# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 00:00:38 2022
#   Inital geometry file: a 164 line input string
#   Ligand name: 2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OCc2ccc(cc2)c3[nH]nnn3)[C@H]4NN(C5CCCCCC5)C(=O)C4(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
 R4H  R4H  "2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one"
  ligand  70  36  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_R4H
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
 R4H  C10  C  CH2   0  -0.448  -20.3278  109.5761  310.2945
 R4H  C11  C  CH2   0  -0.424  -21.3006  110.3364  311.1975
 R4H  C12  C  CH2   0  -0.446  -20.7605  111.6296  311.8062
 R4H  C13  C  CH2   0  -0.461  -19.9163  112.4928  310.8681
 R4H  C14  C  C     0   0.588  -16.4091  113.5545  310.7219
 R4H  C15  C  CT    0  -0.256  -15.7286  114.2774  309.5673
 R4H  C16  C  CH3   0  -0.652  -14.7884  113.2629  308.9090
 R4H  C18  C  CR16  0  -0.403  -16.6941  113.7749  306.3356
 R4H  C19  C  CR6   0   0.339  -16.4918  113.9806  304.9841
 R4H  C20  C  CH2   0  -0.248  -16.5931  111.6635  304.4619
 R4H  C21  C  CR6   0   0.021  -17.9751  111.2997  304.9418
 R4H  C22  C  CR16  0  -0.257  -19.1092  111.9272  304.4372
 R4H  C23  C  CR16  0  -0.268  -20.3699  111.5666  304.8819
 R4H  C24  C  CR6   0   0.045  -20.5211  110.5620  305.8363
 R4H  C25  C  CR5   0   0.496  -21.8312  110.1624  306.3319
 R4H  C26  C  CR16  0  -0.262  -19.3865  109.9228  306.3335
 R4H  C27  C  CR16  0  -0.269  -18.1296  110.2958  305.8930
 R4H  C1   C  CH3   0  -0.435  -15.9737  116.6862  302.6131
 R4H  C17  C  CH3   0  -0.643  -14.9583  115.5077  310.0107
 R4H  C2   C  CR6   0   0.287  -16.3040  115.2886  304.4935
 R4H  C3   C  CR16  0  -0.371  -16.3174  116.3485  305.3852
 R4H  C4   C  CR16  0  -0.330  -16.5300  116.1270  306.7445
 R4H  C5   C  CR6   0   0.127  -16.7165  114.8466  307.2320
 R4H  C6   C  CH1   0  -0.104  -16.9505  114.6223  308.6966
 R4H  C7   C  CH1   0  -0.077  -18.4305  112.1240  310.9031
 R4H  C8   C  CH2   0  -0.423  -18.0718  110.7816  310.2631
 R4H  C9   C  CH2   0  -0.440  -18.8687  109.5738  310.7516
 R4H  N1   N  NH1   0  -0.470  -17.8463  113.4887  308.9383
 R4H  N2   N  NT    0  -0.345  -17.6318  113.1827  310.3055
 R4H  N3   N  NR15  0  -0.503  -22.9923  110.7967  306.1409
 R4H  N4   N  N     0  -0.073  -23.9570  110.1328  306.7532
 R4H  N5   N  N     0  -0.140  -23.4058  109.1240  307.3027
 R4H  N6   N  N     0  -0.342  -22.0974  109.1029  307.0655
 R4H  O3   O  O2    0  -0.475  -16.4675  113.0040  304.0474
 R4H  H1   H  HCH2  0   0.220  -20.3684  109.9897  309.2826
 R4H  H2   H  HCH2  0   0.228  -20.6844  108.5478  310.1988
 R4H  H3   H  HCH2  0   0.218  -22.2024  110.5581  310.6199
 R4H  H4   H  HCH2  0   0.219  -21.6230  109.6861  312.0154
