# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 17:28:00 2022
#   Inital geometry file: a 148 line input string
#   Ligand name: 2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoyl-spiro[5,6-dihydro-1~{H}-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)c2nccc(n2)c3[nH]c4c(c3)C(=O)NCC45CCN(CC5)C(=O)C=C
#
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
 35Z  35Z  "2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoyl-spiro[5,6-dihydro-1~{H}-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one"  ligand  58  33  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_35Z
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
 35Z  C1   C  CH3   0  -0.436  53.1081  -3.6614  -16.0186
 35Z  C3   C  CR6   0   0.417  53.1875  -2.3045  -17.9627
 35Z  C4   C  CR16  0  -0.380  52.4016  -1.3081  -17.3878
 35Z  C5   C  CR16  0  -0.224  52.0927  -0.1730  -18.1300
 35Z  C6   C  CR16  0  -0.312  52.5464  -0.0153  -19.4264
 35Z  C7   C  CR6   0   0.005  53.3386  -1.0119  -20.0020
 35Z  C8   C  CR16  0  -0.389  53.6558  -2.1464  -19.2663
 35Z  N10  N  N     0  -0.434  54.6982  -1.7803  -21.8326
 35Z  C11  C  CR16  0  -0.015  55.1336  -1.6327  -23.0790
 35Z  C12  C  CR16  0  -0.383  54.7324  -0.5971  -23.8954
 35Z  C15  C  CR5   0   0.333  53.3168   1.4469  -24.0740
 35Z  C16  C  CR15  0  -0.413  53.5342   1.8808  -25.3630
 35Z  C17  C  CR5   0  -0.166  52.7634   3.0499  -25.5280
 35Z  C18  C  CR5   0   0.486  52.1036   3.2947  -24.3360
 35Z  C21  C  CH2   0  -0.255  50.7376   4.9164  -25.4651
 35Z  N22  N  NH1   0  -0.654  51.7875   4.9739  -26.4645
 35Z  C23  C  C     0   0.472  52.6802   3.9714  -26.6581
 35Z  C30  C  C     0   0.526  50.3086   6.4602  -20.7259
 35Z  C32  C  C1    0  -0.326  51.2593   7.4403  -20.1290
 35Z  C33  C  C2    0  -0.472  51.6546   7.3258  -18.8658
 35Z  O2   O  O2    0  -0.469  53.5437  -3.4467  -17.3455
 35Z  C9   C  CR6   0   0.396  53.8398  -0.8691  -21.3880
 35Z  C13  C  CR6   0   0.265  53.8276   0.3098  -23.3428
 35Z  N14  N  N     0  -0.482  53.3934   0.1622  -22.0920
 35Z  N19  N  NR15  0  -0.706  52.4480   2.3271  -23.4745
 35Z  C20  C  CT    0  -0.246  51.2578   4.4990  -24.0778
 35Z  O24  O  O     0  -0.479  53.3791   3.8796  -27.6590
 35Z  C25  C  CH2   0  -0.428  50.0733   4.1897  -23.1511
 35Z  C26  C  CH2   0  -0.336  49.3443   5.4556  -22.7159
 35Z  N27  N  NT    0  -0.452  50.2612   6.3843  -22.0789
 35Z  C28  C  CH2   0  -0.334  51.3290   6.8015  -22.9706
 35Z  C29  C  CH2   0  -0.400  52.1367   5.5952  -23.4406
 35Z  O31  O  O     0  -0.488  49.5768   5.7892  -20.0087
 35Z  H1   H  HCH3  0   0.258  53.5073  -4.6258  -15.7142
 35Z  H2   H  HCH3  0   0.228  53.4832  -2.8949  -15.3352
 35Z  H3   H  HCH3  0   0.228  52.0176  -3.6934  -15.9457
 35Z  H4   H  HCR6  0   0.281  52.0233  -1.3952  -16.3783
