# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:30:29 2022
#   Inital geometry file: a 192 line input string
#   Ligand name: tert-butyl {(1S)-2-[(1R,2S,5S)-2-{[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-1-cyclohexyl-2-oxoethyl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](CC4CCC4)C(=O)C(N)=O)C3(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
 HU1  HU1  'tert-butyl {(1S)-2-[(1R,2S,5S)-2-{[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-1-cyclohexyl-2-oxoethyl}carbamate'  ligand  85  39  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HU1
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
 HU1  C1    C  C     0   0.768   4.1408   0.2372   0.3333
 HU1  O2    O  O     0  -0.508   4.1653   0.7997  -0.7431
 HU1  O3    O  O2    0  -0.503   4.8981   0.5345   1.3865
 HU1  C4    C  CT    0   0.189   5.8596   1.6246   1.3790
 HU1  C5    C  CH3   0  -0.673   5.1634   2.9636   1.1648
 HU1  C6    C  CH3   0  -0.659   6.4522   1.5665   2.7817
 HU1  C7    C  CH3   0  -0.671   6.9521   1.3840   0.3443
 HU1  N8    N  NH1   0  -0.657   3.3360  -0.8119   0.6178
 HU1  C9    C  CH1   0  -0.177   2.3058  -1.2495  -0.2947
 HU1  C10   C  CH1   0  -0.250   1.9979  -2.7375  -0.0989
 HU1  C11   C  CH2   0  -0.447   0.8873  -3.1903  -1.0491
 HU1  C12   C  CH2   0  -0.411   3.2479  -3.5934  -0.3110
 HU1  C13   C  CH2   0  -0.428   0.5807  -4.6750  -0.8837
 HU1  C14   C  CH2   0  -0.433   2.9444  -5.0791  -0.1461
 HU1  C15   C  CH2   0  -0.429   1.8270  -5.5302  -1.0797
 HU1  C16   C  C     0   0.573   1.0530  -0.4072  -0.0383
 HU1  O17   O  O     0  -0.493   0.5329  -0.4224   1.0714
 HU1  N18   N  NR5   0  -0.474   0.5692   0.3583  -1.0285
 HU1  C19   C  CH2   0  -0.287   1.0179   0.3971  -2.4196
 HU1  C20   C  CR15  0  -0.197  -0.6207   1.1483  -0.7867
 HU1  C21   C  CR15  0  -0.272  -0.7830   1.9893  -2.0350
 HU1  C22   C  CR15  0  -0.265   0.2329   1.5261  -3.0378
 HU1  C23   C  CT    0  -0.000   0.3373   2.9037  -2.4437
 HU1  C24   C  CH3   0  -0.658  -0.0726   4.0377  -3.3562
 HU1  C25   C  CH3   0  -0.691   1.4450   3.2919  -1.4913
 HU1  C26   C  C     0   0.579  -1.8475   0.2565  -0.6411
 HU1  O27   O  O     0  -0.478  -1.9703  -0.7796  -1.2727
 HU1  N28   N  NH1   0  -0.624  -2.7921   0.7372   0.1809
 HU1  C29   C  CH1   0  -0.185  -4.0810   0.1197   0.3202
 HU1  C30   C  CH2   0  -0.466  -4.7047   0.4856   1.6724
 HU1  C31   C  C     0  -0.213  -3.8969  -0.0452   2.8415
 HU1  C32   C  C     0  -0.452  -2.5846   0.6468   3.2703
 HU1  C33   C  C     0  -0.434  -4.4328   0.2054   4.2645
 HU1  C34   C  C     0  -0.453  -2.9768   0.3801   4.7354
 HU1  C36   C  C     0   0.291  -4.9912   0.5403  -0.8187
 HU1  O37   O  O     0  -0.456  -6.3654  -1.3902  -0.4653
 HU1  N38   N  NH2   0  -0.788  -7.0817   0.1674  -1.9534
 HU1  C39   C  C     0   0.459  -6.2339  -0.3337  -1.0607
 HU1  H51   H  HCH3  0   0.234   4.3529   3.1029   1.8821
 HU1  H52   H  HCH3  0   0.234   5.8837   3.7682   1.3183
 HU1  H53   H  HCH3  0   0.249   4.7615   3.0658   0.1594
 HU1  H61   H  HCH3  0   0.237   6.9304   0.6041   2.9705
