# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 14 08:23:39 2022
#   Inital geometry file: a 142 line input string
#   Ligand name: 2-butyl-6-hydroxy-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC1=Nc2ccc(O)cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
#
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
 061  061  "2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-QUINAZOLIN-4-ONE"  ligand  58  34  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_061
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
 061  N1    N  N     0  -0.316  -2.5771   0.0561  -3.2514
 061  N2    N  N     0  -0.150  -3.7077  -0.6195  -3.0601
 061  N3    N  N     0  -0.078  -3.9192  -1.4466  -4.0078
 061  N4    N  NR15  0  -0.462  -2.9069  -1.3160  -4.8450
 061  C5    C  CR5   0   0.385  -2.0696  -0.3861  -4.3790
 061  C6    C  CR6   0   0.025  -0.8513   0.0661  -5.0510
 061  C7    C  CR6   0   0.112   0.3625   0.1635  -4.3584
 061  C8    C  CR16  0  -0.296   1.4664   0.6847  -5.0297
 061  C9    C  CR16  0  -0.232   1.3807   1.0800  -6.3560
 061  C10   C  CR16  0  -0.254   0.1806   0.9565  -7.0413
 061  C11   C  CR16  0  -0.259  -0.9323   0.4545  -6.3867
 061  C12   C  CR6   0   0.035   0.5173  -0.3098  -2.9664
 061  C13   C  CR16  0  -0.278   1.0197   0.5355  -1.9811
 061  C14   C  CR16  0  -0.286   1.2009   0.0815  -0.6835
 061  C15   C  CR6   0   0.142   0.8893  -1.2298  -0.3400
 061  C16   C  CR16  0  -0.293   0.3864  -2.0728  -1.3238
 061  C17   C  CR16  0  -0.276   0.2056  -1.6228  -2.6209
 061  C18   C  CH2   0  -0.413   1.1375  -1.7594   1.0480
 061  N19   N  NR6   0  -0.570   0.6557  -0.8621   2.0961
 061  C20   C  CR6   0   0.509   1.5069  -0.1288   2.9025
 061  C21   C  CH2   0  -0.572   2.9886  -0.2730   2.6948
 061  C22   C  CH2   0  -0.399   3.8321   0.6483   3.5635
 061  C23   C  CH2   0  -0.424   5.3200   0.4656   3.2866
 061  C24   C  CH3   0  -0.664   6.1876   1.3778   4.1421
 061  N25   N  N     0  -0.476   1.0851   0.6604   3.8213
 061  C26   C  CR66  0   0.222  -0.2642   0.7935   4.0270
 061  C27   C  CR16  0  -0.300  -0.7267   1.6522   5.0329
 061  C28   C  CR16  0  -0.363  -2.0752   1.8002   5.2600
 061  C29   C  CR6   0   0.367  -3.0129   1.0954   4.4876
 061  O30   O  OH1   0  -0.630  -4.3389   1.2177   4.6846
 061  C31   C  CR16  0  -0.385  -2.5740   0.2451   3.4906
 061  C32   C  CR66  0  -0.077  -1.2049   0.0972   3.2657
 061  C33   C  CR6   0   0.586  -0.7243  -0.8002   2.2251
 061  O34   O  OC    0  -0.449  -1.4469  -1.4671   1.5067
 061  HN4   H  HNR5  0   0.451  -2.8421  -1.8888  -5.6755
 061  H8    H  HCR6  0   0.264   2.4129   0.7570  -4.5088
 061  H9    H  HCR6  0   0.269   2.2553   1.4750  -6.8554
 061  H10   H  HCR6  0   0.269   0.1052   1.2585  -8.0770
 061  H11   H  HCR6  0   0.272  -1.8774   0.3918  -6.9115
 061  H13   H  HCR6  0   0.256   1.2632   1.5623  -2.2246
 061  H14   H  HCR6  0   0.250   1.5831   0.7715   0.0598
 061  H16   H  HCR6  0   0.253   0.1341  -3.0969  -1.0773
 061  H17   H  HCR6  0   0.253  -0.1713  -2.3065  -3.3722
 061  H181  H  HCH2  0   0.306   2.1998  -1.9328   1.1923