 R4H  H5   H  HCH2  0   0.221  -20.1697  111.4001  312.6980
 R4H  H6   H  HCH2  0   0.236  -21.6083  112.2169  312.1654
 R4H  H7   H  HCH2  0   0.244  -20.0028  113.5391  311.1728
 R4H  H8   H  HCH2  0   0.229  -20.3085  112.4312  309.8476
 R4H  H9   H  HCH3  0   0.245  -14.0162  112.9544  309.6144
 R4H  H10  H  HCH3  0   0.240  -15.3135  112.3674  308.5733
 R4H  H11  H  HCH3  0   0.243  -14.2933  113.7052  308.0441
 R4H  H12  H  HCR6  0   0.279  -16.8637  112.7819  306.7258
 R4H  H13  H  HCH2  0   0.283  -16.3464  111.0688  303.5797
 R4H  H14  H  HCH2  0   0.249  -15.8516  111.4147  305.2296
 R4H  H15  H  HCR6  0   0.267  -19.0183  112.7096  303.6951
 R4H  H16  H  HCR6  0   0.263  -21.2313  112.0739  304.4661
 R4H  H17  H  HCR6  0   0.270  -19.4849  109.1437  307.0774
 R4H  H18  H  HCR6  0   0.266  -17.2563  109.8065  306.3072
 R4H  H19  H  HCH3  0   0.258  -15.8650  116.5529  301.5395
 R4H  H20  H  HCH3  0   0.227  -16.8432  117.3221  302.8019
 R4H  H21  H  HCH3  0   0.227  -15.0818  117.1895  302.9965
 R4H  H22  H  HCH3  0   0.237  -14.1486  115.2371  310.6886
 R4H  H23  H  HCH3  0   0.238  -14.5151  116.0072  309.1475
 R4H  H24  H  HCH3  0   0.234  -15.6023  116.2266  310.5192
 R4H  H25  H  HCR6  0   0.279  -16.1785  117.3634  305.0379
 R4H  H26  H  HCR6  0   0.247  -16.5627  116.9757  307.4169
 R4H  H27  H  HCH1  0   0.253  -17.3850  115.5418  309.1170
 R4H  H28  H  HCH1  0   0.247  -18.1261  112.1028  311.9526
 R4H  H29  H  HCH2  0   0.231  -17.0068  110.6057  310.4405
 R4H  H30  H  HCH2  0   0.223  -18.1945  110.8612  309.1787
 R4H  H31  H  HCH2  0   0.219  -18.8025  109.4817  311.8409
 R4H  H32  H  HCH2  0   0.233  -18.3767  108.6845  310.3505
 R4H  H33  H  HNH1  0   0.382  -18.8040  113.8128  308.8476
 R4H  H34  H  HNR5  0   0.452  -23.2003  111.6518  305.6427
 R4H  O2   O  O     0  -0.488  -15.9145  113.2972  311.8088
 R4H  O1   O  O2    0  -0.460  -16.1312  115.3956  303.1634

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
 R4H  C1   O1   single    1.412  0.020  1.412
 R4H  O1   C2   single    1.346  0.020  1.346
 R4H  O3   C20  single    1.409  0.020  1.409
 R4H  O3   C19  single    1.353  0.020  1.353
 R4H  C22  C23  aromatic  1.385  0.020  1.385
 R4H  C22  C21  aromatic  1.391  0.020  1.391
 R4H  C20  C21  single    1.508  0.020  1.508
 R4H  C23  C24  aromatic  1.394  0.020  1.394
 R4H  C2   C19  aromatic  1.410  0.020  1.410
 R4H  C2   C3   aromatic  1.385  0.020  1.385
 R4H  C21  C27  aromatic  1.392  0.020  1.392
 R4H  C19  C18  aromatic  1.382  0.020  1.382
 R4H  C3   C4   aromatic  1.394  0.020  1.394
 R4H  C24  C25  single    1.457  0.020  1.457
 R4H  C24  C26  aromatic  1.394  0.020  1.394
 R4H  C27  C26  aromatic  1.383  0.020  1.383
 R4H  C18  C5   aromatic  1.397  0.020  1.397