 HU1  H62   H  HCH3  0   0.231   7.2084   2.3425   2.8995
 HU1  H63   H  HCH3  0   0.237   5.6872   1.7266   3.5431
 HU1  H71   H  HCH3  0   0.246   6.5794   1.4567  -0.6747
 HU1  H72   H  HCH3  0   0.234   7.7318   2.1360   0.4698
 HU1  H73   H  HCH3  0   0.234   7.4119   0.4040   0.4808
 HU1  HN8   H  HNH1  0   0.396   3.2876  -1.1361   1.5718
 HU1  H9    H  HCH1  0   0.271   2.6798  -1.1171  -1.3097
 HU1  H10   H  HCH1  0   0.226   1.6485  -2.8810   0.9322
 HU1  H111  H  HCH2  0   0.252  -0.0247  -2.6096  -0.8931
 HU1  H112  H  HCH2  0   0.211   1.2054  -2.9974  -2.0814
 HU1  H121  H  HCH2  0   0.210   3.6341  -3.4096  -1.3209
 HU1  H122  H  HCH2  0   0.234   4.0379  -3.2989   0.3826
 HU1  H131  H  HCH2  0   0.211   0.1810  -4.8471   0.1218
 HU1  H132  H  HCH2  0   0.229  -0.2026  -4.9724  -1.5847
 HU1  H141  H  HCH2  0   0.228   3.8497  -5.6639  -0.3253
 HU1  H142  H  HCH2  0   0.211   2.6486  -5.2730   0.8908
 HU1  H151  H  HCH2  0   0.227   1.5937  -6.5843  -0.9095
 HU1  H152  H  HCH2  0   0.209   2.1656  -5.4486  -2.1184
 HU1  H191  H  HCH2  0   0.261   2.0948   0.5606  -2.4729
 HU1  H192  H  HCH2  0   0.259   0.7853  -0.5390  -2.9327
 HU1  H20   H  HCR5  0   0.281  -0.4913   1.7631   0.1096
 HU1  H21   H  HCR5  0   0.272  -1.7943   2.2504  -2.3272
 HU1  H22   H  HCR5  0   0.265  -0.0195   1.4260  -4.0867
 HU1  H241  H  HCH3  0   0.230  -0.4388   4.8886  -2.7782
 HU1  H242  H  HCH3  0   0.230   0.7770   4.3807  -3.9500
 HU1  H243  H  HCH3  0   0.229  -0.8634   3.7434  -4.0481
 HU1  H251  H  HCH3  0   0.249   1.8810   2.4569  -0.9472
 HU1  H252  H  HCH3  0   0.231   2.2555   3.7698  -2.0449
 HU1  H253  H  HCH3  0   0.230   1.0808   4.0155  -0.7591
 HU1  HN28  H  HNH1  0   0.406  -2.6389   1.6268   0.6293
 HU1  H29   H  HCH1  0   0.289  -3.9599  -0.9650   0.2835
 HU1  H301  H  HCH2  0   0.242  -4.8096   1.5735   1.7500
 HU1  H302  H  HCH2  0   0.265  -5.7137   0.0718   1.7222
 HU1  H31   H  H     0   0.235  -3.7185  -1.1165   2.7019
 HU1  H321  H  H     0   0.240  -1.6445   0.2417   2.8962
 HU1  H322  H  H     0   0.216  -2.6133   1.7170   3.0484
 HU1  H331  H  H     0   0.221  -4.9867   1.1459   4.3187
 HU1  H332  H  H     0   0.229  -5.0361  -0.5780   4.7247
 HU1  H341  H  H     0   0.225  -2.5570  -0.5581   5.1010
 HU1  H342  H  H     0   0.227  -2.7704   1.1604   5.4681
 HU1  H381  H  HNH2  0   0.417  -6.9017   1.0428  -2.4165
 HU1  H382  H  HNH2  0   0.415  -7.9188  -0.3345  -2.2030
 HU1  O35   O  O     0  -0.344  -4.7731   1.4983  -1.5132

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
 HU1  C1   N8    single  1.352  0.020  1.352
 HU1  C1   O3    single  1.331  0.020  1.331
 HU1  C1   O2    double  1.215  0.020  1.215
 HU1  O3   C4    single  1.454  0.020  1.454
 HU1  C4   C5    single  1.524  0.020  1.524
 HU1  C4   C6    single  1.524  0.020  1.524
 HU1  C4   C7    single  1.524  0.020  1.524
 HU1  C5   H51   single  0.970  0.020  1.090
 HU1  C5   H52   single  0.970  0.020  1.090
 HU1  C5   H53   single  0.970  0.020  1.090
 HU1  C6   H61   single  0.970  0.020  1.090