 061  H182  H  HCH2  0   0.293   0.6548  -2.7278   1.1740
 061  H211  H  HCH2  0   0.262   3.2321  -0.0924   1.6429
 061  H212  H  HCH2  0   0.275   3.2751  -1.3124   2.8902
 061  H221  H  HCH2  0   0.224   3.6287   0.4529   4.6186
 061  H222  H  HCH2  0   0.222   3.5496   1.6880   3.3817
 061  H231  H  HCH2  0   0.216   5.5204   0.6576   2.2282
 061  H232  H  HCH2  0   0.215   5.5995  -0.5774   3.4643
 061  H241  H  HCH3  0   0.228   7.2480   1.2260   3.9378
 061  H242  H  HCH3  0   0.218   5.9628   2.4289   3.9524
 061  H243  H  HCH3  0   0.218   6.0273   1.1934   5.2059
 061  H27   H  HCR6  0   0.269  -0.0092   2.1983   5.6312
 061  H28   H  HCR6  0   0.283  -2.4149   2.4667   6.0450
 061  HOU   H  HOH1  0   0.478  -4.5196   1.8325   5.4042
 061  H31   H  HCR6  0   0.270  -3.2871  -0.3040   2.8893

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
 061  N1   N2    aromatic  1.331  0.020  1.356
 061  N1   C5    aromatic  1.313  0.020  1.343
 061  N2   N3    aromatic  1.276  0.020  1.337
 061  N3   N4    aromatic  1.320  0.020  1.356
 061  N4   C5    aromatic  1.335  0.020  1.344
 061  N4   HN4   single    0.860  0.020  1.020
 061  C5   C6    single    1.463  0.020  1.389
 061  C6   C7    aromatic  1.401  0.020  1.386
 061  C6   C11   aromatic  1.393  0.020  1.386
 061  C7   C8    aromatic  1.393  0.020  1.386
 061  C7   C12   single    1.478  0.020  1.388
 061  C8   C9    aromatic  1.387  0.020  1.386
 061  C8   H8    single    0.930  0.020  1.080
 061  C9   C10   aromatic  1.387  0.020  1.386
 061  C9   H9    single    0.930  0.020  1.080
 061  C10  C11   aromatic  1.385  0.020  1.385
 061  C10  H10   single    0.930  0.020  1.080
 061  C11  H11   single    0.930  0.020  1.080
 061  C12  C13   aromatic  1.392  0.020  1.386
 061  C12  C17   aromatic  1.393  0.020  1.386
 061  C13  C14   aromatic  1.387  0.020  1.386
 061  C13  H13   single    0.930  0.020  1.080
 061  C14  C15   aromatic  1.391  0.020  1.386
 061  C14  H14   single    0.930  0.020  1.080
 061  C15  C16   aromatic  1.390  0.020  1.386
 061  C15  C18   single    1.506  0.020  1.531
 061  C16  C17   aromatic  1.385  0.020  1.386
 061  C16  H16   single    0.930  0.020  1.080
 061  C17  H17   single    0.930  0.020  1.080
 061  C18  N19   single    1.461  0.020  1.456
 061  C18  H181  single    0.970  0.020  1.090
 061  C18  H182  single    0.970  0.020  1.090
 061  N19  C20   aromatic  1.383  0.020  1.361
 061  N19  C33   aromatic  1.387  0.020  1.328
 061  C20  C21   single    1.503  0.020  1.530
 061  C20  N25   aromatic  1.283  0.020  1.357
 061  C21  C22   single    1.521  0.020  1.529
 061  C21  H211  single    0.970  0.020  1.090
 061  C21  H212  single    0.970  0.020  1.090
 061  C22  C23   single    1.524  0.020  1.528
 061  C22  H221  single    0.970  0.020  1.090
 061  C22  H222  single    0.970  0.020  1.090
 061  C23  C24   single    1.522  0.020  1.527
 061  C23  H231  single    0.970  0.020  1.090
 061  C23  H232  single    0.970  0.020  1.090
 061  C24  H241  single    0.970  0.020  1.090
 061  C24  H242  single    0.970  0.020  1.090