 35Z  H5   H  HCR6  0   0.260  51.4831   0.5984  -17.6777
 35Z  H6   H  HCR6  0   0.256  52.2942   0.8732  -19.9875
 35Z  H7   H  HCR6  0   0.258  54.2692  -2.9221  -19.7053
 35Z  H8   H  HCR6  0   0.276  55.8365  -2.3754  -23.4393
 35Z  H9   H  HCR6  0   0.277  55.1055  -0.5007  -24.9047
 35Z  H10  H  HCR5  0   0.262  54.1681   1.4109  -26.0986
 35Z  H11  H  HCH2  0   0.266  50.2708   5.8993  -25.4280
 35Z  H12  H  HCH2  0   0.250  49.9583   4.2066  -25.7680
 35Z  H13  H  HNH1  0   0.396  51.6485   5.6085  -27.2363
 35Z  H14  H  H     0   0.276  51.6120   8.2753  -20.7200
 35Z  H16  H  H     0   0.258  52.3260   8.0499  -18.4254
 35Z  H17  H  H     0   0.255  51.3313   6.5093  -18.2333
 35Z  H19  H  HNR5  0   0.422  52.1380   2.2289  -22.5183
 35Z  H20  H  HCH2  0   0.258  49.3743   3.5120  -23.6472
 35Z  H21  H  HCH2  0   0.251  50.4227   3.6779  -22.2501
 35Z  H22  H  HCH2  0   0.258  48.8921   5.9601  -23.5744
 35Z  H23  H  HCH2  0   0.273  48.5367   5.2076  -22.0331
 35Z  H24  H  HCH2  0   0.273  51.9973   7.5049  -22.4827
 35Z  H25  H  HCH2  0   0.255  50.8886   7.3333  -23.8181
 35Z  H26  H  HCH2  0   0.251  52.6654   5.1756  -22.5800
 35Z  H27  H  HCH2  0   0.256  52.8987   5.9258  -24.1499

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
 35Z  O24  C23  double    1.224  0.020  1.224
 35Z  C23  N22  single    1.356  0.020  1.356
 35Z  C23  C17  single    1.461  0.020  1.461
 35Z  N22  C21  single    1.451  0.020  1.451
 35Z  C21  C20  single    1.539  0.020  1.539
 35Z  C17  C16  aromatic  1.410  0.020  1.410
 35Z  C17  C18  aromatic  1.384  0.020  1.384
 35Z  C16  C15  aromatic  1.377  0.020  1.377
 35Z  C18  C20  single    1.494  0.020  1.494
 35Z  C18  N19  aromatic  1.341  0.020  1.341
 35Z  C20  C29  single    1.543  0.020  1.543
 35Z  C20  C25  single    1.535  0.020  1.535
 35Z  C15  N19  aromatic  1.374  0.020  1.374
 35Z  C15  C13  single    1.445  0.020  1.445
 35Z  C12  C13  aromatic  1.395  0.020  1.395
 35Z  C12  C11  aromatic  1.378  0.020  1.378
 35Z  C29  C28  single    1.526  0.020  1.526
 35Z  C13  N14  aromatic  1.332  0.020  1.332
 35Z  C25  C26  single    1.524  0.020  1.524
 35Z  C28  N27  single    1.452  0.020  1.452
 35Z  C11  N10  aromatic  1.329  0.020  1.329
 35Z  C26  N27  single    1.452  0.020  1.452
 35Z  N27  C30  single    1.356  0.020  1.356
 35Z  N14  C9   aromatic  1.326  0.020  1.326
 35Z  N10  C9   aromatic  1.328  0.020  1.328
 35Z  C9   C7   single    1.481  0.020  1.481
 35Z  C30  C32  single    1.490  0.020  1.490
 35Z  C30  O31  double    1.225  0.020  1.225
 35Z  C32  C33  double    1.329  0.020  1.329
 35Z  C7   C6   aromatic  1.397  0.020  1.397
 35Z  C7   C8   aromatic  1.389  0.020  1.389
 35Z  C6   C5   aromatic  1.382  0.020  1.382
 35Z  C8   C3   aromatic  1.394  0.020  1.394