 HU1  C6   H62   single  0.970  0.020  1.090
 HU1  C6   H63   single  0.970  0.020  1.090
 HU1  C7   H71   single  0.970  0.020  1.090
 HU1  C7   H72   single  0.970  0.020  1.090
 HU1  C7   H73   single  0.970  0.020  1.090
 HU1  N8   C9    single  1.444  0.020  1.444
 HU1  N8   HN8   single  0.860  0.020  1.020
 HU1  C9   C10   single  1.532  0.020  1.532
 HU1  C9   C16   single  1.531  0.020  1.531
 HU1  C9   H9    single  0.970  0.020  1.090
 HU1  C10  C12   single  1.530  0.020  1.530
 HU1  C10  C11   single  1.530  0.020  1.530
 HU1  C10  H10   single  0.970  0.020  1.090
 HU1  C11  C13   single  1.525  0.020  1.525
 HU1  C11  H111  single  0.970  0.020  1.090
 HU1  C11  H112  single  0.970  0.020  1.090
 HU1  C12  C14   single  1.525  0.020  1.525
 HU1  C12  H121  single  0.970  0.020  1.090
 HU1  C12  H122  single  0.970  0.020  1.090
 HU1  C13  C15   single  1.524  0.020  1.524
 HU1  C13  H131  single  0.970  0.020  1.090
 HU1  C13  H132  single  0.970  0.020  1.090
 HU1  C14  C15   single  1.524  0.020  1.524
 HU1  C14  H141  single  0.970  0.020  1.090
 HU1  C14  H142  single  0.970  0.020  1.090
 HU1  C15  H151  single  0.970  0.020  1.090
 HU1  C15  H152  single  0.970  0.020  1.090
 HU1  C16  O17   double  1.226  0.020  1.226
 HU1  C16  N18   single  1.342  0.020  1.342
 HU1  N18  C19   single  1.462  0.020  1.462
 HU1  N18  C20   single  1.449  0.020  1.449
 HU1  C19  C22   single  1.508  0.020  1.508
 HU1  C19  H191  single  0.970  0.020  1.090
 HU1  C19  H192  single  0.970  0.020  1.090
 HU1  C20  C26   single  1.524  0.020  1.524
 HU1  C20  C21   single  1.514  0.020  1.514
 HU1  C20  H20   single  0.970  0.020  1.090
 HU1  C21  C22   single  1.501  0.020  1.501
 HU1  C21  C23   single  1.503  0.020  1.503
 HU1  C21  H21   single  0.970  0.020  1.090
 HU1  C22  C23   single  1.504  0.020  1.504
 HU1  C22  H22   single  0.970  0.020  1.090
 HU1  C23  C25   single  1.512  0.020  1.512
 HU1  C23  C24   single  1.512  0.020  1.512
 HU1  C24  H241  single  0.970  0.020  1.090
 HU1  C24  H242  single  0.970  0.020  1.090
 HU1  C24  H243  single  0.970  0.020  1.090
 HU1  C25  H251  single  0.970  0.020  1.090
 HU1  C25  H252  single  0.970  0.020  1.090
 HU1  C25  H253  single  0.970  0.020  1.090
 HU1  C26  O27   double  1.220  0.020  1.220
 HU1  C26  N28   single  1.341  0.020  1.341
 HU1  N28  C29   single  1.436  0.020  1.436
 HU1  N28  HN28  single  0.860  0.020  1.020
 HU1  C29  C30   single  1.533  0.020  1.533
 HU1  C29  C36   single  1.517  0.020  1.517
 HU1  C29  H29   single  0.970  0.020  1.090
 HU1  C30  C31   single  1.517  0.020  1.517
 HU1  C30  H301  single  0.970  0.020  1.090
 HU1  C30  H302  single  0.970  0.020  1.090
 HU1  C31  C33   single  1.541  0.020  1.541
 HU1  C31  C32   single  1.544  0.020  1.544
 HU1  C31  H31   single  0.970  0.020  1.090
 HU1  C32  C34   single  1.540  0.020  1.540
 HU1  C32  H321  single  0.970  0.020  1.090
 HU1  C32  H322  single  0.970  0.020  1.090
 HU1  C33  C34   single  1.540  0.020  1.540
 HU1  C33  H331  single  0.970  0.020  1.090