 R4H  N3   C25  aromatic  1.337  0.020  1.337
 R4H  N3   N4   aromatic  1.321  0.020  1.321
 R4H  C25  N6   aromatic  1.316  0.020  1.316
 R4H  C4   C5   aromatic  1.383  0.020  1.383
 R4H  N4   N5   aromatic  1.274  0.020  1.274
 R4H  N6   N5   aromatic  1.330  0.020  1.330
 R4H  C5   C6   single    1.500  0.020  1.500
 R4H  C6   N1   single    1.465  0.020  1.465
 R4H  C6   C15  single    1.540  0.020  1.540
 R4H  N1   N2   single    1.417  0.020  1.417
 R4H  C15  C16  single    1.532  0.020  1.532
 R4H  C15  C17  single    1.518  0.020  1.518
 R4H  C15  C14  single    1.523  0.020  1.523
 R4H  C10  C9   single    1.529  0.020  1.529
 R4H  C10  C11  single    1.530  0.020  1.530
 R4H  N2   C7   single    1.455  0.020  1.455
 R4H  N2   C14  single    1.344  0.020  1.344
 R4H  C8   C9   single    1.527  0.020  1.527
 R4H  C8   C7   single    1.530  0.020  1.530
 R4H  C13  C7   single    1.531  0.020  1.531
 R4H  C13  C12  single    1.529  0.020  1.529
 R4H  C11  C12  single    1.528  0.020  1.528
 R4H  C14  O2   double    1.222  0.020  1.222
 R4H  C10  H1   single    0.970  0.020  1.090
 R4H  C10  H2   single    0.970  0.020  1.090
 R4H  C11  H3   single    0.970  0.020  1.090
 R4H  C11  H4   single    0.970  0.020  1.090
 R4H  C12  H5   single    0.970  0.020  1.090
 R4H  C12  H6   single    0.970  0.020  1.090
 R4H  C13  H7   single    0.970  0.020  1.090
 R4H  C13  H8   single    0.970  0.020  1.090
 R4H  C16  H9   single    0.970  0.020  1.090
 R4H  C16  H10  single    0.970  0.020  1.090
 R4H  C16  H11  single    0.970  0.020  1.090
 R4H  C18  H12  single    0.930  0.020  1.080
 R4H  C20  H13  single    0.970  0.020  1.090
 R4H  C20  H14  single    0.970  0.020  1.090
 R4H  C22  H15  single    0.930  0.020  1.080
 R4H  C23  H16  single    0.930  0.020  1.080
 R4H  C26  H17  single    0.930  0.020  1.080
 R4H  C27  H18  single    0.930  0.020  1.080
 R4H  C1   H19  single    0.970  0.020  1.090
 R4H  C1   H20  single    0.970  0.020  1.090
 R4H  C1   H21  single    0.970  0.020  1.090
 R4H  C17  H22  single    0.970  0.020  1.090
 R4H  C17  H23  single    0.970  0.020  1.090
 R4H  C17  H24  single    0.970  0.020  1.090
 R4H  C3   H25  single    0.930  0.020  1.080
 R4H  C4   H26  single    0.930  0.020  1.080
 R4H  C6   H27  single    0.970  0.020  1.090
 R4H  C7   H28  single    0.970  0.020  1.090
 R4H  C8   H29  single    0.970  0.020  1.090
 R4H  C8   H30  single    0.970  0.020  1.090
 R4H  C9   H31  single    0.970  0.020  1.090
 R4H  C9   H32  single    0.970  0.020  1.090
 R4H  N1   H33  single    0.890  0.020  1.040
 R4H  N3   H34  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
 R4H  H2   C10  H1   105.22  3.000
 R4H  H2   C10  C9   109.65  3.000
 R4H  H1   C10  C9   108.21  3.000
