# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:30:00 2022
#   Inital geometry file: a 186 line input string
#   Ligand name: (1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CCC3)C(=O)C(N)=O)C2(C)C)C(C)(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
 HU5  HU5  (1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide  ligand  82  37  .  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_HU5
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
 HU5  C1    C  C     0   0.753   4.1201   0.4307   0.2300
 HU5  O2    O  O     0  -0.526   4.0711  -0.7752   0.0121
 HU5  N3    N  NH1   0  -0.697   4.8707   1.2996  -0.4851
 HU5  C4    C  CT    0   0.105   5.7809   0.9480  -1.5772
 HU5  C5    C  CH3   0  -0.640   6.9264   0.0622  -1.0821
 HU5  C6    C  CH3   0  -0.644   5.0297   0.2645  -2.7214
 HU5  C7    C  CH3   0  -0.679   6.3518   2.2707  -2.0873
 HU5  N8    N  NH1   0  -0.681   3.4105   1.0058   1.2557
 HU5  C9    C  CH1   0  -0.149   2.3480   0.2575   1.8848
 HU5  C10   C  CT    0  -0.115   1.9392   0.8899   3.2409
 HU5  C11   C  CH3   0  -0.634   3.1511   0.8460   4.1754
 HU5  C12   C  CH3   0  -0.656   1.4670   2.3414   3.1129
 HU5  C13   C  CH3   0  -0.672   0.8169   0.0558   3.8622
 HU5  C14   C  C     0   0.570   1.1770   0.1409   0.9049
 HU5  O15   O  O     0  -0.493   0.7479   1.1367   0.3327
 HU5  N16   N  NT    0  -0.469   0.6477  -1.0711   0.6652
 HU5  C17   C  CH2   0  -0.287   1.0779  -2.3556   1.2128
 HU5  C18   C  CH1   0  -0.198  -0.4603  -1.1707  -0.2617
 HU5  C19   C  CH1   0  -0.274  -0.6728  -2.6570  -0.4563
 HU5  C20   C  CH1   0  -0.266   0.2821  -3.3827   0.4462
 HU5  C21   C  CT    0   0.004   0.4458  -3.4701  -1.0454
 HU5  C22   C  CH3   0  -0.661   0.0223  -4.7808  -1.6686
 HU5  C23   C  CH3   0  -0.697   1.6102  -2.8185  -1.7528
 HU5  C24   C  C     0   0.581  -1.7235  -0.5534   0.3258
 HU5  O25   O  O     0  -0.477  -1.9756  -0.5851   1.5180
 HU5  N26   N  NH1   0  -0.628  -2.5544  -0.0260  -0.5860
 HU5  C27   C  CH1   0  -0.175  -3.8557   0.4747  -0.2432
 HU5  C28   C  CH2   0  -0.475  -4.3886   1.3750  -1.3652
 HU5  C29   C  C     0  -0.213  -3.5464   2.6225  -1.5603
 HU5  C30   C  C     0  -0.453  -2.1551   2.5445  -2.2256
 HU5  C31   C  C     0  -0.434  -3.9635   3.6053  -2.6713
 HU5  C32   C  C     0  -0.453  -2.4697   3.8761  -2.9316
 HU5  C34   C  C     0   0.290  -4.8122  -0.6752   0.0109
 HU5  O35   O  O     0  -0.456  -6.2365   0.7702   1.2851
 HU5  N36   N  NH2   0  -0.788  -6.9641  -1.3385   0.8652
 HU5  C37   C  C     0   0.459  -6.0946  -0.3360   0.7909
 HU5  HN3   H  HNH1  0   0.390   4.9144   2.2530  -0.1628
 HU5  H51   H  HCH3  0   0.235   6.5650  -0.9035  -0.7323
 HU5  H52   H  HCH3  0   0.221   7.6404  -0.1180  -1.8880
 HU5  H53   H  HCH3  0   0.223   7.4635   0.5451  -0.2635
 HU5  H61   H  HCH3  0   0.223   4.1936   0.8813  -3.0557
 HU5  H62   H  HCH3  0   0.220   5.6998   0.1228  -3.5710
 HU5  H63   H  HCH3  0   0.244   4.6392  -0.7080  -2.4294