 35Z  C5   C4   aromatic  1.391  0.020  1.391
 35Z  C3   C4   aromatic  1.393  0.020  1.393
 35Z  C3   O2   single    1.346  0.020  1.346
 35Z  O2   C1   single    1.413  0.020  1.413
 35Z  C1   H1   single    0.970  0.020  1.090
 35Z  C1   H2   single    0.970  0.020  1.090
 35Z  C1   H3   single    0.970  0.020  1.090
 35Z  C4   H4   single    0.930  0.020  1.080
 35Z  C5   H5   single    0.930  0.020  1.080
 35Z  C6   H6   single    0.930  0.020  1.080
 35Z  C8   H7   single    0.930  0.020  1.080
 35Z  C11  H8   single    0.930  0.020  1.080
 35Z  C12  H9   single    0.930  0.020  1.080
 35Z  C16  H10  single    0.930  0.020  1.080
 35Z  C21  H11  single    0.970  0.020  1.090
 35Z  C21  H12  single    0.970  0.020  1.090
 35Z  N22  H13  single    0.890  0.020  1.040
 35Z  C32  H14  single    0.930  0.020  1.080
 35Z  C33  H16  single    0.930  0.020  1.080
 35Z  C33  H17  single    0.930  0.020  1.080
 35Z  N19  H19  single    0.860  0.020  1.020
 35Z  C25  H20  single    0.970  0.020  1.090
 35Z  C25  H21  single    0.970  0.020  1.090
 35Z  C26  H22  single    0.970  0.020  1.090
 35Z  C26  H23  single    0.970  0.020  1.090
 35Z  C28  H24  single    0.970  0.020  1.090
 35Z  C28  H25  single    0.970  0.020  1.090
 35Z  C29  H26  single    0.970  0.020  1.090
 35Z  C29  H27  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
 35Z  H3   C1   H2   108.73  3.000
 35Z  H3   C1   H1   108.76  3.000
 35Z  H2   C1   H1   108.71  3.000
 35Z  H3   C1   O2   111.99  3.000
 35Z  H2   C1   O2   112.01  3.000
 35Z  H1   C1   O2   106.53  3.000
 35Z  O2   C3   C8   115.85  3.000
 35Z  O2   C3   C4   124.53  3.000
 35Z  C8   C3   C4   119.62  3.000
 35Z  H4   C4   C5   119.08  3.000
 35Z  H4   C4   C3   121.66  3.000
 35Z  C5   C4   C3   119.26  3.000
 35Z  H5   C5   C6   119.70  3.000
 35Z  H5   C5   C4   118.93  3.000
 35Z  C6   C5   C4   121.37  3.000
 35Z  H6   C6   C7   120.32  3.000
 35Z  H6   C6   C5   120.27  3.000
 35Z  C7   C6   C5   119.41  3.000
 35Z  C9   C7   C8   119.82  3.000
 35Z  C8   C7   C6   119.60  3.000
 35Z  C9   C7   C6   120.58  3.000
 35Z  H7   C8   C7   120.01  3.000
 35Z  H7   C8   C3   119.25  3.000
 35Z  C7   C8   C3   120.74  3.000
 35Z  C9   N10  C11  116.72  3.000
 35Z  H8   C11  C12  120.44  3.000
 35Z  H8   C11  N10  116.63  3.000
 35Z  C12  C11  N10  122.94  3.000
 35Z  H9   C12  C13  122.41  3.000
 35Z  H9   C12  C11  121.32  3.000
 35Z  C13  C12  C11  116.27  3.000
 35Z  N19  C15  C13  120.44  3.000
 35Z  C13  C15  C16  131.73  3.000
 35Z  N19  C15  C16  107.83  3.000
 35Z  H10  C16  C17  127.06  3.000
 35Z  H10  C16  C15  126.42  3.000
 35Z  C17  C16  C15  106.52  3.000
 35Z  C23  C17  C18  121.84  3.000
 35Z  C18  C17  C16  107.85  3.000
 35Z  C23  C17  C16  130.15  3.000
 35Z  C20  C18  N19  128.04  3.000
