7    C12  C11  120.24  3.000
 ZAA  H34A  C34  H34  105.71  3.000
 ZAA  H34A  C34  C35  107.24  3.000
 ZAA  H34   C34  C35  106.93  3.000
 ZAA  H34A  C34  C24  110.88  3.000
 ZAA  H34   C34  C24  109.05  3.000
 ZAA  C35   C34  C24  116.43  3.000
 ZAA  H33   C33  C32  120.16  3.000
 ZAA  H33   C33  C28  120.55  3.000
 ZAA  C32   C33  C28  119.29  3.000
 ZAA  O6    C2   C3   106.93  3.000
 ZAA  C3    C2   C1   134.60  3.000
 ZAA  O6    C2   C1   118.45  3.000
 ZAA  N4    C3   C2   108.72  3.000
 ZAA  N4    C3   C13  122.11  3.000
 ZAA  C2    C3   C13  129.11  3.000
 ZAA  C5    N4   C3   105.36  3.000
 ZAA  C7    C5   O6   118.89  3.000
 ZAA  O6    C5   N4   112.98  3.000
 ZAA  C7    C5   N4   128.14  3.000
 ZAA  C5    O6   C2   106.01  3.000
 ZAA  C8    C7   C5   121.45  3.000
 ZAA  C8    C7   C12  119.35  3.000
 ZAA  C5    C7   C12  119.19  3.000
 ZAA  H8    C8   C9   119.23  3.000
 ZAA  H8    C8   C7   120.67  3.000
 ZAA  C9    C8   C7   120.10  3.000
 ZAA  H9    C9   C10  120.17  3.000
 ZAA  H9    C9   C8   119.47  3.000
 ZAA  C10   C9   C8   120.36  3.000
 ZAA  H10   C10  C9   120.21  3.000
 ZAA  H10   C10  C11  120.10  3.000
 ZAA  C9    C10  C11  119.69  3.000
 ZAA  H14A  C14  H14  107.87  3.000
 ZAA  H14A  C14  O15  110.92  3.000
 ZAA  H14   C14  O15  110.67  3.000
 ZAA  H14A  C14  C13  110.10  3.000
 ZAA  H14   C14  C13  110.22  3.000
 ZAA  O15   C14  C13  107.09  3.000
 ZAA  C14   O15  C16  119.65  3.000
 ZAA  N26   N25  C24  104.91  3.000
 ZAA  C28   N26  N27  122.64  3.000
 ZAA  N27   N26  N25  114.74  3.000
 ZAA  C28   N26  N25  122.61  3.000
 ZAA  N26   N27  C23  104.92  3.000
 ZAA  C29   C28  N26  119.68  3.000
 ZAA  C29   C28  C33  120.65  3.000
 ZAA  N26   C28  C33  119.68  3.000
 ZAA  H29   C29  C30  120.20  3.000
 ZAA  H29   C29  C28  120.51  3.000
 ZAA  C30   C29  C28  119.29  3.000
 ZAA  H30   C30  C31  120.18  3.000
 ZAA  H30   C30  C29  119.14  3.000
 ZAA  C31   C30  C29  120.69  3.000
 ZAA  H31   C31  C32  120.30  3.000
 ZAA  H31   C31  C30  120.29  3.000
 ZAA  C32   C31  C30  119.41  3.000
 ZAA  H32   C32  C31  120.14  3.000
 ZAA  H32   C32  C33  119.18  3.000
 ZAA  C31   C32  C33  120.68  3.000
 ZAA  O37   C35  O36  123.78  3.000
 ZAA  O37   C35  C34  113.24  3.000
 ZAA  O36   C35  C34  122.98  3.000
 ZAA  HO37  O37  C35  110.12  3.000
 ZAA  H1B   C1   H1A  107.65  3.000
 ZAA  H1B   C1   H1   108.20  3.000
 ZAA  H1A   C1   H1   107.78  3.000
 ZAA  H1B   C1   C2   109.81  3.000
 ZAA  H1A   C1   C2   111.44  3.000
 ZAA  H1    C1   C2   111.81  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
 ZAA  CONST_01  C21   C16  C17  C18     0.00   0.0  0
 ZAA  CONST_02  C21   C20  C19  C18     0.00   0.0  0
 ZAA  CONST_03  C20   C19  C18  C17     0.00   0.0  0
 ZAA  CONST_04  C20   C21  C16  C17     0.00   0.0  0