 HU1  C33  H332  single  0.970  0.020  1.090
 HU1  C34  H341  single  0.970  0.020  1.090
 HU1  C34  H342  single  0.970  0.020  1.090
 HU1  O35  C36   double  1.203  0.020  1.203
 HU1  C36  C39   single  1.538  0.020  1.538
 HU1  O37  C39   double  1.220  0.020  1.220
 HU1  N38  C39   single  1.329  0.020  1.329
 HU1  N38  H381  single  0.860  0.020  1.020
 HU1  N38  H382  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
 HU1  N8    C1   O3    110.21  3.000
 HU1  O3    C1   O2    125.90  3.000
 HU1  N8    C1   O2    123.89  3.000
 HU1  C4    O3   C1    122.67  3.000
 HU1  C7    C4   C6    109.89  3.000
 HU1  C7    C4   C5    111.76  3.000
 HU1  C6    C4   C5    109.90  3.000
 HU1  C7    C4   O3    111.06  3.000
 HU1  C6    C4   O3    102.94  3.000
 HU1  C5    C4   O3    110.94  3.000
 HU1  H53   C5   H52   107.75  3.000
 HU1  H53   C5   H51   108.74  3.000
 HU1  H52   C5   H51   107.69  3.000
 HU1  H53   C5   C4    112.41  3.000
 HU1  H52   C5   C4    109.06  3.000
 HU1  H51   C5   C4    111.04  3.000
 HU1  H63   C6   H62   107.85  3.000
 HU1  H63   C6   H61   108.42  3.000
 HU1  H62   C6   H61   107.77  3.000
 HU1  H63   C6   C4    111.35  3.000
 HU1  H62   C6   C4    110.01  3.000
 HU1  H61   C6   C4    111.30  3.000
 HU1  H73   C7   H72   107.68  3.000
 HU1  H73   C7   H71   108.77  3.000
 HU1  H72   C7   H71   107.87  3.000
 HU1  H73   C7   C4    111.03  3.000
 HU1  H72   C7   C4    109.00  3.000
 HU1  H71   C7   C4    112.33  3.000
 HU1  HN8   N8   C9    117.77  3.000
 HU1  HN8   N8   C1    118.48  3.000
 HU1  C9    N8   C1    121.78  3.000
 HU1  H9    C9   C16   111.71  3.000
 HU1  H9    C9   C10   107.81  3.000
 HU1  C16   C9   C10   110.39  3.000
 HU1  H9    C9   N8    107.87  3.000
 HU1  C16   C9   N8    108.13  3.000
 HU1  C10   C9   N8    110.91  3.000
 HU1  H10   C10  C12   108.49  3.000
 HU1  H10   C10  C11   108.26  3.000
 HU1  C12   C10  C11   109.96  3.000
 HU1  H10   C10  C9    108.11  3.000
 HU1  C11   C10  C9    110.73  3.000
 HU1  C12   C10  C9    111.19  3.000
 HU1  H112  C11  H111  106.43  3.000
 HU1  H112  C11  C13   109.36  3.000
 HU1  H111  C11  C13   109.52  3.000
 HU1  H112  C11  C10   108.77  3.000
 HU1  H111  C11  C10   111.10  3.000
 HU1  C13   C11  C10   111.51  3.000
 HU1  H122  C12  H121  106.56  3.000
 HU1  H122  C12  C14   109.75  3.000
 HU1  H121  C12  C14   109.44  3.000
 HU1  H122  C12  C10   110.63  3.000
 HU1  H121  C12  C10   108.76  3.000
 HU1  C14   C12  C10   111.56  3.000
 HU1  H132  C13  H131  106.53  3.000
 HU1  H132  C13  C15   110.55  3.000
 HU1  H131  C13  C15   109.16  3.000
 HU1  H132  C13  C11   109.85  3.000
 HU1  H131  C13  C11   109.02  3.000
 HU1  C15   C13  C11   111.59  3.000
 HU1  H142  C14  H141  106.51  3.000
 HU1  H142  C14  C15   109.24  3.000
 HU1  H141  C14  C15   110.40  3.000
 HU1  H142  C14  C12   109.17  3.000
 HU1  H141  C14  C12   109.80  3.000
 HU1  C15   C14  C12   111.58  3.000
 HU1  H152  C15  H151  106.59  3.000
 HU1  H152  C15  C14   109.40  3.000
 HU1  H151  C15  C14   110.28  3.000
 HU1  H152  C15  C13   109.44  3.000
 HU1  H151  C15  C13   110.28  3.000