 HU5  H71   H  HCH3  0   0.235   6.8826   2.8085  -1.2987
 HU5  H72   H  HCH3  0   0.240   7.0577   2.0867  -2.8964
 HU5  H73   H  HCH3  0   0.237   5.5617   2.9193  -2.4707
 HU5  HN8   H  HNH1  0   0.386   3.2768   2.0047   1.2144
 HU5  H9    H  HCH1  0   0.268   2.7404  -0.7332   2.1171
 HU5  H111  H  HCH3  0   0.230   3.9840   1.4375   3.7945
 HU5  H112  H  HCH3  0   0.228   2.8799   1.2439   5.1551
 HU5  H113  H  HCH3  0   0.224   3.5051  -0.1770   4.3208
 HU5  H121  H  HCH3  0   0.240   0.5920   2.4392   2.4733
 HU5  H122  H  HCH3  0   0.230   1.2034   2.7225   4.1012
 HU5  H123  H  HCH3  0   0.220   2.2449   3.0025   2.7239
 HU5  H131  H  HCH3  0   0.226   1.1384  -0.9725   4.0409
 HU5  H132  H  HCH3  0   0.235   0.5343   0.4798   4.8273
 HU5  H133  H  HCH3  0   0.250  -0.0786   0.0245   3.2402
 HU5  H171  H  HCH2  0   0.258   2.1548  -2.4813   1.0851
 HU5  H172  H  HCH2  0   0.258   0.8485  -2.4333   2.2772
 HU5  H18   H  HCH1  0   0.276  -0.2079  -0.6701  -1.2026
 HU5  H19   H  HCH1  0   0.271  -1.6918  -2.9992  -0.5997
 HU5  H20   H  HCH1  0   0.264  -0.0266  -4.2690   0.9875
 HU5  H221  H  HCH3  0   0.230  -0.2623  -4.6432  -2.7138
 HU5  H222  H  HCH3  0   0.230   0.8385  -5.5050  -1.6386
 HU5  H223  H  HCH3  0   0.229  -0.8300  -5.2204  -1.1479
 HU5  H231  H  HCH3  0   0.257   1.9743  -1.9178  -1.2635
 HU5  H232  H  HCH3  0   0.230   2.4511  -3.5128  -1.8074
 HU5  H233  H  HCH3  0   0.228   1.3332  -2.5547  -2.7755
 HU5  HN26  H  HNH1  0   0.405  -2.3110  -0.0914  -1.5613
 HU5  H27   H  HCH1  0   0.287  -3.7842   1.0739   0.6679
 HU5  H281  H  HCH2  0   0.243  -4.4426   0.8064  -2.3000
 HU5  H282  H  HCH2  0   0.267  -5.4096   1.6764  -1.1234
 HU5  H29   H  H     0   0.236  -3.4670   3.1568  -0.6080
 HU5  H301  H  H     0   0.238  -1.2809   2.4893  -1.5764
 HU5  H302  H  H     0   0.216  -2.1040   1.7257  -2.9491
 HU5  H311  H  H     0   0.222  -4.4215   3.0743  -3.5091
 HU5  H312  H  H     0   0.230  -4.6039   4.4442  -2.3969
 HU5  H321  H  H     0   0.226  -2.1097   4.7322  -2.3593
 HU5  H322  H  H     0   0.228  -2.1483   3.9919  -3.9666
 HU5  H361  H  HNH2  0   0.417  -6.7736  -2.2316   0.4418
 HU5  H362  H  HNH2  0   0.415  -7.8286  -1.2301   1.3714
 HU5  O33   O  O     0  -0.345  -4.6042  -1.7986  -0.3653

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
 HU5  C1   N8    single  1.373  0.020  1.373
 HU5  C1   N3    single  1.353  0.020  1.353
 HU5  C1   O2    double  1.226  0.020  1.226
 HU5  N3   C4    single  1.465  0.020  1.465
 HU5  N3   HN3   single  0.860  0.020  1.020
 HU5  C4   C6    single  1.530  0.020  1.530
 HU5  C4   C5    single  1.530  0.020  1.530
 HU5  C4   C7    single  1.528  0.020  1.528
 HU5  C5   H51   single  0.970  0.020  1.090
 HU5  C5   H52   single  0.970  0.020  1.090
 HU5  C5   H53   single  0.970  0.020  1.090
 HU5  C6   H61   single  0.970  0.020  1.090
 HU5  C6   H62   single  0.970  0.020  1.090
