# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 18:50:33 2022
#   Inital geometry file: a 142 line input string
#   Ligand name: ~{N}-[[3-[2-[(phenylmethyl)amino]ethyl]-1~{H}-indol-2-yl]methyl]cycloheptanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CCCC(CC1)NCc2[nH]c3ccccc3c2CCNCc4ccccc4
#
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
 H1U  H1U  "N-[[3-[2-[(phenylmethyl)amino]ethyl]-1H-indol-2-yl]methyl]cycloheptanamine"
  ligand  61  28  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H1U
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
 H1U  C1   C  CR16  0  -0.270   9.8373  -5.4168  -32.3942
 H1U  C2   C  CR16  0  -0.267  15.5171  -2.3126  -23.6323
 H1U  C3   C  CR16  0  -0.238   9.2518  -5.3433  -31.1386
 H1U  C4   C  CR16  0  -0.239  10.9634  -4.6492  -32.6705
 H1U  C5   C  CR16  0  -0.287  16.1876  -1.1928  -23.1142
 H1U  C6   C  CR16  0  -0.375  15.2705  -2.4314  -24.9873
 H1U  C7   C  CR16  0  -0.313   9.7894  -4.5067  -30.1672
 H1U  C8   C  CR16  0  -0.289  11.4959  -3.8148  -31.6987
 H1U  C9   C  CR16  0  -0.314  16.6220  -0.1720  -23.9402
 H1U  C10  C  CR56  0   0.054  15.7000  -1.4151  -25.8481
 H1U  C11  C  CR6   0   0.089  10.9119  -3.7296  -30.4350
 H1U  C12  C  CR5   0  -0.032  15.6337  -1.2217  -27.2672
 H1U  C13  C  CR56  0   0.335  16.3673  -0.2945  -25.3046
 H1U  C14  C  CR5   0   0.288  16.2373  -0.0168  -27.5188
 H1U  C15  C  CH2   0  -0.439  19.5089   3.2180  -32.5296
 H1U  C16  C  CH2   0  -0.423  19.9030   4.4429  -31.7033
 H1U  C17  C  CH2   0  -0.436  18.0402   2.8049  -32.4186
 H1U  C18  C  CH2   0  -0.448  19.2343   4.5480  -30.3332
 H1U  C19  C  CH2   0  -0.436  17.7537   1.8668  -31.2471
 H1U  C20  C  CH2   0  -0.437  19.1203   3.2401  -29.5492
 H1U  C21  C  CH1   0  -0.061  17.8386   2.4560  -29.8354
 H1U  C22  C  CH2   0  -0.563  15.0013  -2.1498  -28.2513
 H1U  C23  C  CH2   0  -0.313  11.4719  -2.7999  -29.3902
 H1U  C24  C  CH2   0  -0.345  16.4244   0.7258  -28.7997
 H1U  C25  C  CH2   0  -0.245  13.4841  -1.9950  -28.3202
 H1U  N26  N  NR15  0  -0.726  16.6692   0.5351  -26.3424
 H1U  N27  N  NH1   0  -0.607  17.6876   1.4397  -28.7957
 H1U  N28  N  NH1   0  -0.596  12.9119  -2.9203  -29.2787
 H1U  H1   H  HCR6  0   0.251   9.4226  -6.0687  -33.1524
 H1U  H2   H  HCR6  0   0.240  15.1904  -3.0927  -22.9567
 H1U  H3   H  HCR6  0   0.250   8.3783  -5.9409  -30.9105
 H1U  H4   H  HCR6  0   0.250  11.4276  -4.7006  -33.6473
 H1U  H5   H  HCR6  0   0.243  16.3680  -1.1271  -22.0488
 H1U  H6   H  HCR6  0   0.236  14.7542  -3.3019  -25.3747
 H1U  H7   H  HCR6  0   0.246   9.3296  -4.4601  -29.1866
 H1U  H8   H  HCR6  0   0.242  12.3759  -3.2245  -31.9211
 H1U  H9   H  HCR6  0   0.252  17.1397   0.6907  -23.5395
 H1U  H11  H  HCH2  0   0.226  19.7579   3.4156  -33.5752