 HU1  C14   C15  C13   110.77  3.000
 HU1  N18   C16  O17   121.48  3.000
 HU1  N18   C16  C9    119.03  3.000
 HU1  O17   C16  C9    119.47  3.000
 HU1  C20   N18  C19   113.35  3.000
 HU1  C20   N18  C16   118.95  3.000
 HU1  C19   N18  C16   127.34  3.000
 HU1  H192  C19  H191  108.40  3.000
 HU1  H192  C19  C22   109.77  3.000
 HU1  H191  C19  C22   112.45  3.000
 HU1  H192  C19  N18   111.02  3.000
 HU1  H191  C19  N18   110.70  3.000
 HU1  C22   C19  N18   104.49  3.000
 HU1  H20   C20  C26   110.22  3.000
 HU1  H20   C20  C21   112.08  3.000
 HU1  C26   C20  C21   108.52  3.000
 HU1  H20   C20  N18   110.24  3.000
 HU1  C21   C20  N18   104.68  3.000
 HU1  C26   C20  N18   110.98  3.000
 HU1  H21   C21  C23   118.39  3.000
 HU1  H21   C21  C22   121.70  3.000
 HU1  C23   C21  C22    60.10  3.000
 HU1  H21   C21  C20   117.12  3.000
 HU1  C23   C21  C20   118.84  3.000
 HU1  C22   C21  C20   107.88  3.000
 HU1  H22   C22  C23   118.90  3.000
 HU1  H22   C22  C21   121.19  3.000
 HU1  C23   C22  C21    60.02  3.000
 HU1  H22   C22  C19   116.68  3.000
 HU1  C23   C22  C19   119.20  3.000
 HU1  C21   C22  C19   108.03  3.000
 HU1  C25   C23  C24   112.73  3.000
 HU1  C24   C23  C22   115.45  3.000
 HU1  C25   C23  C22   122.35  3.000
 HU1  C24   C23  C21   114.73  3.000
 HU1  C25   C23  C21   122.09  3.000
 HU1  C22   C23  C21    59.89  3.000
 HU1  H243  C24  H242  107.69  3.000
 HU1  H243  C24  H241  107.62  3.000
 HU1  H242  C24  H241  107.70  3.000
 HU1  H243  C24  C23   112.14  3.000
 HU1  H242  C24  C23   110.66  3.000
 HU1  H241  C24  C23   110.85  3.000
 HU1  H253  C25  H252  107.31  3.000
 HU1  H253  C25  H251  107.88  3.000
 HU1  H252  C25  H251  106.98  3.000
 HU1  H253  C25  C23   110.38  3.000
 HU1  H252  C25  C23   109.69  3.000
 HU1  H251  C25  C23   114.32  3.000
 HU1  N28   C26  O27   123.43  3.000
 HU1  N28   C26  C20   114.57  3.000
 HU1  O27   C26  C20   121.93  3.000
 HU1  HN28  N28  C29   118.22  3.000
 HU1  HN28  N28  C26   118.82  3.000
 HU1  C29   N28  C26   122.51  3.000
 HU1  H29   C29  C36   108.46  3.000
 HU1  H29   C29  C30   108.17  3.000
 HU1  C36   C29  C30   110.59  3.000
 HU1  H29   C29  N28   108.92  3.000
 HU1  C36   C29  N28   110.27  3.000
 HU1  C30   C29  N28   110.36  3.000
 HU1  H302  C30  H301  106.54  3.000
 HU1  H302  C30  C31   108.93  3.000
 HU1  H301  C30  C31   110.11  3.000
 HU1  H302  C30  C29   109.00  3.000
 HU1  H301  C30  C29   109.77  3.000
 HU1  C31   C30  C29   112.30  3.000
 HU1  H31   C31  C33   109.48  3.000
 HU1  H31   C31  C32   109.60  3.000
 HU1  C33   C31  C32    88.07  3.000
 HU1  H31   C31  C30   109.32  3.000
 HU1  C32   C31  C30   120.65  3.000
 HU1  C33   C31  C30   118.00  3.000
 HU1  H322  C32  H321  108.47  3.000
 HU1  H322  C32  C34   110.85  3.000
 HU1  H321  C32  C34   118.81  3.000
 HU1  H322  C32  C31   111.09  3.000
 HU1  H321  C32  C31   118.11  3.000
 HU1  C34   C32  C31    88.29  3.000
 HU1  H332  C33  H331  108.48  3.000
 HU1  H332  C33  C34   118.38  3.000
 HU1  H331  C33  C34   111.49  3.000
 HU1  H332  C33  C31   117.73  3.000