 35Z  N19  C18  C17  107.66  3.000
 35Z  C20  C18  C17  124.14  3.000
 35Z  H12  C21  H11  106.80  3.000
 35Z  H12  C21  C20  108.27  3.000
 35Z  H11  C21  C20  111.04  3.000
 35Z  H12  C21  N22  110.46  3.000
 35Z  H11  C21  N22  107.33  3.000
 35Z  C20  C21  N22  112.77  3.000
 35Z  H13  N22  C23  116.52  3.000
 35Z  H13  N22  C21  116.89  3.000
 35Z  C23  N22  C21  123.05  3.000
 35Z  O24  C23  N22  123.22  3.000
 35Z  N22  C23  C17  113.17  3.000
 35Z  O24  C23  C17  123.56  3.000
 35Z  O31  C30  N27  122.19  3.000
 35Z  O31  C30  C32  120.46  3.000
 35Z  N27  C30  C32  117.31  3.000
 35Z  H14  C32  C33  119.26  3.000
 35Z  H14  C32  C30  119.78  3.000
 35Z  C33  C32  C30  120.93  3.000
 35Z  H17  C33  H16  116.92  3.000
 35Z  H17  C33  C32  122.13  3.000
 35Z  H16  C33  C32  120.95  3.000
 35Z  C3   O2   C1   118.55  3.000
 35Z  N14  C9   N10  124.98  3.000
 35Z  N10  C9   C7   117.76  3.000
 35Z  N14  C9   C7   117.26  3.000
 35Z  N14  C13  C15  116.55  3.000
 35Z  N14  C13  C12  120.74  3.000
 35Z  C15  C13  C12  122.70  3.000
 35Z  C13  N14  C9   118.35  3.000
 35Z  H19  N19  C18  126.86  3.000
 35Z  H19  N19  C15  123.00  3.000
 35Z  C18  N19  C15  110.14  3.000
 35Z  C29  C20  C25  109.47  3.000
 35Z  C25  C20  C21  109.75  3.000
 35Z  C29  C20  C21  111.84  3.000
 35Z  C25  C20  C18  112.25  3.000
 35Z  C29  C20  C18  108.76  3.000
 35Z  C21  C20  C18  104.72  3.000
 35Z  H21  C25  H20  106.75  3.000
 35Z  H21  C25  C26  107.83  3.000
 35Z  H20  C25  C26  109.80  3.000
 35Z  H21  C25  C20  110.19  3.000
 35Z  H20  C25  C20  110.14  3.000
 35Z  C26  C25  C20  111.96  3.000
 35Z  H23  C26  H22  106.93  3.000
 35Z  H23  C26  N27  109.86  3.000
 35Z  H22  C26  N27  108.08  3.000
 35Z  H23  C26  C25  110.21  3.000
 35Z  H22  C26  C25  110.90  3.000
 35Z  N27  C26  C25  110.76  3.000
 35Z  C28  N27  C26  112.25  3.000
 35Z  C26  N27  C30  119.70  3.000
 35Z  C28  N27  C30  124.81  3.000
 35Z  H25  C28  H24  106.33  3.000
 35Z  H25  C28  C29  111.04  3.000
 35Z  H24  C28  C29  108.95  3.000
 35Z  H25  C28  N27  108.64  3.000
 35Z  H24  C28  N27  111.27  3.000
 35Z  C29  C28  N27  110.56  3.000
 35Z  H27  C29  H26  106.85  3.000
 35Z  H27  C29  C28  109.27  3.000
 35Z  H26  C29  C28  108.47  3.000
 35Z  H27  C29  C20  110.14  3.000
 35Z  H26  C29  C20  109.14  3.000
 35Z  C28  C29  C20  112.79  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
 35Z  CONST_01  C9   C7   C8   C3    180.00   0.0  0
 35Z  CONST_02  C6   C7   C8   C3      0.00   0.0  0
 35Z  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 35Z  CONST_04  C7   C6   C5   C4      0.00   0.0  0
 35Z  CONST_05  C7   C8   C3   C4      0.00   0.0  0
 35Z  CONST_06  C9   C7   C6   C5    180.00   0.0  0
 35Z  CONST_07  C8   C7   C6   C5      0.00   0.0  0