 H1U  H12  H  HCH2  0   0.215  20.9894   4.4411  -31.5781
 H1U  H13  H  HCH2  0   0.215  19.6704   5.3510  -32.2664
 H1U  H14  H  HCH2  0   0.216  17.3944   3.6884  -32.3727
 H1U  H15  H  HCH2  0   0.227  17.7538   2.2797  -33.3332
 H1U  H16  H  HCH2  0   0.230  19.7910   5.2771  -29.7397
 H1U  H17  H  HCH2  0   0.216  18.2321   4.9731  -30.4453
 H1U  H18  H  HCH2  0   0.229  16.7547   1.4421  -31.3825
 H1U  H19  H  HCH2  0   0.205  18.4515   1.0215  -31.3057
 H1U  H20  H  HCH2  0   0.214  19.9970   2.6049  -29.7241
 H1U  H21  H  HCH2  0   0.227  19.1181   3.4640  -28.4797
 H1U  H22  H  HCH1  0   0.212  17.0015   3.1546  -29.7074
 H1U  H23  H  HCH2  0   0.232  15.2396  -3.1845  -27.9817
 H1U  H24  H  HCH2  0   0.238  15.4148  -1.9916  -29.2507
 H1U  H25  H  HCH2  0   0.236  11.2454  -1.7663  -29.6740
 H1U  H26  H  HCH2  0   0.211  10.9490  -2.9710  -28.4367
 H1U  H27  H  HCH2  0   0.245  15.6251   1.4682  -28.9065
 H1U  H28  H  HCH2  0   0.227  16.2936   0.0242  -29.6336
 H1U  H29  H  HCH2  0   0.220  13.2433  -0.9763  -28.6392
 H1U  H30  H  HCH2  0   0.194  13.0586  -2.1112  -27.3107
 H1U  H31  H  HNR5  0   0.393  17.2095   1.3839  -26.2958
 H1U  H32  H  HNH1  0   0.339  18.4490   0.7733  -28.8713
 H1U  H34  H  HNH1  0   0.341  13.1401  -3.8682  -29.0004
 H1U  H10  H  HCH2  0   0.212  20.1267   2.3625  -32.2392

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
 H1U  C15  C17  single    1.530  0.020  1.530
 H1U  C15  C16  single    1.529  0.020  1.529
 H1U  C3   C1   aromatic  1.387  0.020  1.387
 H1U  C3   C7   aromatic  1.390  0.020  1.390
 H1U  C1   C4   aromatic  1.390  0.020  1.390
 H1U  C17  C19  single    1.528  0.020  1.528
 H1U  C16  C18  single    1.528  0.020  1.528
 H1U  C7   C11  aromatic  1.391  0.020  1.391
 H1U  C19  C21  single    1.532  0.020  1.532
 H1U  C4   C8   aromatic  1.387  0.020  1.387
 H1U  C18  C20  single    1.529  0.020  1.529
 H1U  C11  C8   aromatic  1.395  0.020  1.395
 H1U  C11  C23  single    1.506  0.020  1.506
 H1U  C21  C20  single    1.529  0.020  1.529
 H1U  C21  N27  single    1.462  0.020  1.462
 H1U  N27  C24  single    1.451  0.020  1.451
 H1U  C23  N28  single    1.449  0.020  1.449
 H1U  N28  C25  single    1.450  0.020  1.450
 H1U  C24  C14  single    1.492  0.020  1.492
 H1U  C22  C25  single    1.527  0.020  1.527
 H1U  C22  C12  single    1.493  0.020  1.493
 H1U  C14  C12  aromatic  1.371  0.020  1.371
 H1U  C14  N26  aromatic  1.369  0.020  1.369
 H1U  C12  C10  aromatic  1.434  0.020  1.434
 H1U  N26  C13  aromatic  1.363  0.020  1.363
 H1U  C10  C13  aromatic  1.413  0.020  1.413
 H1U  C10  C6   aromatic  1.399  0.020  1.399
 H1U  C13  C9   aromatic  1.393  0.020  1.393
 H1U  C6   C2   aromatic  1.382  0.020  1.382
 H1U  C9   C5   aromatic  1.383  0.020  1.383
 H1U  C2   C5   aromatic  1.404  0.020  1.404