 R4H  H2   C10  C11  108.17  3.000
 R4H  H1   C10  C11  109.55  3.000
 R4H  C9   C10  C11  115.55  3.000
 R4H  H4   C11  H3   105.81  3.000
 R4H  H4   C11  C12  108.03  3.000
 R4H  H3   C11  C12  109.29  3.000
 R4H  H4   C11  C10  109.48  3.000
 R4H  H3   C11  C10  108.26  3.000
 R4H  C12  C11  C10  115.53  3.000
 R4H  H6   C12  H5   105.30  3.000
 R4H  H6   C12  C13  109.07  3.000
 R4H  H5   C12  C13  108.69  3.000
 R4H  H6   C12  C11  108.17  3.000
 R4H  H5   C12  C11  109.76  3.000
 R4H  C13  C12  C11  115.38  3.000
 R4H  H8   C13  H7   106.58  3.000
 R4H  H8   C13  C7   110.81  3.000
 R4H  H7   C13  C7   107.51  3.000
 R4H  H8   C13  C12  110.01  3.000
 R4H  H7   C13  C12  109.00  3.000
 R4H  C7   C13  C12  112.69  3.000
 R4H  O2   C14  N2   125.85  3.000
 R4H  O2   C14  C15  126.42  3.000
 R4H  N2   C14  C15  107.64  3.000
 R4H  C6   C15  C17  112.73  3.000
 R4H  C17  C15  C16  110.54  3.000
 R4H  C6   C15  C16  113.11  3.000
 R4H  C17  C15  C14  112.96  3.000
 R4H  C16  C15  C14  106.60  3.000
 R4H  C6   C15  C14  100.40  3.000
 R4H  H11  C16  H10  107.90  3.000
 R4H  H11  C16  H9   107.84  3.000
 R4H  H10  C16  H9   107.92  3.000
 R4H  H11  C16  C15  110.54  3.000
 R4H  H10  C16  C15  112.36  3.000
 R4H  H9   C16  C15  110.12  3.000
 R4H  H12  C18  C5   118.08  3.000
 R4H  H12  C18  C19  120.87  3.000
 R4H  C5   C18  C19  121.04  3.000
 R4H  O3   C19  C2   115.23  3.000
 R4H  C2   C19  C18  119.87  3.000
 R4H  O3   C19  C18  124.89  3.000
 R4H  H14  C20  H13  106.83  3.000
 R4H  H14  C20  O3   111.21  3.000
 R4H  H13  C20  O3   105.09  3.000
 R4H  H14  C20  C21  110.03  3.000
 R4H  H13  C20  C21  109.44  3.000
 R4H  O3   C20  C21  113.89  3.000
 R4H  C27  C21  C22  118.88  3.000
 R4H  C27  C21  C20  119.57  3.000
 R4H  C22  C21  C20  121.54  3.000
 R4H  H15  C22  C23  119.01  3.000
 R4H  H15  C22  C21  120.43  3.000
 R4H  C23  C22  C21  120.56  3.000
 R4H  H16  C23  C24  120.95  3.000
 R4H  H16  C23  C22  118.62  3.000
 R4H  C24  C23  C22  120.42  3.000
 R4H  C26  C24  C25  119.01  3.000
 R4H  C26  C24  C23  119.10  3.000
 R4H  C25  C24  C23  121.89  3.000
 R4H  N6   C25  N3   106.62  3.000
 R4H  N6   C25  C24  126.33  3.000
 R4H  N3   C25  C24  127.05  3.000
 R4H  H17  C26  C27  119.74  3.000
 R4H  H17  C26  C24  120.09  3.000
 R4H  C27  C26  C24  120.16  3.000
 R4H  H18  C27  C26  119.27  3.000
 R4H  H18  C27  C21  119.85  3.000
 R4H  C26  C27  C21  120.88  3.000
 R4H  H21  C1   H20  108.68  3.000
 R4H  H21  C1   H19  108.73  3.000
 R4H  H20  C1   H19  108.73  3.000
 R4H  H21  C1   O1   112.03  3.000
 R4H  H20  C1   O1   112.06  3.000
 R4H  H19  C1   O1   106.50  3.000
 R4H  H24  C17  H23  107.87  3.000
 R4H  H24  C17  H22  108.19  3.000
 R4H  H23  C17  H22  107.69  3.000
 R4H  H24  C17  C15  111.76  3.000
