HVI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N28 | C26 | sing | 1.39Å | 1.42Å | |
| C26 | N27 | doub | 1.32Å | 1.33Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| N27 | C22 | sing | 1.32Å | 1.32Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.54Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C21 | N10 | sing | 1.46Å | 1.45Å | |
| O13 | C09 | doub | 1.22Å | 1.21Å | |
| N10 | C09 | sing | 1.35Å | 1.34Å | |
| N10 | N11 | sing | 1.40Å | 1.31Å | |
| C09 | C07 | sing | 1.41Å | 1.45Å | |
| N11 | C12 | doub | 1.30Å | 1.34Å | |
| C14 | N06 | sing | 1.47Å | 1.46Å | |
| C07 | N06 | sing | 1.37Å | 1.37Å | Aromatic |
| C07 | C08 | doub | 1.40Å | 1.43Å | Aromatic |
| N06 | C03 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C08 | sing | 1.41Å | 1.44Å | |
| C08 | C04 | sing | 1.46Å | 1.46Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.43Å | Aromatic |
| C03 | N02 | sing | 1.33Å | 1.41Å | Aromatic |
| C04 | S05 | sing | 1.76Å | 1.73Å | Aromatic |
| N02 | C01 | doub | 1.28Å | 1.36Å | Aromatic |
| S05 | C01 | sing | 1.71Å | 1.71Å | Aromatic |
| C01 | C15 | sing | 1.51Å | 1.53Å | |
| N20 | C16 | doub | 1.31Å | 1.33Å | Aromatic |
| N20 | N19 | sing | 1.40Å | 1.32Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C16 | C17 | sing | 1.40Å | 1.44Å | Aromatic |
| N19 | C18 | sing | 1.35Å | 1.33Å | Aromatic |
| C18 | C17 | doub | 1.35Å | 1.43Å | Aromatic |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| N19 | H14 | sing | 0.97Å | 1.00Å | |
| N28 | H15 | sing | 0.97Å | 1.00Å | |
| N28 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N28 | C26 | N27 | 119.2° | 119.7° |
| N28 | C26 | C25 | 119.8° | 119.7° |
| C26 | N28 | H15 | 109.5° | 120.0° |
| C26 | N28 | H16 | 109.5° | 120.0° |
| N27 | C26 | C25 | 121.0° | 120.6° |
| C26 | N27 | C22 | 121.6° | 121.6° |
| C26 | C25 | C24 | 119.6° | 119.1° |
| C26 | C25 | H13 | 120.2° | 120.5° |
| N27 | C22 | C21 | 118.6° | 119.6° |
| N27 | C22 | C23 | 121.6° | 120.8° |
| C25 | C24 | C23 | 117.3° | 118.5° |
| C25 | C24 | H12 | 121.3° | 120.7° |
| C24 | C25 | H13 | 120.2° | 120.5° |
| C21 | C22 | C23 | 119.7° | 119.6° |
| C22 | C21 | N10 | 104.7° | 109.4° |
| C22 | C21 | H9 | 110.7° | 109.5° |
| C22 | C21 | H10 | 110.7° | 109.5° |
| C22 | C23 | C24 | 118.8° | 119.4° |
| C22 | C23 | H11 | 120.6° | 120.3° |
| C24 | C23 | H11 | 120.6° | 120.3° |
| C23 | C24 | H12 | 121.3° | 120.8° |
| C21 | N10 | C09 | 119.2° | 119.5° |
| C21 | N10 | N11 | 117.7° | 119.5° |
| N10 | C21 | H9 | 110.6° | 109.4° |
| N10 | C21 | H10 | 110.6° | 109.5° |
| O13 | C09 | N10 | 120.1° | 120.4° |
| O13 | C09 | C07 | 120.1° | 120.3° |
| C09 | N10 | N11 | 123.1° | 121.0° |
| N10 | C09 | C07 | 119.8° | 119.3° |