 H1U  C1   H1   single    0.930  0.020  1.080
 H1U  C2   H2   single    0.930  0.020  1.080
 H1U  C3   H3   single    0.930  0.020  1.080
 H1U  C4   H4   single    0.930  0.020  1.080
 H1U  C5   H5   single    0.930  0.020  1.080
 H1U  C6   H6   single    0.930  0.020  1.080
 H1U  C7   H7   single    0.930  0.020  1.080
 H1U  C8   H8   single    0.930  0.020  1.080
 H1U  C9   H9   single    0.930  0.020  1.080
 H1U  C15  H10  single    0.970  0.020  1.090
 H1U  C15  H11  single    0.970  0.020  1.090
 H1U  C16  H12  single    0.970  0.020  1.090
 H1U  C16  H13  single    0.970  0.020  1.090
 H1U  C17  H14  single    0.970  0.020  1.090
 H1U  C17  H15  single    0.970  0.020  1.090
 H1U  C18  H16  single    0.970  0.020  1.090
 H1U  C18  H17  single    0.970  0.020  1.090
 H1U  C19  H18  single    0.970  0.020  1.090
 H1U  C19  H19  single    0.970  0.020  1.090
 H1U  C20  H20  single    0.970  0.020  1.090
 H1U  C20  H21  single    0.970  0.020  1.090
 H1U  C21  H22  single    0.970  0.020  1.090
 H1U  C22  H23  single    0.970  0.020  1.090
 H1U  C22  H24  single    0.970  0.020  1.090
 H1U  C23  H25  single    0.970  0.020  1.090
 H1U  C23  H26  single    0.970  0.020  1.090
 H1U  C24  H27  single    0.970  0.020  1.090
 H1U  C24  H28  single    0.970  0.020  1.090
 H1U  C25  H29  single    0.970  0.020  1.090
 H1U  C25  H30  single    0.970  0.020  1.090
 H1U  N26  H31  single    0.860  0.020  1.020
 H1U  N27  H32  single    0.890  0.020  1.040
 H1U  N28  H34  single    0.890  0.020  1.040

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
 H1U  H1   C1   C4   120.23  3.000
 H1U  H1   C1   C3   120.27  3.000
 H1U  C4   C1   C3   119.49  3.000
 H1U  H2   C2   C6   119.73  3.000
 H1U  H2   C2   C5   119.25  3.000
 H1U  C6   C2   C5   121.02  3.000
 H1U  H3   C3   C7   119.80  3.000
 H1U  H3   C3   C1   120.13  3.000
 H1U  C7   C3   C1   120.07  3.000
 H1U  H4   C4   C8   119.74  3.000
 H1U  H4   C4   C1   120.01  3.000
 H1U  C8   C4   C1   120.25  3.000
 H1U  H5   C5   C9   119.39  3.000
 H1U  H5   C5   C2   119.41  3.000
 H1U  C9   C5   C2   121.21  3.000
 H1U  H6   C6   C10  120.64  3.000
 H1U  H6   C6   C2   120.29  3.000
 H1U  C10  C6   C2   119.07  3.000
 H1U  H7   C7   C11  119.50  3.000
 H1U  H7   C7   C3   119.60  3.000
 H1U  C11  C7   C3   120.90  3.000
 H1U  H8   C8   C11  119.55  3.000
 H1U  H8   C8   C4   119.74  3.000
 H1U  C11  C8   C4   120.72  3.000
 H1U  H9   C9   C13  121.31  3.000
 H1U  H9   C9   C5   121.14  3.000
 H1U  C13  C9   C5   117.55  3.000
 H1U  C13  C10  C12  107.19  3.000
 H1U  C13  C10  C6   118.96  3.000
 H1U  C12  C10  C6   133.84  3.000
 H1U  C23  C11  C8   120.69  3.000
 H1U  C23  C11  C7   120.74  3.000
 H1U  C8   C11  C7   118.56  3.000
 H1U  C22  C12  C14  127.72  3.000
 H1U  C14  C12  C10  106.25  3.000