 061  C24  H243  single    0.970  0.020  1.090
 061  N25  C26   aromatic  1.371  0.020  1.344
 061  C26  C27   aromatic  1.401  0.020  1.415
 061  C26  C32   aromatic  1.396  0.020  1.351
 061  C27  C28   aromatic  1.375  0.020  1.384
 061  C27  H27   single    0.930  0.020  1.080
 061  C28  C29   aromatic  1.405  0.020  1.381
 061  C28  H28   single    0.930  0.020  1.080
 061  C29  O30   single    1.346  0.020  1.401
 061  C29  C31   aromatic  1.382  0.020  1.384
 061  O30  HOU   single    0.850  0.020  0.980
 061  C31  C32   aromatic  1.395  0.020  1.414
 061  C31  H31   single    0.930  0.020  1.080
 061  C32  C33   aromatic  1.456  0.020  1.377
 061  C33  O34   double    1.218  0.020  1.184

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
 061  C5    N1   N2    106.31  3.000
 061  N3    N2   N1    111.30  3.000
 061  N4    N3   N2    106.25  3.000
 061  HN4   N4   C5    129.87  3.000
 061  HN4   N4   N3    120.94  3.000
 061  C5    N4   N3    109.17  3.000
 061  C6    C5   N4    125.25  3.000
 061  C6    C5   N1    127.75  3.000
 061  N4    C5   N1    106.97  3.000
 061  C11   C6   C7    120.33  3.000
 061  C11   C6   C5    118.56  3.000
 061  C7    C6   C5    121.06  3.000
 061  C12   C7   C8    119.37  3.000
 061  C12   C7   C6    122.27  3.000
 061  C8    C7   C6    118.32  3.000
 061  H8    C8   C9    119.68  3.000
 061  H8    C8   C7    119.07  3.000
 061  C9    C8   C7    121.24  3.000
 061  H9    C9   C10   120.25  3.000
 061  H9    C9   C8    119.71  3.000
 061  C10   C9   C8    120.04  3.000
 061  H10   C10  C11   119.85  3.000
 061  H10   C10  C9    120.56  3.000
 061  C11   C10  C9    119.59  3.000
 061  H11   C11  C10   119.55  3.000
 061  H11   C11  C6    119.95  3.000
 061  C10   C11  C6    120.48  3.000
 061  C17   C12  C13   118.52  3.000
 061  C17   C12  C7    120.79  3.000
 061  C13   C12  C7    120.65  3.000
 061  H13   C13  C14   119.44  3.000
 061  H13   C13  C12   119.85  3.000
 061  C14   C13  C12   120.71  3.000
 061  H14   C14  C15   120.65  3.000
 061  H14   C14  C13   118.65  3.000
 061  C15   C14  C13   120.69  3.000
 061  C18   C15  C16   119.91  3.000
 061  C18   C15  C14   121.47  3.000
 061  C16   C15  C14   118.57  3.000
 061  H16   C16  C17   119.35  3.000
 061  H16   C16  C15   119.78  3.000
 061  C17   C16  C15   120.87  3.000
 061  H17   C17  C16   119.33  3.000
 061  H17   C17  C12   120.04  3.000
 061  C16   C17  C12   120.63  3.000
 061  H182  C18  H181  106.03  3.000
 061  H182  C18  N19   108.47  3.000
 061  H181  C18  N19   108.98  3.000
 061  H182  C18  C15   110.25  3.000
 061  H181  C18  C15   109.86  3.000
 061  N19   C18  C15   113.00  3.000
 061  C33   N19  C20   122.30  3.000
 061  C33   N19  C18   114.96  3.000
 061  C20   N19  C18   122.74  3.000
 061  N25   C20  C21   118.83  3.000
 061  N25   C20  N19   122.79  3.000
 061  C21   C20  N19   118.38  3.000
 061  H212  C21  H211  105.64  3.000
 061  H212  C21  C22   109.13  3.000
 061  H211  C21  C22   108.99  3.000
 061  H212  C21  C20   108.91  3.000
 061  H211  C21  C20   109.64  3.000
 061  C22   C21  C20   114.17  3.000
