1HH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N30 | C29 | trip | 1.14Å | 1.14Å | |
| C29 | C26 | sing | 1.43Å | 1.44Å | |
| C26 | C27 | doub | 1.40Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.40Å | 1.42Å | Aromatic |
| C27 | N28 | sing | 1.31Å | 1.31Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| N28 | C22 | doub | 1.33Å | 1.31Å | Aromatic |
| C24 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.48Å | 1.49Å | |
| C21 | N20 | sing | 1.35Å | 1.36Å | |
| C21 | O23 | doub | 1.22Å | 1.22Å | |
| N20 | C7 | sing | 1.40Å | 1.40Å | |
| N19 | C5 | sing | 1.37Å | 1.37Å | |
| C7 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | N6 | doub | 1.29Å | 1.30Å | |
| C5 | O4 | sing | 1.35Å | 1.35Å | |
| N6 | C1 | sing | 1.46Å | 1.46Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| O4 | C3 | sing | 1.43Å | 1.44Å | |
| C14 | C1 | sing | 1.51Å | 1.51Å | |
| C14 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C12 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| F17 | C31 | sing | 1.40Å | 1.38Å | |
| C10 | F13 | sing | 1.35Å | 1.35Å | |
| C3 | C2 | sing | 1.54Å | 1.55Å | |
| C3 | C31 | sing | 1.53Å | 1.52Å | |
| F16 | C31 | sing | 1.40Å | 1.36Å | |
| C2 | F18 | sing | 1.40Å | 1.38Å | |
| C31 | F15 | sing | 1.40Å | 1.36Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| N19 | H9 | sing | 0.97Å | 1.00Å | |
| N19 | H10 | sing | 0.97Å | 1.00Å | |
| N20 | H11 | sing | 0.97Å | 1.00Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N30 | C29 | C26 | 179.6° | 180.0° |
| C29 | C26 | C27 | 119.6° | 120.5° |
| C29 | C26 | C25 | 121.0° | 120.4° |
| C27 | C26 | C25 | 119.4° | 119.1° |
| C26 | C27 | N28 | 118.9° | 120.7° |
| C26 | C27 | H14 | 120.6° | 119.7° |
| C26 | C25 | C24 | 118.6° | 118.3° |
| C26 | C25 | H13 | 120.7° | 120.8° |
| C27 | N28 | C22 | 124.7° | 121.8° |
| N28 | C27 | H14 | 120.5° | 119.6° |
| C25 | C24 | C22 | 117.5° | 119.2° |
| C25 | C24 | H12 | 121.3° | 120.4° |
| C24 | C25 | H13 | 120.7° | 120.8° |
| N28 | C22 | C24 | 120.8° | 120.9° |
| N28 | C22 | C21 | 118.5° | 119.5° |
| C24 | C22 | C21 | 120.3° | 119.5° |
| C22 | C24 | H12 | 121.3° | 120.4° |
| C22 | C21 | N20 | 116.3° | 120.0° |
| C22 | C21 | O23 | 122.5° | 120.0° |
| N20 | C21 | O23 | 120.9° | 120.0° |
| C21 | N20 | C7 | 128.0° | 120.0° |
| C21 | N20 | H11 | 116.0° | 120.0° |
| N20 | C7 | C11 | 116.6° | 120.0° |
| N20 | C7 | C8 | 121.7° | 120.0° |
| C7 | N20 | H11 | 116.0° | 120.0° |
| N19 | C5 | N6 | 119.5° | 118.1° |
| N19 | C5 | O4 | 115.9° | 118.1° |
| C5 | N19 | H9 | 120.0° | 120.0° |
| C5 | N19 | H10 | 120.0° | 120.0° |
| C11 | C7 | C8 | 121.6° | 119.9° |
| C7 | C11 | C14 | 120.4° | 120.0° |
| C7 | C11 | H4 | 119.8° | 120.0° |
| C7 | C8 | C9 | 118.0° | 119.9° |
| C7 | C8 | H1 | 121.0° | 120.0° |
| C11 | C14 | C1 | 121.0° | 120.0° |
| C11 | C14 | C10 | 118.2° | 120.0° |
| C14 | C11 | H4 | 119.8° | 120.0° |
| N6 | C5 | O4 | 124.4° | 123.7° |
| C5 | N6 | C1 | 120.6° | 123.3° |
| C5 | O4 | C3 | 120.6° | 117.4° |
| N6 | C1 | C14 | 108.9° | 109.5° |
| N6 | C1 | C12 | 110.2° | 109.3° |