 ZAA  CONST_05  C19   C18  C17  C16     0.00   0.0  0
 ZAA  CONST_06  C19   C20  C21  C16     0.00   0.0  0
 ZAA  CONST_07  N26   N25  C24  C23     0.00   0.0  0
 ZAA  CONST_08  N25   N26  N27  C23     0.00   0.0  0
 ZAA  CONST_09  C28   N26  N27  C23   180.00   0.0  0
 ZAA  CONST_10  N26   N27  C23  C24     0.00   0.0  0
 ZAA  CONST_11  C28   N26  N25  C24   180.00   0.0  0
 ZAA  CONST_12  N27   N26  N25  C24     0.00   0.0  0
 ZAA  CONST_13  C8    C9   C10  C11     0.00   0.0  0
 ZAA  CONST_14  C5    C7   C12  C11   180.00   0.0  0
 ZAA  CONST_15  C8    C7   C12  C11     0.00   0.0  0
 ZAA  CONST_16  C9    C10  C11  C12     0.00   0.0  0
 ZAA  CONST_17  N4    C5   C7   C12     0.00   0.0  0
 ZAA  CONST_18  O6    C5   C7   C12   180.00   0.0  0
 ZAA  CONST_19  C9    C8   C7   C12     0.00   0.0  0
 ZAA  CONST_20  N25   N26  C28  C33   180.00   0.0  0
 ZAA  CONST_21  N27   N26  C28  C33     0.00   0.0  0
 ZAA  CONST_22  C30   C29  C28  C33     0.00   0.0  0
 ZAA  CONST_23  C30   C31  C32  C33     0.00   0.0  0
 ZAA  CONST_24  N4    C5   O6   C2      0.00   0.0  0
 ZAA  CONST_25  C7    C5   O6   C2    180.00   0.0  0
 ZAA  CONST_26  C5    N4   C3   C2      0.00   0.0  0
 ZAA  CONST_27  C5    O6   C2   C3      0.00   0.0  0
 ZAA  CONST_28  C7    C5   N4   C3    180.00   0.0  0
 ZAA  CONST_29  O6    C5   N4   C3      0.00   0.0  0
 ZAA  CONST_30  O6    C2   C3   N4      0.00   0.0  0
 ZAA  CONST_31  C8    C7   C5   N4    180.00   0.0  0
 ZAA  CONST_32  C9    C8   C7   C5    180.00   0.0  0
 ZAA  CONST_33  C8    C7   C5   O6      0.00   0.0  0
 ZAA  CONST_34  C10   C11  C12  C7      0.00   0.0  0
 ZAA  CONST_35  C10   C9   C8   C7      0.00   0.0  0
 ZAA  CONST_36  N27   C23  C24  N25     0.00   0.0  0
 ZAA  CONST_37  C29   C28  N26  N25     0.00   0.0  0
 ZAA  CONST_38  C32   C33  C28  N26   180.00   0.0  0
 ZAA  CONST_39  C30   C29  C28  N26   180.00   0.0  0
 ZAA  CONST_40  C29   C28  N26  N27   180.00   0.0  0
 ZAA  CONST_41  C31   C32  C33  C28     0.00   0.0  0
 ZAA  CONST_42  C31   C30  C29  C28     0.00   0.0  0
 ZAA  CONST_43  C32   C33  C28  C29     0.00   0.0  0
 ZAA  CONST_44  C32   C31  C30  C29     0.00   0.0  0
 ZAA  CONST_45  O6    C2   C3   C13   180.00   0.0  0
 ZAA  CONST_46  C5    N4   C3   C13   180.00   0.0  0
 ZAA  CONST_47  O15   C16  C17  C18   180.00   0.0  0
 ZAA  CONST_48  C22   C20  C19  C18   180.00   0.0  0
 ZAA  CONST_49  C22   C20  C21  C16   180.00   0.0  0
 ZAA  CONST_50  O15   C16  C21  C20   180.00   0.0  0
 ZAA  CONST_51  N25   C24  C23  C22   180.00   0.0  0
 ZAA  CONST_52  N26   N27  C23  C22   180.00   0.0  0
 ZAA  CONST_53  N27   C23  C24  C34   180.00   0.0  0
 ZAA  CONST_54  N26   N25  C24  C34   180.00   0.0  0
 ZAA  CONST_55  C5    O6   C2   C1    180.00   0.0  0
 ZAA  CONST_56  N4    C3   C2   C1    180.00   0.0  0