 061  H222  C22  H221  106.43  3.000
 061  H222  C22  C23   109.64  3.000
 061  H221  C22  C23   109.62  3.000
 061  H222  C22  C21   109.75  3.000
 061  H221  C22  C21   109.88  3.000
 061  C23   C22  C21   111.39  3.000
 061  H232  C23  H231  106.12  3.000
 061  H232  C23  C24   109.53  3.000
 061  H231  C23  C24   109.51  3.000
 061  H232  C23  C22   109.51  3.000
 061  H231  C23  C22   109.48  3.000
 061  C24   C23  C22   112.49  3.000
 061  H243  C24  H242  107.57  3.000
 061  H243  C24  H241  107.57  3.000
 061  H242  C24  H241  107.56  3.000
 061  H243  C24  C23   111.27  3.000
 061  H242  C24  C23   111.23  3.000
 061  H241  C24  C23   111.44  3.000
 061  C26   N25  C20   119.39  3.000
 061  C32   C26  C27   118.34  3.000
 061  C32   C26  N25   122.19  3.000
 061  C27   C26  N25   119.47  3.000
 061  H27   C27  C28   120.30  3.000
 061  H27   C27  C26   119.16  3.000
 061  C28   C27  C26   120.54  3.000
 061  H28   C28  C29   119.83  3.000
 061  H28   C28  C27   119.52  3.000
 061  C29   C28  C27   120.65  3.000
 061  C31   C29  O30   118.32  3.000
 061  C31   C29  C28   119.57  3.000
 061  O30   C29  C28   122.11  3.000
 061  HOU   O30  C29   110.61  3.000
 061  H31   C31  C32   120.21  3.000
 061  H31   C31  C29   120.25  3.000
 061  C32   C31  C29   119.55  3.000
 061  C33   C32  C31   120.29  3.000
 061  C33   C32  C26   118.35  3.000
 061  C31   C32  C26   121.36  3.000
 061  O34   C33  C32   124.29  3.000
 061  O34   C33  N19   120.72  3.000
 061  C32   C33  N19   114.98  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
 061  CONST_01  N4    N3   N2   N1      0.00   0.0  0
 061  CONST_02  N3    N4   C5   N1      0.00   0.0  0
 061  CONST_05  N4    C5   N1   N2      0.00   0.0  0
 061  CONST_06  C6    C5   N1   N2    180.00   0.0  0
 061  CONST_07  C5    N4   N3   N2      0.00   0.0  0
 061  CONST_08  C5    N1   N2   N3      0.00   0.0  0
 061  CONST_09  C6    C5   N4   N3    180.00   0.0  0
 061  CONST_12  C8    C7   C6   C5    180.00   0.0  0
 061  CONST_13  C12   C7   C6   C5      0.00   0.0  0
 061  CONST_14  C10   C11  C6   C5    180.00   0.0  0
 061  CONST_15  C9    C8   C7   C6      0.00   0.0  0
 061  CONST_18  C9    C10  C11  C6      0.00   0.0  0
 061  CONST_19  C10   C11  C6   C7      0.00   0.0  0
 061  CONST_20  C10   C9   C8   C7      0.00   0.0  0
 061  CONST_21  C14   C13  C12  C7    180.00   0.0  0
 061  CONST_22  C16   C17  C12  C7    180.00   0.0  0
 061  CONST_23  C11   C6   C7   C8      0.00   0.0  0
 061  CONST_26  C11   C10  C9   C8      0.00   0.0  0
 061  CONST_27  C12   C7   C8   C9    180.00   0.0  0
 061  CONST_28  C12   C7   C6   C11   180.00   0.0  0
 061  CONST_29  C15   C14  C13  C12     0.00   0.0  0
 061  CONST_30  C15   C16  C17  C12     0.00   0.0  0
 061  CONST_31  C16   C17  C12  C13     0.00   0.0  0
 061  CONST_32  C16   C15  C14  C13     0.00   0.0  0
 061  CONST_33  C17   C12  C13  C14     0.00   0.0  0
 061  CONST_34  C17   C16  C15  C14     0.00   0.0  0
 061  CONST_35  C26   N25  C20  N19     0.00   0.0  0
 061  CONST_36  C26   C32  C33  N19     0.00   0.0  0