 R4H  H23  C17  C15  110.24  3.000
 R4H  H22  C17  C15  110.94  3.000
 R4H  O1   C2   C3   125.22  3.000
 R4H  C3   C2   C19  118.99  3.000
 R4H  O1   C2   C19  115.79  3.000
 R4H  H25  C3   C4   118.81  3.000
 R4H  H25  C3   C2   120.67  3.000
 R4H  C4   C3   C2   120.51  3.000
 R4H  H26  C4   C5   120.17  3.000
 R4H  H26  C4   C3   119.04  3.000
 R4H  C5   C4   C3   120.78  3.000
 R4H  C6   C5   C4   120.25  3.000
 R4H  C6   C5   C18  120.94  3.000
 R4H  C4   C5   C18  118.81  3.000
 R4H  H27  C6   N1   110.00  3.000
 R4H  H27  C6   C5   108.04  3.000
 R4H  N1   C6   C5   111.85  3.000
 R4H  H27  C6   C15  106.53  3.000
 R4H  N1   C6   C15  102.63  3.000
 R4H  C5   C6   C15  117.51  3.000
 R4H  H28  C7   N2   104.82  3.000
 R4H  H28  C7   C8   108.62  3.000
 R4H  N2   C7   C8   109.76  3.000
 R4H  H28  C7   C13  107.27  3.000
 R4H  C8   C7   C13  115.42  3.000
 R4H  N2   C7   C13  110.37  3.000
 R4H  H30  C8   H29  106.36  3.000
 R4H  H30  C8   C9   108.42  3.000
 R4H  H29  C8   C9   109.21  3.000
 R4H  H30  C8   C7   108.93  3.000
 R4H  H29  C8   C7   107.55  3.000
 R4H  C9   C8   C7   115.96  3.000
 R4H  H32  C9   H31  105.63  3.000
 R4H  H32  C9   C8   106.93  3.000
 R4H  H31  C9   C8   110.67  3.000
 R4H  H32  C9   C10  108.74  3.000
 R4H  H31  C9   C10  110.80  3.000
 R4H  C8   C9   C10  113.65  3.000
 R4H  H33  N1   N2   107.34  3.000
 R4H  H33  N1   C6   108.37  3.000
 R4H  N2   N1   C6   103.52  3.000
 R4H  N1   N2   C7   118.06  3.000
 R4H  C7   N2   C14  125.00  3.000
 R4H  N1   N2   C14  112.13  3.000
 R4H  H34  N3   N4   120.19  3.000
 R4H  H34  N3   C25  130.56  3.000
 R4H  N4   N3   C25  109.24  3.000
 R4H  N5   N4   N3   106.36  3.000
 R4H  N6   N5   N4   111.18  3.000
 R4H  N5   N6   C25  106.59  3.000
 R4H  C20  O3   C19  118.78  3.000
 R4H  C2   O1   C1   118.19  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
 R4H  CONST_01  C3   C2   C19  C18     0.00   0.0  0
 R4H  CONST_02  C3   C4   C5   C18     0.00   0.0  0
 R4H  CONST_03  C4   C3   C2   C19     0.00   0.0  0
 R4H  CONST_04  C4   C5   C18  C19     0.00   0.0  0
 R4H  CONST_05  C24  C23  C22  C21     0.00   0.0  0
 R4H  CONST_06  C24  C26  C27  C21     0.00   0.0  0
 R4H  CONST_07  C25  C24  C23  C22   180.00   0.0  0
 R4H  CONST_08  C26  C24  C23  C22     0.00   0.0  0
 R4H  CONST_09  C26  C27  C21  C22     0.00   0.0  0
 R4H  CONST_10  C27  C21  C22  C23     0.00   0.0  0
 R4H  CONST_11  N3   C25  C24  C23     0.00   0.0  0
 R4H  CONST_12  N6   C25  C24  C23   180.00   0.0  0
 R4H  CONST_13  C27  C26  C24  C23     0.00   0.0  0
 R4H  CONST_14  N4   N3   C25  C24   180.00   0.0  0
 R4H  CONST_15  N5   N6   C25  C24   180.00   0.0  0
 R4H  CONST_16  C27  C26  C24  C25   180.00   0.0  0
 R4H  CONST_17  N5   N4   N3   C25     0.00   0.0  0