| N10 | N11 | C12 | 122.3° | 121.4° |
| C09 | C07 | N06 | 134.2° | 133.3° |
| C09 | C07 | C08 | 116.8° | 118.5° |
| N11 | C12 | C08 | 119.9° | 120.1° |
| N11 | C12 | H4 | 120.1° | 119.9° |
| C14 | N06 | C07 | 125.6° | 124.9° |
| C14 | N06 | C03 | 124.2° | 124.9° |
| N06 | C14 | H1 | 109.5° | 109.5° |
| N06 | C14 | H2 | 109.5° | 109.5° |
| N06 | C14 | H3 | 109.4° | 109.4° |
| N06 | C07 | C08 | 109.0° | 108.1° |
| C07 | N06 | C03 | 110.2° | 110.2° |
| C07 | C08 | C12 | 118.3° | 119.6° |
| C07 | C08 | C04 | 105.7° | 106.4° |
| N06 | C03 | C04 | 108.7° | 107.9° |
| N06 | C03 | N02 | 137.1° | 139.8° |
| C12 | C08 | C04 | 136.0° | 134.0° |
| C08 | C12 | H4 | 120.1° | 120.0° |
| C08 | C04 | C03 | 106.3° | 107.4° |
| C08 | C04 | S05 | 147.9° | 144.3° |
| C04 | C03 | N02 | 114.2° | 112.3° |
| C03 | C04 | S05 | 105.7° | 108.3° |
| C03 | N02 | C01 | 114.9° | 118.0° |
| C04 | S05 | C01 | 96.3° | 90.5° |
| N02 | C01 | S05 | 108.9° | 110.9° |
| N02 | C01 | C15 | 125.8° | 124.6° |
| S05 | C01 | C15 | 125.3° | 124.5° |
| C01 | C15 | C16 | 100.9° | 109.5° |
| C01 | C15 | H5 | 111.5° | 109.5° |
| C01 | C15 | H6 | 111.6° | 109.5° |
| C16 | N20 | N19 | 111.7° | 108.2° |
| N20 | C16 | C15 | 127.7° | 125.9° |
| N20 | C16 | C17 | 105.6° | 108.2° |
| N20 | N19 | C18 | 110.8° | 107.9° |
| N20 | N19 | H14 | 124.6° | 126.0° |
| C15 | C16 | C17 | 126.7° | 125.9° |
| C16 | C15 | H5 | 111.6° | 109.5° |
| C16 | C15 | H6 | 111.5° | 109.5° |
| C16 | C17 | C18 | 105.7° | 107.9° |
| C16 | C17 | H7 | 127.1° | 126.0° |
| N19 | C18 | C17 | 106.2° | 107.8° |
| N19 | C18 | H8 | 126.9° | 126.1° |
| C18 | N19 | H14 | 124.6° | 126.1° |
| C18 | C17 | H7 | 127.2° | 126.1° |
| C17 | C18 | H8 | 126.9° | 126.1° |
| H1 | C14 | H2 | 109.4° | 109.5° |
| H1 | C14 | H3 | 109.5° | 109.5° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H15 | N28 | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N28 | C26 | N27 | C25 | 179.9° | 179.5° |
| N28 | C26 | N27 | C22 | 179.6° | 180.0° |
| N28 | C26 | C25 | C24 | 180.0° | 179.7° |
| N28 | C26 | C25 | H13 | 0.0° | 0.3° |
| C26 | N28 | H15 | H16 | 120.0° | 180.0° |
| N27 | C26 | C25 | C24 | 0.2° | 0.2° |
| C26 | N27 | C22 | C21 | 179.5° | 179.8° |
| C26 | N27 | C22 | C23 | 0.6° | 0.6° |
| N27 | C26 | C25 | H13 | 179.8° | 179.8° |
| N27 | C26 | N28 | H15 | 0.0° | 0.0° |
| N27 | C26 | N28 | H16 | 120.0° | 179.9° |
| C25 | C26 | N27 | C22 | 0.5° | 0.5° |
| C26 | C25 | C24 | H13 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.0° | 0.1° |
| C26 | C25 | C24 | H12 | 180.0° | 180.0° |
| C25 | C26 | N28 | H15 | 179.9° | 179.5° |
| C25 | C26 | N28 | H16 | 60.1° | 0.5° |
| N27 | C22 | C21 | C23 | 178.9° | 179.7° |