 061  CONST_37  C31   C32  C33  N19   180.00   0.0  0
 061  CONST_38  C32   C33  N19  C20     0.00   0.0  0
 061  CONST_39  C27   C26  N25  C20   180.00   0.0  0
 061  CONST_40  C32   C26  N25  C20     0.00   0.0  0
 061  CONST_41  C33   N19  C20  N25     0.00   0.0  0
 061  CONST_42  C28   C27  C26  N25   180.00   0.0  0
 061  CONST_43  C31   C32  C26  N25   180.00   0.0  0
 061  CONST_44  C33   C32  C26  N25     0.00   0.0  0
 061  CONST_45  C29   C28  C27  C26     0.00   0.0  0
 061  CONST_46  C29   C31  C32  C26     0.00   0.0  0
 061  CONST_47  C31   C32  C26  C27     0.00   0.0  0
 061  CONST_48  C33   C32  C26  C27   180.00   0.0  0
 061  CONST_49  C31   C29  C28  C27     0.00   0.0  0
 061  CONST_50  C32   C26  C27  C28     0.00   0.0  0
 061  CONST_51  C32   C31  C29  C28     0.00   0.0  0
 061  CONST_52  C33   C32  C31  C29   180.00   0.0  0
 061  CONST_53  C18   C15  C14  C13   180.00   0.0  0
 061  CONST_54  C18   C15  C16  C17   180.00   0.0  0
 061  CONST_55  N25   C20  N19  C18   180.00   0.0  0
 061  CONST_56  C32   C33  N19  C18   180.00   0.0  0
 061  CONST_57  O34   C33  N19  C20   180.00   0.0  0
 061  CONST_58  C33   N19  C20  C21   180.00   0.0  0
 061  CONST_59  C26   N25  C20  C21   180.00   0.0  0
 061  CONST_60  O34   C33  C32  C26   180.00   0.0  0
 061  CONST_61  O30   C29  C28  C27   180.00   0.0  0
 061  CONST_62  C32   C31  C29  O30   180.00   0.0  0
 061  CONST_63  O34   C33  C32  C31     0.00   0.0  0
 061  CONST_64  HN4   N4   C5   N1    180.00   0.0  0
 061  CONST_65  HN4   N4   N3   N2    180.00   0.0  0
 061  CONST_66  H11   C11  C6   C5      0.00   0.0  0
 061  CONST_67  HN4   N4   C5   C6      0.00   0.0  0
 061  CONST_68  H8    C8   C7   C6    180.00   0.0  0
 061  CONST_69  H10   C10  C11  C6    180.00   0.0  0
 061  CONST_70  H11   C11  C6   C7    180.00   0.0  0
 061  CONST_71  H9    C9   C8   C7    180.00   0.0  0
 061  CONST_72  H13   C13  C12  C7      0.00   0.0  0
 061  CONST_73  H17   C17  C12  C7      0.00   0.0  0
 061  CONST_74  H10   C10  C9   C8    180.00   0.0  0
 061  CONST_75  H11   C11  C10  C9    180.00   0.0  0
 061  CONST_76  H8    C8   C9   C10   180.00   0.0  0
 061  CONST_77  H9    C9   C10  C11   180.00   0.0  0
 061  CONST_78  H8    C8   C7   C12     0.00   0.0  0
 061  CONST_79  H14   C14  C13  C12   180.00   0.0  0
 061  CONST_80  H16   C16  C17  C12   180.00   0.0  0
 061  CONST_81  H17   C17  C12  C13   180.00   0.0  0
 061  CONST_82  H16   C16  C15  C14   180.00   0.0  0
 061  CONST_83  H13   C13  C14  C15   180.00   0.0  0
 061  CONST_84  H17   C17  C16  C15   180.00   0.0  0
 061  CONST_85  H14   C14  C15  C16   180.00   0.0  0
 061  CONST_86  H13   C13  C12  C17   180.00   0.0  0
 061  CONST_87  H27   C27  C26  N25     0.00   0.0  0
 061  CONST_88  H28   C28  C27  C26   180.00   0.0  0
 061  CONST_89  H31   C31  C32  C26   180.00   0.0  0
 061  CONST_90  H31   C31  C29  C28   180.00   0.0  0
 061  CONST_91  H27   C27  C28  C29   180.00   0.0  0
 061  CONST_92  H28   C28  C29  C31   180.00   0.0  0
 061  CONST_93  H27   C27  C26  C32   180.00   0.0  0