 R4H  CONST_18  N4   N5   N6   C25     0.00   0.0  0
 R4H  CONST_19  N3   C25  C24  C26   180.00   0.0  0
 R4H  CONST_20  N6   C25  C24  C26     0.00   0.0  0
 R4H  CONST_21  C5   C18  C19  C2      0.00   0.0  0
 R4H  CONST_22  C5   C4   C3   C2      0.00   0.0  0
 R4H  CONST_23  N5   N6   C25  N3      0.00   0.0  0
 R4H  CONST_24  N6   N5   N4   N3      0.00   0.0  0
 R4H  CONST_25  N6   C25  N3   N4      0.00   0.0  0
 R4H  CONST_26  C6   C5   C18  C19   180.00   0.0  0
 R4H  CONST_27  C6   C5   C4   C3    180.00   0.0  0
 R4H  CONST_28  N1   N2   C14  C15     0.00   0.0  0
 R4H  CONST_30  O1   C2   C19  C18   180.00   0.0  0
 R4H  CONST_31  C23  C22  C21  C20   180.00   0.0  0
 R4H  CONST_32  C26  C27  C21  C20   180.00   0.0  0
 R4H  CONST_33  O3   C19  C2   C3    180.00   0.0  0
 R4H  CONST_34  O1   C2   C3   C4    180.00   0.0  0
 R4H  CONST_35  O3   C19  C18  C5    180.00   0.0  0
 R4H  CONST_37  O2   C14  N2   N1    180.00   0.0  0
 R4H  CONST_38  H26  C4   C5   C18   180.00   0.0  0
 R4H  CONST_39  H25  C3   C2   C19   180.00   0.0  0
 R4H  CONST_40  H16  C23  C22  C21   180.00   0.0  0
 R4H  CONST_41  H17  C26  C27  C21   180.00   0.0  0
 R4H  CONST_42  H18  C27  C21  C22   180.00   0.0  0
 R4H  CONST_43  H17  C26  C24  C23   180.00   0.0  0
 R4H  CONST_44  H15  C22  C23  C24   180.00   0.0  0
 R4H  CONST_45  H34  N3   C25  C24     0.00   0.0  0
 R4H  CONST_46  H18  C27  C26  C24   180.00   0.0  0
 R4H  CONST_47  H16  C23  C24  C25     0.00   0.0  0
 R4H  CONST_48  H17  C26  C24  C25     0.00   0.0  0
 R4H  CONST_49  H16  C23  C24  C26   180.00   0.0  0
 R4H  CONST_50  H15  C22  C21  C27   180.00   0.0  0
 R4H  CONST_51  H12  C18  C19  C2    180.00   0.0  0
 R4H  CONST_52  H26  C4   C3   C2    180.00   0.0  0
 R4H  CONST_53  H12  C18  C5   C4    180.00   0.0  0
 R4H  CONST_54  H25  C3   C4   C5    180.00   0.0  0
 R4H  CONST_55  H12  C18  C5   C6      0.00   0.0  0
 R4H  CONST_56  H26  C4   C5   C6      0.00   0.0  0
 R4H  CONST_57  H34  N3   N4   N5    180.00   0.0  0
 R4H  CONST_58  H34  N3   C25  N6    180.00   0.0  0
 R4H  Var_01    C6   N1   N2   C14   -26.32  30.0  1
 R4H  Var_02    C7   N2   N1   C6    176.98  30.0  1
 R4H  Var_03    N2   C14  C15  C6     18.31  30.0  1
 R4H  Var_04    N2   C14  C15  C16   -99.80  30.0  1
 R4H  Var_05    N2   C14  C15  C17   138.60  30.0  1
 R4H  Var_06    O2   C14  C15  C6   -165.03  30.0  1
 R4H  Var_07    H33  N1   N2   C14  -140.81  30.0  1
 R4H  Var_08    H33  N1   N2   C7     62.49  30.0  1
 R4H  Var_09    O2   C14  C15  C16    76.87  30.0  1
 R4H  Var_10    C20  O3   C19  C18    -3.16  30.0  2
 R4H  Var_11    C21  C20  O3   C19    71.25  30.0  3
 R4H  Var_12    C1   O1   C2   C19   178.37  30.0  1
 R4H  Var_13    C2   C19  O3   C20   177.45  30.0  2