 H1U  C22  C12  C10  126.02  3.000
 H1U  N26  C13  C10  107.13  3.000
 H1U  C10  C13  C9   122.19  3.000
 H1U  N26  C13  C9   130.68  3.000
 H1U  N26  C14  C24  119.82  3.000
 H1U  N26  C14  C12  109.60  3.000
 H1U  C24  C14  C12  130.55  3.000
 H1U  H11  C15  H10  105.46  3.000
 H1U  H11  C15  C17  109.70  3.000
 H1U  H10  C15  C17  108.16  3.000
 H1U  H11  C15  C16  108.26  3.000
 H1U  H10  C15  C16  109.71  3.000
 H1U  C17  C15  C16  115.12  3.000
 H1U  H13  C16  H12  105.77  3.000
 H1U  H13  C16  C18  108.15  3.000
 H1U  H12  C16  C18  109.40  3.000
 H1U  H13  C16  C15  109.39  3.000
 H1U  H12  C16  C15  108.45  3.000
 H1U  C18  C16  C15  115.26  3.000
 H1U  H15  C17  H14  105.56  3.000
 H1U  H15  C17  C19  107.30  3.000
 H1U  H14  C17  C19  110.64  3.000
 H1U  H15  C17  C15  108.71  3.000
 H1U  H14  C17  C15  110.56  3.000
 H1U  C19  C17  C15  113.67  3.000
 H1U  H17  C18  H16  105.25  3.000
 H1U  H17  C18  C20  108.44  3.000
 H1U  H16  C18  C20  109.29  3.000
 H1U  H17  C18  C16  109.61  3.000
 H1U  H16  C18  C16  108.06  3.000
 H1U  C20  C18  C16  115.69  3.000
 H1U  H19  C19  H18  105.97  3.000
 H1U  H19  C19  C21  108.07  3.000
 H1U  H18  C19  C21  108.30  3.000
 H1U  H19  C19  C17  108.22  3.000
 H1U  H18  C19  C17  108.34  3.000
 H1U  C21  C19  C17  117.38  3.000
 H1U  H21  C20  H20  106.04  3.000
 H1U  H21  C20  C21  106.65  3.000
 H1U  H20  C20  C21  110.07  3.000
 H1U  H21  C20  C18  109.07  3.000
 H1U  H20  C20  C18  110.73  3.000
 H1U  C21  C20  C18  113.89  3.000
 H1U  H22  C21  N27  106.30  3.000
 H1U  H22  C21  C20  106.92  3.000
 H1U  N27  C21  C20  108.06  3.000
 H1U  H22  C21  C19  108.05  3.000
 H1U  N27  C21  C19  112.47  3.000
 H1U  C20  C21  C19  114.58  3.000
 H1U  H24  C22  H23  106.23  3.000
 H1U  H24  C22  C25  108.67  3.000
 H1U  H23  C22  C25  108.85  3.000
 H1U  H24  C22  C12  110.63  3.000
 H1U  H23  C22  C12  109.43  3.000
 H1U  C25  C22  C12  112.81  3.000
 H1U  H26  C23  H25  105.83  3.000
 H1U  H26  C23  N28  113.10  3.000
 H1U  H25  C23  N28  107.68  3.000
 H1U  H26  C23  C11  109.17  3.000
 H1U  H25  C23  C11  109.02  3.000
 H1U  N28  C23  C11  111.80  3.000
 H1U  H28  C24  H27  105.78  3.000
 H1U  H28  C24  N27  114.85  3.000
 H1U  H27  C24  N27  107.57  3.000
 H1U  H28  C24  C14  108.60  3.000
 H1U  H27  C24  C14  109.23  3.000
 H1U  N27  C24  C14  110.59  3.000
 H1U  H30  C25  H29  106.28  3.000
 H1U  H30  C25  N28  112.71  3.000
 H1U  H29  C25  N28  108.34  3.000
 H1U  H30  C25  C22  109.38  3.000
 H1U  H29  C25  C22  109.04  3.000
 H1U  N28  C25  C22  110.93  3.000
 H1U  H31  N26  C14  123.27  3.000
 H1U  H31  N26  C13  126.63  3.000
 H1U  C14  N26  C13  109.82  3.000
 H1U  H32  N27  C24  109.27  3.000
 H1U  H32  N27  C21  109.03  3.000
 H1U  C24  N27  C21  115.47  3.000
 H1U  H34  N28  C25  109.05  3.000
 H1U  H34  N28  C23  108.81  3.000