 ZAA  CONST_57  H19   C19  C18  C17   180.00   0.0  0
 ZAA  CONST_58  H21   C21  C16  C17   180.00   0.0  0
 ZAA  CONST_59  H18   C18  C17  C16   180.00   0.0  0
 ZAA  CONST_60  H17   C17  C18  C19   180.00   0.0  0
 ZAA  CONST_61  H9    C9   C10  C11   180.00   0.0  0
 ZAA  CONST_62  H10   C10  C11  C12   180.00   0.0  0
 ZAA  CONST_63  H8    C8   C7   C12   180.00   0.0  0
 ZAA  CONST_64  H29   C29  C28  C33   180.00   0.0  0
 ZAA  CONST_65  H31   C31  C32  C33   180.00   0.0  0
 ZAA  CONST_66  H12   C12  C7   C5      0.00   0.0  0
 ZAA  CONST_67  H11   C11  C12  C7    180.00   0.0  0
 ZAA  CONST_68  H33   C33  C28  N26     0.00   0.0  0
 ZAA  CONST_69  H32   C32  C33  C28   180.00   0.0  0
 ZAA  CONST_70  H30   C30  C29  C28   180.00   0.0  0
 ZAA  CONST_71  HO37  O37  C35  C34   180.00   0.0  0
 ZAA  Var_01    C23   C22  C20  C19  -117.84  30.0  2
 ZAA  Var_02    C24   C23  C22  C20    40.91  30.0  1
 ZAA  Var_03    C35   C34  C24  C23    64.54  30.0  1
 ZAA  Var_04    C14   C13  C3   C2     91.71  30.0  2
 ZAA  Var_05    H1    C1   C2   C3    123.00  30.0  2
 ZAA  Var_06    O36   C35  C34  C24  -175.99  30.0  3
 ZAA  Var_07    O15   C14  C13  C3    -61.83  30.0  3
 ZAA  Var_08    H14   C14  O15  C16    52.02  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
 ZAA  plan-1  C22   0.020
 ZAA  plan-1  C23   0.020
 ZAA  plan-1  C24   0.020
 ZAA  plan-1  C34   0.020
 ZAA  plan-1  N25   0.020
 ZAA  plan-1  N26   0.020
 ZAA  plan-1  N27   0.020
 ZAA  plan-1  C28   0.020
 ZAA  plan-2  C13   0.020
 ZAA  plan-2  C2    0.020
 ZAA  plan-2  C3    0.020
 ZAA  plan-2  N4    0.020
 ZAA  plan-2  C5    0.020
 ZAA  plan-2  O6    0.020
 ZAA  plan-2  C7    0.020
 ZAA  plan-2  C1    0.020
 ZAA  plan-3  C18   0.020
 ZAA  plan-3  C17   0.020
 ZAA  plan-3  C16   0.020
 ZAA  plan-3  C19   0.020
 ZAA  plan-3  C20   0.020
 ZAA  plan-3  C21   0.020
 ZAA  plan-3  C22   0.020
 ZAA  plan-3  O15   0.020
 ZAA  plan-3  H18   0.020
 ZAA  plan-3  H17   0.020
 ZAA  plan-3  H19   0.020
 ZAA  plan-3  H21   0.020
 ZAA  plan-4  C11   0.020
 ZAA  plan-4  C12   0.020
 ZAA  plan-4  C5    0.020
 ZAA  plan-4  C7    0.020
 ZAA  plan-4  C8    0.020
 ZAA  plan-4  C9    0.020
 ZAA  plan-4  C10   0.020
 ZAA  plan-4  H11   0.020
 ZAA  plan-4  H12   0.020
 ZAA  plan-4  H8    0.020
 ZAA  plan-4  H9    0.020
 ZAA  plan-4  H10   0.020
 ZAA  plan-5  C33   0.020
 ZAA  plan-5  N26   0.020
 ZAA  plan-5  C28   0.020
 ZAA  plan-5  C29   0.020
 ZAA  plan-5  C30   0.020
 ZAA  plan-5  C31   0.020
 ZAA  plan-5  C32   0.020
 ZAA  plan-5  H33   0.020
 ZAA  plan-5  H29   0.020
 ZAA  plan-5  H30   0.020
 ZAA  plan-5  H31   0.020
 ZAA  plan-5  H32   0.020
 ZAA  plan-6  C34   0.020
 ZAA  plan-6  C35   0.020
 ZAA  plan-6  O36   0.020
 ZAA  plan-6  O37   0.020
 ZAA  plan-6  HO37  0.020