 35Z  CONST_08  C8   C3   C4   C5      0.00   0.0  0
 35Z  CONST_09  N14  C9   C7   C6      0.00   0.0  0
 35Z  CONST_10  N10  C9   C7   C6    180.00   0.0  0
 35Z  CONST_11  C13  N14  C9   C7    180.00   0.0  0
 35Z  CONST_12  C11  N10  C9   C7    180.00   0.0  0
 35Z  CONST_13  N14  C9   C7   C8    180.00   0.0  0
 35Z  CONST_14  N10  C9   C7   C8      0.00   0.0  0
 35Z  CONST_15  C13  C12  C11  N10     0.00   0.0  0
 35Z  CONST_16  C13  N14  C9   N10     0.00   0.0  0
 35Z  CONST_17  C15  C13  C12  C11   180.00   0.0  0
 35Z  CONST_18  N14  C13  C12  C11     0.00   0.0  0
 35Z  CONST_19  N14  C9   N10  C11     0.00   0.0  0
 35Z  CONST_20  C16  C15  C13  C12     0.00   0.0  0
 35Z  CONST_21  N19  C15  C13  C12   180.00   0.0  0
 35Z  CONST_22  C9   N14  C13  C12     0.00   0.0  0
 35Z  CONST_23  C9   N10  C11  C12     0.00   0.0  0
 35Z  CONST_24  C18  C17  C16  C15     0.00   0.0  0
 35Z  CONST_25  C17  C18  N19  C15     0.00   0.0  0
 35Z  CONST_26  C9   N14  C13  C15   180.00   0.0  0
 35Z  CONST_27  N19  C18  C17  C16     0.00   0.0  0
 35Z  CONST_28  C18  N19  C15  C16     0.00   0.0  0
 35Z  CONST_29  N14  C13  C15  C16   180.00   0.0  0
 35Z  CONST_30  N19  C15  C16  C17     0.00   0.0  0
 35Z  CONST_31  C13  C15  C16  C17   180.00   0.0  0
 35Z  CONST_32  C13  C15  N19  C18   180.00   0.0  0
 35Z  CONST_33  N19  C15  C13  N14     0.00   0.0  0
 35Z  CONST_34  C20  C18  N19  C15   180.00   0.0  0
 35Z  CONST_35  C20  C18  C17  C16   180.00   0.0  0
 35Z  CONST_36  C20  C18  C17  C23     0.00   0.0  0
 35Z  CONST_38  O2   C3   C4   C5    180.00   0.0  0
 35Z  CONST_39  O2   C3   C8   C7    180.00   0.0  0
 35Z  CONST_41  H5   C5   C4   C3    180.00   0.0  0
 35Z  CONST_42  H6   C6   C5   C4    180.00   0.0  0
 35Z  CONST_43  H7   C8   C3   C4    180.00   0.0  0
 35Z  CONST_44  H7   C8   C7   C6    180.00   0.0  0
 35Z  CONST_45  H4   C4   C5   C6    180.00   0.0  0
 35Z  CONST_46  H5   C5   C6   C7    180.00   0.0  0
 35Z  CONST_47  H6   C6   C7   C8    180.00   0.0  0
 35Z  CONST_48  H4   C4   C3   C8    180.00   0.0  0
 35Z  CONST_49  H9   C12  C11  N10   180.00   0.0  0
 35Z  CONST_50  H9   C12  C13  C15     0.00   0.0  0
 35Z  CONST_51  H19  N19  C15  C16   180.00   0.0  0
 35Z  CONST_52  H19  N19  C18  C17   180.00   0.0  0
 35Z  CONST_53  H10  C16  C17  C18   180.00   0.0  0
 35Z  CONST_54  H10  C16  C17  C23     0.00   0.0  0
 35Z  CONST_55  H8   C11  N10  C9    180.00   0.0  0
 35Z  CONST_56  H6   C6   C7   C9      0.00   0.0  0
 35Z  CONST_57  H7   C8   C7   C9      0.00   0.0  0
 35Z  CONST_58  H10  C16  C15  C13     0.00   0.0  0
 35Z  CONST_59  H19  N19  C15  C13     0.00   0.0  0
 35Z  CONST_60  H8   C11  C12  C13   180.00   0.0  0
 35Z  CONST_61  H9   C12  C13  N14   180.00   0.0  0
 35Z  CONST_62  H10  C16  C15  N19   180.00   0.0  0