 H1U  C25  N28  C23  112.95  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
 H1U  CONST_01  C11  C7   C3   C1      0.00   0.0  0
 H1U  CONST_02  C11  C8   C4   C1      0.00   0.0  0
 H1U  CONST_03  C12  C10  C6   C2    180.00   0.0  0
 H1U  CONST_04  C13  C10  C6   C2      0.00   0.0  0
 H1U  CONST_05  C13  C9   C5   C2      0.00   0.0  0
 H1U  CONST_06  C8   C4   C1   C3      0.00   0.0  0
 H1U  CONST_07  C8   C11  C7   C3      0.00   0.0  0
 H1U  CONST_08  C7   C3   C1   C4      0.00   0.0  0
 H1U  CONST_09  C7   C11  C8   C4      0.00   0.0  0
 H1U  CONST_10  N26  C13  C9   C5    180.00   0.0  0
 H1U  CONST_11  C10  C13  C9   C5      0.00   0.0  0
 H1U  CONST_12  C10  C6   C2   C5      0.00   0.0  0
 H1U  CONST_13  C14  C12  C10  C6    180.00   0.0  0
 H1U  CONST_14  N26  C13  C10  C6    180.00   0.0  0
 H1U  CONST_15  C9   C13  C10  C6      0.00   0.0  0
 H1U  CONST_16  C9   C5   C2   C6      0.00   0.0  0
 H1U  CONST_17  C14  N26  C13  C9    180.00   0.0  0
 H1U  CONST_18  C12  C10  C13  C9    180.00   0.0  0
 H1U  CONST_19  N26  C14  C12  C10     0.00   0.0  0
 H1U  CONST_20  C14  N26  C13  C10     0.00   0.0  0
 H1U  CONST_21  C13  N26  C14  C12     0.00   0.0  0
 H1U  CONST_22  N26  C13  C10  C12     0.00   0.0  0
 H1U  CONST_23  C14  C12  C10  C13     0.00   0.0  0
 H1U  CONST_24  C23  C11  C7   C3    180.00   0.0  0
 H1U  CONST_25  C23  C11  C8   C4    180.00   0.0  0
 H1U  CONST_26  C22  C12  C10  C6      0.00   0.0  0
 H1U  CONST_27  C24  C14  C12  C10   180.00   0.0  0
 H1U  CONST_28  C24  C14  N26  C13   180.00   0.0  0
 H1U  CONST_29  C22  C12  C10  C13   180.00   0.0  0
 H1U  CONST_30  N26  C14  C12  C22   180.00   0.0  0
 H1U  CONST_31  H7   C7   C3   C1    180.00   0.0  0
 H1U  CONST_32  H8   C8   C4   C1    180.00   0.0  0
 H1U  CONST_33  H9   C9   C5   C2    180.00   0.0  0
 H1U  CONST_34  H4   C4   C1   C3    180.00   0.0  0
 H1U  CONST_35  H3   C3   C1   C4    180.00   0.0  0
 H1U  CONST_36  H6   C6   C2   C5    180.00   0.0  0
 H1U  CONST_37  H5   C5   C2   C6    180.00   0.0  0
 H1U  CONST_38  H1   C1   C3   C7    180.00   0.0  0
 H1U  CONST_39  H8   C8   C11  C7    180.00   0.0  0
 H1U  CONST_40  H1   C1   C4   C8    180.00   0.0  0
 H1U  CONST_41  H7   C7   C11  C8    180.00   0.0  0
 H1U  CONST_42  H31  N26  C13  C9      0.00   0.0  0
 H1U  CONST_43  H2   C2   C5   C9    180.00   0.0  0
 H1U  CONST_44  H31  N26  C13  C10   180.00   0.0  0
 H1U  CONST_45  H9   C9   C13  C10   180.00   0.0  0
 H1U  CONST_46  H2   C2   C6   C10   180.00   0.0  0
 H1U  CONST_47  H3   C3   C7   C11   180.00   0.0  0
 H1U  CONST_48  H4   C4   C8   C11   180.00   0.0  0
 H1U  CONST_49  H31  N26  C14  C12   180.00   0.0  0
 H1U  CONST_50  H6   C6   C10  C12     0.00   0.0  0
 H1U  CONST_51  H6   C6   C10  C13   180.00   0.0  0