 HU1  H331  C33  C31   111.23  3.000
 HU1  C34   C33  C31    88.39  3.000
 HU1  H342  C34  H341  108.51  3.000
 HU1  H342  C34  C33   117.76  3.000
 HU1  H341  C34  C33   111.63  3.000
 HU1  H342  C34  C32   117.86  3.000
 HU1  H341  C34  C32   111.70  3.000
 HU1  C33   C34  C32    88.26  3.000
 HU1  C39   C36  O35   120.53  3.000
 HU1  C39   C36  C29   116.43  3.000
 HU1  O35   C36  C29   123.04  3.000
 HU1  H382  N38  H381  117.90  3.000
 HU1  H382  N38  C39   120.57  3.000
 HU1  H381  N38  C39   121.52  3.000
 HU1  N38   C39  O37   125.84  3.000
 HU1  N38   C39  C36   114.00  3.000
 HU1  O37   C39  C36   120.16  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
 HU1  CONST_01  C19   N18  C16  C9      0.00   0.0  0
 HU1  CONST_02  C20   N18  C16  C9    180.00   0.0  0
 HU1  CONST_03  C19   N18  C16  O17   180.00   0.0  0
 HU1  CONST_04  C20   N18  C16  O17     0.00   0.0  0
 HU1  CONST_05  C29   N28  C26  C20   180.00   0.0  0
 HU1  CONST_06  HN28  N28  C26  C20     0.00   0.0  0
 HU1  CONST_07  C29   N28  C26  O27     0.00   0.0  0
 HU1  CONST_08  N38   C39  C36  C29   180.00   0.0  0
 HU1  CONST_09  H381  N38  C39  C36     0.00   0.0  0
 HU1  CONST_10  H382  N38  C39  C36   180.00   0.0  0
 HU1  Var_01    C15   C14  C12  C10    56.00  30.0  1
 HU1  Var_02    C15   C13  C11  C10   -56.10  30.0  1
 HU1  Var_03    C14   C15  C13  C11    54.93  30.0  1
 HU1  Var_04    C21   C22  C19  N18    -7.51  30.0  1
 HU1  Var_05    C20   C21  C22  C19     0.33  30.0  1
 HU1  Var_06    C22   C19  N18  C20    12.79  30.0  1
 HU1  Var_07    C32   C34  C33  C31    19.85  30.0  1
 HU1  Var_08    H251  C25  C23  C21    47.35  30.0  3
 HU1  Var_09    H241  C24  C23  C21    85.36  30.0  3
 HU1  Var_10    C5    C4   O3   C1     62.10  30.0  3
 HU1  Var_11    C9    N8   C1   O2     -8.00  30.0  2
 HU1  Var_12    N8    C1   O3   C4   -179.70  30.0  1
 HU1  Var_13    H51   C5   C4   O3     52.78  30.0  3
 HU1  Var_14    H61   C6   C4   O3     60.01  30.0  3
 HU1  Var_15    H71   C7   C4   O3     69.07  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
 HU1  chir_01  C9   N8   C10  C16  negativ
 HU1  chir_02  C10  C11  C12  C9   negativ
 HU1  chir_03  C20  N18  C26  C21  positiv
 HU1  chir_06  C29  N28  C30  C36  negativ
 HU1  chir_07  C31  C30  C33  C32  positiv
 HU1  chir_08  C21  C20  C22  C23  both
 HU1  chir_09  C22  C19  C21  C23  both

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
 HU1  plan-1  C9    0.020
 HU1  plan-1  C16   0.020
 HU1  plan-1  O17   0.020
 HU1  plan-1  N18   0.020
 HU1  plan-1  C19   0.020
 HU1  plan-1  C20   0.020
 HU1  plan-2  C20   0.020
 HU1  plan-2  C26   0.020
 HU1  plan-2  O27   0.020
 HU1  plan-2  N28   0.020
 HU1  plan-2  C29   0.020
 HU1  plan-2  HN28  0.020
 HU1  plan-3  C29   0.020
 HU1  plan-3  C36   0.020
 HU1  plan-3  O37   0.020
 HU1  plan-3  N38   0.020
 HU1  plan-3  C39   0.020
 HU1  plan-3  H381  0.020
 HU1  plan-3  H382  0.020
 HU1  plan-3  O35   0.020
 HU1  plan-4  C1    0.020
 HU1  plan-4  O2    0.020
 HU1  plan-4  O3    0.020
 HU1  plan-4  N8    0.020