 061  CONST_94  H31   C31  C32  C33     0.00   0.0  0
 061  CONST_95  O34   C33  N19  C18     0.00   0.0  0
 061  Var_01    N19   C18  C15  C14    47.35  30.0  2
 061  Var_02    C20   N19  C18  C15  -108.13  30.0  2
 061  Var_03    C33   N19  C18  C15    71.93  30.0  2
 061  Var_04    N19   C18  C15  C16  -135.18  30.0  2
 061  Var_05    C21   C20  N19  C18    -0.50  30.0  1
 061  Var_06    C22   C21  C20  N19   175.88  30.0  2
 061  Var_07    N25   C20  C21  C22    -4.50  30.0  1
 061  Var_08    H181  C18  C15  C14   -74.59  30.0  2
 061  Var_09    H182  C18  C15  C14   168.91  30.0  2
 061  Var_10    H181  C18  C15  C16   102.88  30.0  2
 061  Var_11    H182  C18  C15  C16   -13.62  30.0  2
 061  Var_12    H211  C21  C20  N19    53.26  30.0  2
 061  Var_13    H212  C21  C20  N19   -61.89  30.0  2
 061  Var_14    H181  C18  N19  C20    14.31  30.0  3
 061  Var_15    H182  C18  N19  C20   129.31  30.0  3
 061  Var_16    H211  C21  C20  N25  -127.12  30.0  2
 061  Var_17    H212  C21  C20  N25   117.73  30.0  2
 061  Var_18    H181  C18  N19  C33  -165.63  30.0  3
 061  Var_19    H182  C18  N19  C33   -50.63  30.0  3
 061  Var_20    C23   C22  C21  C20  -179.10  30.0  3
 061  Var_21    H221  C22  C21  C20    59.22  30.0  3
 061  Var_22    H222  C22  C21  C20   -57.49  30.0  3
 061  Var_23    C24   C23  C22  C21   179.92  30.0  3
 061  Var_24    H231  C23  C22  C21    57.93  30.0  3
 061  Var_25    H232  C23  C22  C21   -58.03  30.0  3
 061  Var_26    H241  C24  C23  C22   179.42  30.0  3
 061  Var_27    H242  C24  C23  C22   -60.56  30.0  3
 061  Var_28    H243  C24  C23  C22    59.35  30.0  3
 061  Var_29    H211  C21  C22  C23   -56.13  30.0  2
 061  Var_30    H212  C21  C22  C23    58.77  30.0  2
 061  Var_31    H221  C22  C23  C24   -58.25  30.0  1
 061  Var_32    H222  C22  C23  C24    58.25  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
 061  plan-1  N1   0.020
 061  plan-1  N2   0.020
 061  plan-1  N3   0.020
 061  plan-1  N4   0.020
 061  plan-1  C5   0.020
 061  plan-1  C6   0.020
 061  plan-1  HN4  0.020
 061  plan-2  C5   0.020
 061  plan-2  C6   0.020
 061  plan-2  C7   0.020
 061  plan-2  C8   0.020
 061  plan-2  C9   0.020
 061  plan-2  C10  0.020
 061  plan-2  C11  0.020
 061  plan-2  C12  0.020
 061  plan-2  H8   0.020
 061  plan-2  H9   0.020
 061  plan-2  H10  0.020
 061  plan-2  H11  0.020
 061  plan-3  N25  0.020
 061  plan-3  C26  0.020
 061  plan-3  C27  0.020
 061  plan-3  C28  0.020
 061  plan-3  C29  0.020
 061  plan-3  O30  0.020
 061  plan-3  C31  0.020
 061  plan-3  C32  0.020
 061  plan-3  C33  0.020
 061  plan-3  H27  0.020
 061  plan-3  H28  0.020
 061  plan-3  H31  0.020
 061  plan-4  C7   0.020
 061  plan-4  C12  0.020
 061  plan-4  C13  0.020
 061  plan-4  C14  0.020
 061  plan-4  C15  0.020
 061  plan-4  C16  0.020
 061  plan-4  C17  0.020
 061  plan-4  C18  0.020
 061  plan-4  H13  0.020
 061  plan-4  H14  0.020
 061  plan-4  H16  0.020
 061  plan-4  H17  0.020
 061  plan-5  C18  0.020
 061  plan-5  N19  0.020
 061  plan-5  C32  0.020
 061  plan-5  C33  0.020
 061  plan-5  O34  0.020