 HU5  C6   H63   single  0.970  0.020  1.090
 HU5  C7   H71   single  0.970  0.020  1.090
 HU5  C7   H72   single  0.970  0.020  1.090
 HU5  C7   H73   single  0.970  0.020  1.090
 HU5  N8   C9    single  1.444  0.020  1.444
 HU5  N8   HN8   single  0.890  0.020  1.040
 HU5  C9   C10   single  1.551  0.020  1.551
 HU5  C9   C14   single  1.531  0.020  1.531
 HU5  C9   H9    single  0.970  0.020  1.090
 HU5  C10  C12   single  1.532  0.020  1.532
 HU5  C10  C13   single  1.530  0.020  1.530
 HU5  C10  C11   single  1.531  0.020  1.531
 HU5  C11  H111  single  0.970  0.020  1.090
 HU5  C11  H112  single  0.970  0.020  1.090
 HU5  C11  H113  single  0.970  0.020  1.090
 HU5  C12  H121  single  0.970  0.020  1.090
 HU5  C12  H122  single  0.970  0.020  1.090
 HU5  C12  H123  single  0.970  0.020  1.090
 HU5  C13  H131  single  0.970  0.020  1.090
 HU5  C13  H132  single  0.970  0.020  1.090
 HU5  C13  H133  single  0.970  0.020  1.090
 HU5  C14  O15   double  1.226  0.020  1.226
 HU5  C14  N16   single  1.344  0.020  1.344
 HU5  N16  C17   single  1.461  0.020  1.461
 HU5  N16  C18   single  1.448  0.020  1.448
 HU5  C17  C20   single  1.509  0.020  1.509
 HU5  C17  H171  single  0.970  0.020  1.090
 HU5  C17  H172  single  0.970  0.020  1.090
 HU5  C18  C24   single  1.524  0.020  1.524
 HU5  C18  C19   single  1.514  0.020  1.514
 HU5  C18  H18   single  0.970  0.020  1.090
 HU5  C19  C20   single  1.501  0.020  1.501
 HU5  C19  C21   single  1.503  0.020  1.503
 HU5  C19  H19   single  0.970  0.020  1.090
 HU5  C20  C21   single  1.503  0.020  1.503
 HU5  C20  H20   single  0.970  0.020  1.090
 HU5  C21  C23   single  1.510  0.020  1.510
 HU5  C21  C22   single  1.512  0.020  1.512
 HU5  C22  H221  single  0.970  0.020  1.090
 HU5  C22  H222  single  0.970  0.020  1.090
 HU5  C22  H223  single  0.970  0.020  1.090
 HU5  C23  H231  single  0.970  0.020  1.090
 HU5  C23  H232  single  0.970  0.020  1.090
 HU5  C23  H233  single  0.970  0.020  1.090
 HU5  C24  O25   double  1.219  0.020  1.219
 HU5  C24  N26   single  1.342  0.020  1.342
 HU5  N26  C27   single  1.436  0.020  1.436
 HU5  N26  HN26  single  0.860  0.020  1.020
 HU5  C27  C28   single  1.534  0.020  1.534
 HU5  C27  C34   single  1.517  0.020  1.517
 HU5  C27  H27   single  0.970  0.020  1.090
 HU5  C28  C29   single  1.518  0.020  1.518
 HU5  C28  H281  single  0.970  0.020  1.090
 HU5  C28  H282  single  0.970  0.020  1.090
 HU5  C29  C31   single  1.541  0.020  1.541
 HU5  C29  C30   single  1.544  0.020  1.544
 HU5  C29  H29   single  0.970  0.020  1.090
 HU5  C30  C32   single  1.540  0.020  1.540
 HU5  C30  H301  single  0.970  0.020  1.090
 HU5  C30  H302  single  0.970  0.020  1.090
 HU5  C31  C32   single  1.540  0.020  1.540
 HU5  C31  H311  single  0.970  0.020  1.090
 HU5  C31  H312  single  0.970  0.020  1.090
 HU5  C32  H321  single  0.970  0.020  1.090
 HU5  C32  H322  single  0.970  0.020  1.090
 HU5  O33  C34   double  1.203  0.020  1.203