| N27 | C22 | C23 | C24 | 0.4° | 0.3° |
| N27 | C22 | C21 | N10 | 107.3° | 85.3° |
| N27 | C22 | C21 | H9 | 133.4° | 34.6° |
| N27 | C22 | C21 | H10 | 11.9° | 154.7° |
| N27 | C22 | C23 | H11 | 179.6° | 179.7° |
| C25 | C24 | C23 | C22 | 0.1° | 0.0° |
| C25 | C24 | C23 | H12 | 180.0° | 179.9° |
| C25 | C24 | C23 | H11 | 179.9° | 179.9° |
| C21 | C22 | C23 | C24 | 179.3° | 180.0° |
| C22 | C21 | N10 | H9 | 119.3° | 120.0° |
| C22 | C21 | N10 | H10 | 119.2° | 120.0° |
| C22 | C21 | N10 | C09 | 82.7° | 90.0° |
| C22 | C21 | N10 | N11 | 95.3° | 90.8° |
| C22 | C21 | H9 | H10 | 122.2° | 120.1° |
| C21 | C22 | C23 | H11 | 0.7° | 0.1° |
| C22 | C23 | C24 | H11 | 180.0° | 179.9° |
| C23 | C22 | C21 | N10 | 71.6° | 95.1° |
| C23 | C22 | C21 | H9 | 47.6° | 145.0° |
| C23 | C22 | C21 | H10 | 169.2° | 24.9° |
| C22 | C23 | C24 | H12 | 179.9° | 179.9° |
| C23 | C24 | C25 | H13 | 180.0° | 180.0° |
| C21 | N10 | C09 | O13 | 1.6° | 0.4° |
| C21 | N10 | C09 | N11 | 177.9° | 179.3° |
| C21 | N10 | C09 | C07 | 179.2° | 180.0° |
| C21 | N10 | N11 | C12 | 179.3° | 179.7° |
| N10 | C21 | H9 | H10 | 122.2° | 120.0° |
| O13 | C09 | N10 | C07 | 179.2° | 179.6° |
| O13 | C09 | N10 | N11 | 179.5° | 179.7° |
| O13 | C09 | C07 | N06 | 0.2° | 0.1° |
| O13 | C09 | C07 | C08 | 179.8° | 180.0° |
| C09 | N10 | N11 | C12 | 1.3° | 0.5° |
| N10 | C09 | C07 | N06 | 179.4° | 179.5° |
| N10 | C09 | C07 | C08 | 0.6° | 0.4° |
| C09 | N10 | C21 | H9 | 158.0° | 30.0° |
| C09 | N10 | C21 | H10 | 36.5° | 150.0° |
| N11 | N10 | C09 | C07 | 1.3° | 0.7° |
| N10 | N11 | C12 | C08 | 0.7° | 0.0° |
| N10 | N11 | C12 | H4 | 179.3° | 179.7° |
| N11 | N10 | C21 | H9 | 24.0° | 149.3° |
| N11 | N10 | C21 | H10 | 145.5° | 29.3° |
| C09 | C07 | N06 | C14 | 0.1° | 0.0° |
| C09 | C07 | N06 | C08 | 180.0° | 180.0° |
| C09 | C07 | N06 | C03 | 179.9° | 180.0° |
| C09 | C07 | C08 | C12 | 0.0° | 0.1° |
| C09 | C07 | C08 | C04 | 179.9° | 180.0° |
| N11 | C12 | C08 | C07 | 0.0° | 0.3° |
| N11 | C12 | C08 | H4 | 180.0° | 179.7° |
| N11 | C12 | C08 | C04 | 179.9° | 179.8° |
| C14 | N06 | C07 | C03 | 179.8° | 180.0° |
| C14 | N06 | C07 | C08 | 179.9° | 180.0° |
| C14 | N06 | C03 | C04 | 179.9° | 180.0° |
| C14 | N06 | C03 | N02 | 0.1° | 0.0° |
| N06 | C14 | H1 | H2 | 120.0° | 120.0° |
| N06 | C14 | H1 | H3 | 120.0° | 119.9° |
| N06 | C14 | H2 | H3 | 120.0° | 120.0° |
| N06 | C07 | C08 | C12 | 180.0° | 180.0° |
| N06 | C07 | C08 | C04 | 0.0° | 0.0° |
| C07 | N06 | C03 | C04 | 0.1° | 0.0° |
| C07 | N06 | C03 | N02 | 179.9° | 180.0° |
| C07 | N06 | C14 | H1 | 180.0° | 90.0° |
| C07 | N06 | C14 | H2 | 60.0° | 150.0° |
| C07 | N06 | C14 | H3 | 60.0° | 30.0° |
| C08 | C07 | N06 | C03 | 0.1° | 0.0° |