 H1U  CONST_52  H5   C5   C9   C13   180.00   0.0  0
 H1U  CONST_53  H9   C9   C13  N26     0.00   0.0  0
 H1U  Var_01    N28  C23  C11  C7    133.63  30.0  2
 H1U  Var_02    N28  C23  C11  C8    -47.35  30.0  2
 H1U  Var_03    C25  C22  C12  C10    80.45  30.0  2
 H1U  Var_04    N27  C24  C14  C12  -145.55  30.0  1
 H1U  Var_05    C21  N27  C24  C14  -165.49  30.0  2
 H1U  Var_06    C25  C22  C12  C14   -98.12  30.0  2
 H1U  Var_07    N27  C24  C14  N26    36.83  30.0  1
 H1U  Var_08    H25  C23  C11  C7   -107.44  30.0  2
 H1U  Var_09    H26  C23  C11  C7      7.73  30.0  2
 H1U  Var_10    H25  C23  C11  C8     71.59  30.0  2
 H1U  Var_11    H26  C23  C11  C8   -173.25  30.0  2
 H1U  Var_12    H23  C22  C12  C10   -40.88  30.0  2
 H1U  Var_13    H24  C22  C12  C10  -157.59  30.0  2
 H1U  Var_14    H27  C24  C14  C12    96.24  30.0  1
 H1U  Var_15    H28  C24  C14  C12   -18.67  30.0  1
 H1U  Var_16    H23  C22  C12  C14   140.55  30.0  2
 H1U  Var_17    H24  C22  C12  C14    23.84  30.0  2
 H1U  Var_18    H27  C24  C14  N26   -81.37  30.0  1
 H1U  Var_19    H28  C24  C14  N26   163.71  30.0  1
 H1U  Var_20    C25  N28  C23  C11   177.51  30.0  3
 H1U  Var_21    N28  C25  C22  C12  -179.57  30.0  3
 H1U  Var_22    H34  N28  C23  C11   -61.25  30.0  3
 H1U  Var_23    H29  C25  C22  C12    61.20  30.0  3
 H1U  Var_24    H30  C25  C22  C12   -54.63  30.0  3
 H1U  Var_25    H32  N27  C24  C14    71.20  30.0  2
 H1U  Var_26    H27  C24  N27  C21   -46.29  30.0  3
 H1U  Var_27    H28  C24  N27  C21    71.17  30.0  3
 H1U  Var_28    C23  N28  C25  C22  -179.35  30.0  1
 H1U  Var_29    H34  N28  C25  C22    59.55  30.0  1
 H1U  Var_30    H29  C25  N28  C23   -59.70  30.0  3
 H1U  Var_31    H30  C25  N28  C23    57.62  30.0  3
 H1U  Var_32    H25  C23  N28  C25    57.78  30.0  2
 H1U  Var_33    H26  C23  N28  C25   -58.78  30.0  2
 H1U  Var_34    H23  C22  C25  N28   -57.91  30.0  1
 H1U  Var_35    H24  C22  C25  N28    57.37  30.0  1

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
 H1U  chir_01  C21  C19  C20  N27  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
 H1U  plan-1  C1   0.020
 H1U  plan-1  C3   0.020
 H1U  plan-1  C4   0.020
 H1U  plan-1  C7   0.020
 H1U  plan-1  C8   0.020
 H1U  plan-1  C11  0.020
 H1U  plan-1  C23  0.020
 H1U  plan-1  H1   0.020
 H1U  plan-1  H3   0.020
 H1U  plan-1  H4   0.020
 H1U  plan-1  H7   0.020
 H1U  plan-1  H8   0.020
 H1U  plan-2  C2   0.020
 H1U  plan-2  C5   0.020
 H1U  plan-2  C6   0.020
 H1U  plan-2  C9   0.020
 H1U  plan-2  C10  0.020
 H1U  plan-2  C12  0.020
 H1U  plan-2  C13  0.020
 H1U  plan-2  C14  0.020
 H1U  plan-2  C22  0.020
 H1U  plan-2  C24  0.020
 H1U  plan-2  N26  0.020
 H1U  plan-2  H2   0.020
 H1U  plan-2  H5   0.020
 H1U  plan-2  H6   0.020
 H1U  plan-2  H9   0.020
 H1U  plan-2  H31  0.020