 HU5  C34  C37   single  1.539  0.020  1.539
 HU5  O35  C37   double  1.220  0.020  1.220
 HU5  N36  C37   single  1.329  0.020  1.329
 HU5  N36  H361  single  0.860  0.020  1.020
 HU5  N36  H362  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
 HU5  N8    C1   N3    114.37  3.000
 HU5  N3    C1   O2    124.05  3.000
 HU5  N8    C1   O2    121.58  3.000
 HU5  HN3   N3   C4    116.03  3.000
 HU5  HN3   N3   C1    117.57  3.000
 HU5  C4    N3   C1    125.79  3.000
 HU5  C7    C4   C6    108.69  3.000
 HU5  C7    C4   C5    109.23  3.000
 HU5  C6    C4   C5    110.54  3.000
 HU5  C7    C4   N3    105.85  3.000
 HU5  C5    C4   N3    111.28  3.000
 HU5  C6    C4   N3    111.09  3.000
 HU5  H53   C5   H52   107.74  3.000
 HU5  H53   C5   H51   108.35  3.000
 HU5  H52   C5   H51   107.93  3.000
 HU5  H53   C5   C4    110.79  3.000
 HU5  H52   C5   C4    110.26  3.000
 HU5  H51   C5   C4    111.65  3.000
 HU5  H63   C6   H62   108.26  3.000
 HU5  H63   C6   H61   108.21  3.000
 HU5  H62   C6   H61   107.78  3.000
 HU5  H63   C6   C4    112.02  3.000
 HU5  H62   C6   C4    109.80  3.000
 HU5  H61   C6   C4    110.65  3.000
 HU5  H73   C7   H72   107.97  3.000
 HU5  H73   C7   H71   108.23  3.000
 HU5  H72   C7   H71   107.73  3.000
 HU5  H73   C7   C4    111.17  3.000
 HU5  H72   C7   C4    110.10  3.000
 HU5  H71   C7   C4    111.52  3.000
 HU5  HN8   N8   C9    115.69  3.000
 HU5  HN8   N8   C1    116.91  3.000
 HU5  C9    N8   C1    119.25  3.000
 HU5  H9    C9   C14   110.01  3.000
 HU5  H9    C9   C10   106.20  3.000
 HU5  C14   C9   C10   112.89  3.000
 HU5  H9    C9   N8    107.38  3.000
 HU5  C14   C9   N8    108.87  3.000
 HU5  C10   C9   N8    111.32  3.000
 HU5  C13   C10  C12   108.92  3.000
 HU5  C13   C10  C11   108.49  3.000
 HU5  C12   C10  C11   108.80  3.000
 HU5  C11   C10  C9    108.26  3.000
 HU5  C13   C10  C9    109.03  3.000
 HU5  C12   C10  C9    113.24  3.000
 HU5  H113  C11  H112  107.61  3.000
 HU5  H113  C11  H111  107.88  3.000
 HU5  H112  C11  H111  107.79  3.000
 HU5  H113  C11  C10   111.39  3.000
 HU5  H112  C11  C10   109.92  3.000
 HU5  H111  C11  C10   112.08  3.000
 HU5  H123  C12  H122  106.44  3.000
 HU5  H123  C12  H121  108.00  3.000
 HU5  H122  C12  H121  107.86  3.000
 HU5  H123  C12  C10   112.56  3.000
 HU5  H122  C12  C10   109.24  3.000
 HU5  H121  C12  C10   112.47  3.000
 HU5  H133  C13  H132  107.63  3.000
 HU5  H133  C13  H131  107.93  3.000
 HU5  H132  C13  H131  107.30  3.000
 HU5  H133  C13  C10   112.73  3.000
 HU5  H132  C13  C10   109.71  3.000
 HU5  H131  C13  C10   111.33  3.000
 HU5  N16   C14  O15   120.75  3.000
 HU5  N16   C14  C9    118.95  3.000
 HU5  O15   C14  C9    120.29  3.000
 HU5  C18   N16  C17   113.87  3.000
 HU5  C18   N16  C14   118.53  3.000
 HU5  C17   N16  C14   127.59  3.000
 HU5  H172  C17  H171  108.25  3.000
 HU5  H172  C17  C20   109.65  3.000
 HU5  H171  C17  C20   112.49  3.000