| C07 | C08 | C12 | C04 | 179.9° | 180.0° |
| C07 | C08 | C04 | C03 | 0.0° | 0.0° |
| C07 | C08 | C04 | S05 | 180.0° | 180.0° |
| C07 | C08 | C12 | H4 | 180.0° | 180.0° |
| N06 | C03 | C04 | C08 | 0.0° | 0.0° |
| N06 | C03 | C04 | N02 | 180.0° | 180.0° |
| N06 | C03 | C04 | S05 | 179.9° | 180.0° |
| N06 | C03 | N02 | C01 | 179.5° | 180.0° |
| C03 | N06 | C14 | H1 | 0.3° | 90.0° |
| C03 | N06 | C14 | H2 | 120.2° | 30.0° |
| C03 | N06 | C14 | H3 | 119.8° | 150.0° |
| C12 | C08 | C04 | C03 | 179.9° | 180.0° |
| C12 | C08 | C04 | S05 | 0.1° | 0.0° |
| C08 | C04 | C03 | S05 | 180.0° | 180.0° |
| C08 | C04 | C03 | N02 | 179.9° | 180.0° |
| C08 | C04 | S05 | C01 | 179.6° | 180.0° |
| C04 | C08 | C12 | H4 | 0.1° | 0.1° |
| C04 | C03 | N02 | C01 | 0.5° | 0.0° |
| C03 | C04 | S05 | C01 | 0.5° | 0.0° |
| N02 | C03 | C04 | S05 | 0.1° | 0.0° |
| C03 | N02 | C01 | S05 | 0.8° | 0.0° |
| C03 | N02 | C01 | C15 | 177.8° | 180.0° |
| C04 | S05 | C01 | N02 | 0.7° | 0.0° |
| C04 | S05 | C01 | C15 | 177.8° | 180.0° |
| N02 | C01 | S05 | C15 | 177.0° | 180.0° |
| N02 | C01 | C15 | C16 | 83.3° | 90.0° |
| N02 | C01 | C15 | H5 | 35.3° | 150.0° |
| N02 | C01 | C15 | H6 | 158.1° | 30.0° |
| S05 | C01 | C15 | C16 | 93.2° | 90.0° |
| S05 | C01 | C15 | H5 | 148.2° | 30.0° |
| S05 | C01 | C15 | H6 | 25.4° | 150.0° |
| C01 | C15 | C16 | N20 | 100.3° | 55.3° |
| C01 | C15 | C16 | H5 | 118.6° | 120.0° |
| C01 | C15 | C16 | H6 | 118.6° | 120.0° |
| C01 | C15 | C16 | C17 | 77.3° | 125.0° |
| C01 | C15 | H5 | H6 | 124.0° | 120.0° |
| N20 | C16 | C15 | C17 | 177.6° | 179.7° |
| C16 | N20 | N19 | C18 | 0.6° | 0.5° |
| N20 | C16 | C17 | C18 | 0.8° | 0.3° |
| N20 | C16 | C15 | H5 | 18.3° | 175.3° |
| N20 | C16 | C15 | H6 | 141.1° | 64.7° |
| N20 | C16 | C17 | H7 | 179.2° | 179.8° |
| C16 | N20 | N19 | H14 | 179.4° | 179.9° |
| N19 | N20 | C16 | C15 | 178.8° | 179.8° |
| N19 | N20 | C16 | C17 | 0.8° | 0.4° |
| N20 | N19 | C18 | H14 | 180.0° | 179.7° |
| N20 | N19 | C18 | C17 | 0.1° | 0.3° |
| N20 | N19 | C18 | H8 | 179.9° | 179.8° |
| C15 | C16 | C17 | C18 | 178.8° | 180.0° |
| C16 | C15 | H5 | H6 | 124.0° | 120.0° |
| C15 | C16 | C17 | H7 | 1.2° | 0.0° |
| C16 | C17 | C18 | N19 | 0.4° | 0.0° |
| C16 | C17 | C18 | H7 | 180.0° | 179.9° |
| C17 | C16 | C15 | H5 | 164.1° | 5.0° |
| C17 | C16 | C15 | H6 | 41.3° | 115.0° |
| C16 | C17 | C18 | H8 | 179.6° | 180.0° |
| N19 | C18 | C17 | H8 | 180.0° | 180.0° |
| N19 | C18 | C17 | H7 | 179.6° | 179.9° |
| C17 | C18 | N19 | H14 | 179.9° | 179.9° |
| H1 | C14 | H2 | H3 | 120.0° | 120.0° |
| H7 | C17 | C18 | H8 | 0.5° | 0.0° |
| H8 | C18 | N19 | H14 | 0.0° | 0.1° |
| H11 | C23 | C24 | H12 | 0.1° | 0.0° |
| H12 | C24 | C25 | H13 | 0.0° | 0.1° |