 R4H  Var_14    O3   C20  C21  C22    29.93  30.0  1
 R4H  Var_15    O3   C20  C21  C27  -151.31  30.0  1
 R4H  Var_16    C3   C2   O1   C1     -1.22  30.0  2
 R4H  Var_17    O2   C14  C15  C17   -44.74  30.0  1
 R4H  Var_18    H9   C16  C15  C14   -63.14  30.0  3
 R4H  Var_19    H10  C16  C15  C14    57.20  30.0  3
 R4H  Var_20    H11  C16  C15  C14   177.80  30.0  3
 R4H  Var_21    H22  C17  C15  C14    62.52  30.0  3
 R4H  Var_22    H23  C17  C15  C14  -178.28  30.0  3
 R4H  Var_23    H24  C17  C15  C14   -58.32  30.0  3
 R4H  Var_24    H13  C20  C21  C22   -87.34  30.0  1
 R4H  Var_25    H14  C20  C21  C22   155.57  30.0  1
 R4H  Var_26    H13  C20  C21  C27    91.42  30.0  1
 R4H  Var_27    H14  C20  C21  C27   -25.67  30.0  1
 R4H  Var_28    H9   C16  C15  C6   -172.53  30.0  3
 R4H  Var_29    H10  C16  C15  C6    -52.19  30.0  3
 R4H  Var_30    H11  C16  C15  C6     68.41  30.0  3
 R4H  Var_31    H22  C17  C15  C6    175.48  30.0  3
 R4H  Var_32    H23  C17  C15  C6    -65.32  30.0  3
 R4H  Var_33    H24  C17  C15  C6     54.64  30.0  3
 R4H  Var_34    H22  C17  C15  C16   -56.84  30.0  3
 R4H  Var_35    H23  C17  C15  C16    62.37  30.0  3
 R4H  Var_36    H24  C17  C15  C16  -177.67  30.0  3
 R4H  Var_37    H13  C20  O3   C19  -168.99  30.0  3
 R4H  Var_38    H14  C20  O3   C19   -53.76  30.0  3
 R4H  Var_39    H9   C16  C15  C17    59.99  30.0  3
 R4H  Var_40    H10  C16  C15  C17  -179.68  30.0  3
 R4H  Var_41    H11  C16  C15  C17   -59.07  30.0  3
 R4H  Var_42    H19  C1   O1   C2   -179.15  30.0  3
 R4H  Var_43    H20  C1   O1   C2    -60.37  30.0  3
 R4H  Var_44    H21  C1   O1   C2     62.09  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 R4H  chir_01  C6  C5  N1  C15  negativ
 R4H  chir_02  C7  N2  C8  C13  positiv

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
 R4H  plan-1  C24  0.020
 R4H  plan-1  C25  0.020
 R4H  plan-1  N3   0.020
 R4H  plan-1  N4   0.020
 R4H  plan-1  N5   0.020
 R4H  plan-1  N6   0.020
 R4H  plan-1  H34  0.020
 R4H  plan-2  C20  0.020
 R4H  plan-2  C21  0.020
 R4H  plan-2  C22  0.020
 R4H  plan-2  C23  0.020
 R4H  plan-2  C24  0.020
 R4H  plan-2  C25  0.020
 R4H  plan-2  C26  0.020
 R4H  plan-2  C27  0.020
 R4H  plan-2  H15  0.020
 R4H  plan-2  H16  0.020
 R4H  plan-2  H17  0.020
 R4H  plan-2  H18  0.020
 R4H  plan-3  C18  0.020
 R4H  plan-3  C19  0.020
 R4H  plan-3  C2   0.020
 R4H  plan-3  C3   0.020
 R4H  plan-3  C4   0.020
 R4H  plan-3  C5   0.020
 R4H  plan-3  C6   0.020
 R4H  plan-3  O3   0.020
 R4H  plan-3  H12  0.020
 R4H  plan-3  H25  0.020
 R4H  plan-3  H26  0.020
 R4H  plan-3  O1   0.020
 R4H  plan-4  C14  0.020
 R4H  plan-4  C15  0.020
 R4H  plan-4  C7   0.020
 R4H  plan-4  N1   0.020
 R4H  plan-4  N2   0.020
 R4H  plan-4  O2   0.020