 HU5  H172  C17  N16   111.48  3.000
 HU5  H171  C17  N16   110.35  3.000
 HU5  C20   C17  N16   104.64  3.000
 HU5  H18   C18  C24   109.70  3.000
 HU5  H18   C18  C19   111.75  3.000
 HU5  C24   C18  C19   109.32  3.000
 HU5  H18   C18  N16   110.00  3.000
 HU5  C19   C18  N16   104.91  3.000
 HU5  C24   C18  N16   111.08  3.000
 HU5  H19   C19  C21   118.47  3.000
 HU5  H19   C19  C20   121.65  3.000
 HU5  C21   C19  C20    60.05  3.000
 HU5  H19   C19  C18   117.30  3.000
 HU5  C21   C19  C18   118.49  3.000
 HU5  C20   C19  C18   107.94  3.000
 HU5  H20   C20  C21   118.63  3.000
 HU5  H20   C20  C19   120.97  3.000
 HU5  C21   C20  C19    60.04  3.000
 HU5  H20   C20  C17   116.96  3.000
 HU5  C21   C20  C17   119.11  3.000
 HU5  C19   C20  C17   108.18  3.000
 HU5  C23   C21  C22   113.39  3.000
 HU5  C22   C21  C20   115.40  3.000
 HU5  C23   C21  C20   121.58  3.000
 HU5  C22   C21  C19   114.97  3.000
 HU5  C23   C21  C19   121.60  3.000
 HU5  C20   C21  C19    59.91  3.000
 HU5  H223  C22  H222  107.67  3.000
 HU5  H223  C22  H221  107.69  3.000
 HU5  H222  C22  H221  107.75  3.000
 HU5  H223  C22  C21   111.79  3.000
 HU5  H222  C22  C21   110.76  3.000
 HU5  H221  C22  C21   110.99  3.000
 HU5  H233  C23  H232  107.59  3.000
 HU5  H233  C23  H231  107.83  3.000
 HU5  H232  C23  H231  106.93  3.000
 HU5  H233  C23  C21   110.32  3.000
 HU5  H232  C23  C21   110.05  3.000
 HU5  H231  C23  C21   113.87  3.000
 HU5  N26   C24  O25   123.15  3.000
 HU5  N26   C24  C18   114.25  3.000
 HU5  O25   C24  C18   122.55  3.000
 HU5  HN26  N26  C27   118.22  3.000
 HU5  HN26  N26  C24   118.87  3.000
 HU5  C27   N26  C24   122.42  3.000
 HU5  H27   C27  C34   108.49  3.000
 HU5  H27   C27  C28   108.10  3.000
 HU5  C34   C27  C28   110.38  3.000
 HU5  H27   C27  N26   109.33  3.000
 HU5  C34   C27  N26   110.31  3.000
 HU5  C28   C27  N26   110.17  3.000
 HU5  H282  C28  H281  106.63  3.000
 HU5  H282  C28  C29   108.69  3.000
 HU5  H281  C28  C29   110.14  3.000
 HU5  H282  C28  C27   108.96  3.000
 HU5  H281  C28  C27   109.67  3.000
 HU5  C29   C28  C27   112.56  3.000
 HU5  H29   C29  C31   109.61  3.000
 HU5  H29   C29  C30   109.51  3.000
 HU5  C31   C29  C30    88.02  3.000
 HU5  H29   C29  C28   109.24  3.000
 HU5  C30   C29  C28   120.92  3.000
 HU5  C31   C29  C28   117.83  3.000
 HU5  H302  C30  H301  108.57  3.000
 HU5  H302  C30  C32   110.71  3.000
 HU5  H301  C30  C32   118.73  3.000
 HU5  H302  C30  C29   111.40  3.000
 HU5  H301  C30  C29   117.93  3.000
 HU5  C32   C30  C29    88.26  3.000
 HU5  H312  C31  H311  108.70  3.000
 HU5  H312  C31  C32   118.48  3.000
 HU5  H311  C31  C32   111.25  3.000
 HU5  H312  C31  C29   117.92  3.000
 HU5  H311  C31  C29   110.88  3.000
 HU5  C32   C31  C29    88.37  3.000
 HU5  H322  C32  H321  108.51  3.000
 HU5  H322  C32  C31   117.72  3.000
 HU5  H321  C32  C31   111.68  3.000
 HU5  H322  C32  C30   117.84  3.000
 HU5  H321  C32  C30   111.76  3.000