 35Z  CONST_63  H19  N19  C18  C20     0.00   0.0  0
 35Z  CONST_64  H13  N22  C23  C17   180.00   0.0  0
 35Z  CONST_66  C26  N27  C30  C32   180.00   0.0  0
 35Z  CONST_67  O31  C30  N27  C26     0.00   0.0  0
 35Z  CONST_69  H13  N22  C23  O24     0.00   0.0  0
 35Z  Var_01    N22  C23  C17  C16   178.09  30.0  1
 35Z  Var_02    C21  C20  C18  C17    27.56  30.0  1
 35Z  Var_03    C29  C20  C18  C17   -92.15  30.0  1
 35Z  Var_04    C25  C20  C18  C17   146.57  30.0  1
 35Z  Var_05    N22  C23  C17  C18    -7.16  30.0  1
 35Z  Var_06    N22  C21  C20  C18   -48.13  30.0  1
 35Z  Var_07    C28  C29  C20  C18  -172.50  30.0  3
 35Z  Var_08    C26  C25  C20  C18   171.03  30.0  3
 35Z  Var_09    N19  C18  C20  C21  -157.77  30.0  1
 35Z  Var_10    C28  C29  C20  C21    72.33  30.0  3
 35Z  Var_11    C26  C25  C20  C21   -72.96  30.0  3
 35Z  Var_12    C29  C20  C21  N22    69.49  30.0  1
 35Z  Var_13    C25  C20  C21  N22  -168.82  30.0  1
 35Z  Var_14    C20  C21  N22  C23    49.16  30.0  1
 35Z  Var_15    C29  C20  C18  N19    82.52  30.0  1
 35Z  Var_16    C25  C20  C18  N19   -38.76  30.0  1
 35Z  Var_17    N27  C28  C29  C20    54.16  30.0  1
 35Z  Var_18    N27  C26  C25  C20   -56.10  30.0  1
 35Z  Var_19    C28  C29  C20  C25   -49.53  30.0  3
 35Z  Var_20    C28  N27  C26  C25    60.78  30.0  1
 35Z  Var_21    C29  C20  C25  C26    50.15  30.0  3
 35Z  Var_22    C29  C28  N27  C26   -59.53  30.0  1
 35Z  Var_23    O24  C23  C17  C16    -4.46  30.0  1
 35Z  Var_24    O24  C23  C17  C18   170.29  30.0  1
 35Z  Var_25    C29  C28  N27  C30    99.93  30.0  1
 35Z  Var_26    C25  C26  N27  C30   -99.86  30.0  1
 35Z  Var_27    H11  C21  C20  C18  -168.64  30.0  1
 35Z  Var_28    H12  C21  C20  C18    74.41  30.0  1
 35Z  Var_29    H26  C29  C20  C18   -51.87  30.0  3
 35Z  Var_30    H27  C29  C20  C18    65.13  30.0  3
 35Z  Var_31    H20  C25  C20  C18   -66.49  30.0  3
 35Z  Var_32    H21  C25  C20  C18    51.02  30.0  3
 35Z  Var_33    H26  C29  C20  C21  -167.04  30.0  3
 35Z  Var_34    H27  C29  C20  C21   -50.04  30.0  3
 35Z  Var_35    H20  C25  C20  C21    49.52  30.0  3
 35Z  Var_36    H21  C25  C20  C21   167.04  30.0  3
 35Z  Var_37    H11  C21  N22  C23   171.77  30.0  1
 35Z  Var_38    H12  C21  N22  C23   -72.15  30.0  1
 35Z  Var_39    H13  N22  C21  C20  -152.82  30.0  1
 35Z  Var_40    H24  C28  C29  C20   176.73  30.0  1
 35Z  Var_41    H25  C28  C29  C20   -66.50  30.0  1
 35Z  Var_42    H22  C26  C25  C20    63.90  30.0  1
 35Z  Var_43    H23  C26  C25  C20  -177.88  30.0  1
 35Z  Var_44    H11  C21  C20  C25    70.67  30.0  1
 35Z  Var_45    H12  C21  C20  C25   -46.27  30.0  1
 35Z  Var_46    H26  C29  C20  C25    71.10  30.0  3
 35Z  Var_47    H27  C29  C20  C25  -171.90  30.0  3
 35Z  Var_48    H24  C28  N27  C26   179.27  30.0  1