 HU5  C31   C32  C30    88.20  3.000
 HU5  C37   C34  O33   120.56  3.000
 HU5  C37   C34  C27   116.31  3.000
 HU5  O33   C34  C27   123.12  3.000
 HU5  H362  N36  H361  117.98  3.000
 HU5  H362  N36  C37   120.54  3.000
 HU5  H361  N36  C37   121.46  3.000
 HU5  N36   C37  O35   125.82  3.000
 HU5  N36   C37  C34   114.03  3.000
 HU5  O35   C37  C34   120.14  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
 HU5  CONST_01  C17   N16  C14  C9     0.00   0.0  0
 HU5  CONST_02  C18   N16  C14  C9   180.00   0.0  0
 HU5  CONST_03  C17   N16  C14  O15  180.00   0.0  0
 HU5  CONST_04  C18   N16  C14  O15    0.00   0.0  0
 HU5  CONST_05  C27   N26  C24  C18  180.00   0.0  0
 HU5  CONST_06  HN26  N26  C24  C18    0.00   0.0  0
 HU5  CONST_08  C4    N3   C1   O2     0.00   0.0  0
 HU5  CONST_09  C27   N26  C24  O25    0.00   0.0  0
 HU5  CONST_10  N36   C37  C34  C27  180.00   0.0  0
 HU5  CONST_11  C9    N8   C1   N3   180.00   0.0  0
 HU5  CONST_12  N8    C1   N3   C4   180.00   0.0  0
 HU5  CONST_14  HN3   N3   C1   O2   180.00   0.0  0
 HU5  CONST_15  H361  N36  C37  C34    0.00   0.0  0
 HU5  CONST_16  H362  N36  C37  C34  180.00   0.0  0
 HU5  Var_01    C19   C20  C17  N16   -4.40  30.0  1
 HU5  Var_02    C18   C19  C20  C17    0.60  30.0  1
 HU5  Var_03    C20   C17  N16  C18    7.06  30.0  1
 HU5  Var_04    C30   C32  C31  C29   20.06  30.0  1
 HU5  Var_05    H231  C23  C21  C19   41.08  30.0  3
 HU5  Var_06    H221  C22  C21  C19   87.41  30.0  3
 HU5  Var_07    C6    C4   N3   C1    60.33  30.0  3
 HU5  Var_08    H61   C6   C4   N3    54.23  30.0  3
 HU5  Var_09    H51   C5   C4   N3    64.95  30.0  3
 HU5  Var_10    H71   C7   C4   N3    59.46  30.0  3
 HU5  Var_11    H121  C12  C10  C9    60.66  30.0  3
 HU5  Var_12    H131  C13  C10  C9    60.25  30.0  3
 HU5  Var_13    H111  C11  C10  C9    62.72  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
 HU5  chir_01  C9   N8   C10  C14  negativ
 HU5  chir_02  C18  N16  C24  C19  positiv
 HU5  chir_05  C27  N26  C28  C34  negativ
 HU5  chir_06  C29  C28  C31  C30  positiv
 HU5  chir_07  C19  C18  C20  C21  both
 HU5  chir_08  C20  C17  C19  C21  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
 HU5  plan-1  C1    0.020
 HU5  plan-1  O2    0.020
 HU5  plan-1  N3    0.020
 HU5  plan-1  C4    0.020
 HU5  plan-1  N8    0.020
 HU5  plan-1  C9    0.020
 HU5  plan-1  HN3   0.020
 HU5  plan-1  HN8   0.020
 HU5  plan-2  C9    0.020
 HU5  plan-2  C14   0.020
 HU5  plan-2  O15   0.020
 HU5  plan-2  N16   0.020
 HU5  plan-2  C17   0.020
 HU5  plan-2  C18   0.020
 HU5  plan-3  C18   0.020
 HU5  plan-3  C24   0.020
 HU5  plan-3  O25   0.020
 HU5  plan-3  N26   0.020
 HU5  plan-3  C27   0.020
 HU5  plan-3  HN26  0.020
 HU5  plan-4  C27   0.020
 HU5  plan-4  C34   0.020
 HU5  plan-4  O35   0.020
 HU5  plan-4  N36   0.020
 HU5  plan-4  C37   0.020
 HU5  plan-4  H361  0.020
 HU5  plan-4  H362  0.020
 HU5  plan-4  O33   0.020