 35Z  Var_49    H25  C28  N27  C26    62.55  30.0  1
 35Z  Var_50    H26  C29  C28  N27   -66.85  30.0  1
 35Z  Var_51    H27  C29  C28  N27   177.01  30.0  1
 35Z  Var_52    H20  C25  C26  N27  -178.77  30.0  1
 35Z  Var_53    H21  C25  C26  N27    65.27  30.0  1
 35Z  Var_54    H22  C26  N27  C28   -60.90  30.0  1
 35Z  Var_55    H23  C26  N27  C28  -177.24  30.0  1
 35Z  Var_56    H11  C21  C20  C29   -51.02  30.0  1
 35Z  Var_57    H12  C21  C20  C29  -167.97  30.0  1
 35Z  Var_58    H20  C25  C20  C29   172.63  30.0  3
 35Z  Var_59    H21  C25  C20  C29   -69.85  30.0  3
 35Z  Var_60    C8   C3   O2   C1    179.55  30.0  2
 35Z  Var_61    C4   C3   O2   C1     -0.54  30.0  2
 35Z  Var_62    H24  C28  N27  C30   -21.27  30.0  1
 35Z  Var_63    H25  C28  N27  C30  -137.99  30.0  1
 35Z  Var_64    H22  C26  N27  C30   138.47  30.0  1
 35Z  Var_65    H23  C26  N27  C30    22.13  30.0  1
 35Z  Var_66    N27  C30  C32  C33  -160.51  30.0  2
 35Z  Var_67    H1   C1   O2   C3   -179.61  30.0  3
 35Z  Var_68    H2   C1   O2   C3    -60.87  30.0  3
 35Z  Var_69    H3   C1   O2   C3     61.60  30.0  3
 35Z  Var_70    H14  C32  C30  N27    21.35  30.0  2
 35Z  Var_71    O31  C30  C32  C33    21.76  30.0  2
 35Z  Var_72    H16  C33  C32  C30  -178.54   0.0  2
 35Z  Var_73    H17  C33  C32  C30     1.90   0.0  2
 35Z  Var_74    H14  C32  C30  O31  -156.39  30.0  2
 35Z  Var_75    H16  C33  C32  H14    -0.39   0.0  2
 35Z  Var_76    H17  C33  C32  H14  -179.94   0.0  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
 35Z  plan-1  C3   0.020
 35Z  plan-1  C4   0.020
 35Z  plan-1  C5   0.020
 35Z  plan-1  C6   0.020
 35Z  plan-1  C7   0.020
 35Z  plan-1  C8   0.020
 35Z  plan-1  O2   0.020
 35Z  plan-1  C9   0.020
 35Z  plan-1  H4   0.020
 35Z  plan-1  H5   0.020
 35Z  plan-1  H6   0.020
 35Z  plan-1  H7   0.020
 35Z  plan-2  C30  0.020
 35Z  plan-2  C32  0.020
 35Z  plan-2  C33  0.020
 35Z  plan-2  H14  0.020
 35Z  plan-2  H16  0.020
 35Z  plan-2  H17  0.020
 35Z  plan-3  C7   0.020
 35Z  plan-3  N10  0.020
 35Z  plan-3  C11  0.020
 35Z  plan-3  C12  0.020
 35Z  plan-3  C15  0.020
 35Z  plan-3  C9   0.020
 35Z  plan-3  C13  0.020
 35Z  plan-3  N14  0.020
 35Z  plan-3  H8   0.020
 35Z  plan-3  H9   0.020
 35Z  plan-4  C15  0.020
 35Z  plan-4  C16  0.020
 35Z  plan-4  C17  0.020
 35Z  plan-4  C18  0.020
 35Z  plan-4  C23  0.020
 35Z  plan-4  C13  0.020
 35Z  plan-4  N19  0.020
 35Z  plan-4  C20  0.020
 35Z  plan-4  H10  0.020
 35Z  plan-4  H19  0.020
 35Z  plan-5  C30  0.020
 35Z  plan-5  C32  0.020
 35Z  plan-5  C26  0.020
 35Z  plan-5  N27  0.020
 35Z  plan-5  C28  0.020
 35Z  plan-5  O31  0.020
 35Z  plan-6  C17  0.020
 35Z  plan-6  C21  0.020
 35Z  plan-6  N22  0.020
 35Z  plan-6  C23  0.020
 35Z  plan-6  O24  0.020
 35Z  plan-6  H13  0.020