| N6 | C1 | C2 | 109.1° | 109.8° |
| C8 | C9 | C10 | 119.1° | 120.1° |
| C9 | C8 | H1 | 121.0° | 120.0° |
| C8 | C9 | H3 | 120.4° | 120.0° |
| O4 | C3 | C2 | 111.9° | 108.0° |
| O4 | C3 | C31 | 108.0° | 109.8° |
| O4 | C3 | H2 | 109.5° | 109.8° |
| C1 | C14 | C10 | 120.8° | 120.0° |
| C14 | C1 | C12 | 110.5° | 109.4° |
| C14 | C1 | C2 | 112.1° | 109.4° |
| C14 | C10 | C9 | 122.7° | 120.1° |
| C14 | C10 | F13 | 118.7° | 119.9° |
| C12 | C1 | C2 | 106.1° | 109.4° |
| C1 | C12 | H6 | 109.5° | 109.5° |
| C1 | C12 | H7 | 109.5° | 109.4° |
| C1 | C12 | H8 | 109.5° | 109.4° |
| C1 | C2 | C3 | 116.7° | 108.1° |
| C1 | C2 | F18 | 105.4° | 109.7° |
| C1 | C2 | H5 | 110.1° | 109.8° |
| C9 | C10 | F13 | 118.6° | 120.0° |
| C10 | C9 | H3 | 120.4° | 119.9° |
| F17 | C31 | C3 | 115.0° | 109.5° |
| F17 | C31 | F16 | 102.7° | 109.5° |
| F17 | C31 | F15 | 111.3° | 109.4° |
| C2 | C3 | C31 | 110.9° | 109.7° |
| C3 | C2 | F18 | 101.8° | 109.7° |
| C2 | C3 | H2 | 108.1° | 109.7° |
| C3 | C2 | H5 | 110.1° | 109.7° |
| C3 | C31 | F16 | 110.3° | 109.5° |
| C3 | C31 | F15 | 107.7° | 109.5° |
| C31 | C3 | H2 | 108.4° | 109.7° |
| F16 | C31 | F15 | 109.7° | 109.5° |
| F18 | C2 | H5 | 112.5° | 109.7° |
| H6 | C12 | H7 | 109.4° | 109.5° |
| H6 | C12 | H8 | 109.5° | 109.4° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H9 | N19 | H10 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N30 | C29 | C26 | C27 | 123.1° | 76.9° |
| N30 | C29 | C26 | C25 | 54.7° | 103.4° |
| C29 | C26 | C27 | C25 | 177.9° | 179.7° |
| C29 | C26 | C27 | N28 | 179.6° | 180.0° |
| C29 | C26 | C25 | C24 | 179.3° | 179.7° |
| C29 | C26 | C25 | H13 | 0.7° | 0.3° |
| C29 | C26 | C27 | H14 | 0.4° | 0.3° |
| C26 | C27 | N28 | H14 | 180.0° | 179.7° |
| C27 | C26 | C25 | C24 | 1.4° | 0.1° |
| C26 | C27 | N28 | C22 | 3.1° | 0.6° |
| C27 | C26 | C25 | H13 | 178.5° | 180.0° |
| C25 | C26 | C27 | N28 | 1.7° | 0.3° |
| C26 | C25 | C24 | H13 | 180.0° | 179.9° |
| C26 | C25 | C24 | C22 | 2.2° | 0.1° |
| C26 | C25 | C24 | H12 | 177.8° | 180.0° |
| C25 | C26 | C27 | H14 | 178.3° | 180.0° |
| C27 | N28 | C22 | C24 | 4.0° | 0.7° |
| C27 | N28 | C22 | C21 | 177.0° | 179.7° |
| C25 | C24 | C22 | N28 | 3.4° | 0.4° |
| C25 | C24 | C22 | H12 | 180.0° | 179.9° |
| C25 | C24 | C22 | C21 | 176.3° | 180.0° |
| N28 | C22 | C24 | C21 | 173.0° | 179.7° |
| N28 | C22 | C21 | N20 | 21.4° | 0.3° |
| N28 | C22 | C21 | O23 | 164.1° | 179.7° |
| N28 | C22 | C24 | H12 | 176.6° | 179.7° |
| C22 | N28 | C27 | H14 | 177.0° | 179.7° |
| C24 | C22 | C21 | N20 | 151.7° | 180.0° |
| C24 | C22 | C21 | O23 | 22.8° | 0.0° |
| C22 | C24 | C25 | H13 | 177.8° | 180.0° |
| C22 | C21 | N20 | O23 | 174.6° | 180.0° |
| C22 | C21 | N20 | C7 | 175.8° | 174.7° |
| C22 | C21 | N20 | H11 | 4.2° | 5.3° |
| C21 | C22 | C24 | H12 | 3.6° | 0.0° |
| C21 | N20 | C7 | H11 | 180.0° | 180.0° |
| C21 | N20 | C7 | C11 | 179.3° | 146.8° |
| C21 | N20 | C7 | C8 | 3.9° | 33.3° |
| O23 | C21 | N20 | C7 | 1.2° | 5.3° |
| O23 | C21 | N20 | H11 | 178.8° | 174.7° |
| N20 | C7 | C11 | C8 | 175.4° | 179.9° |
| N20 | C7 | C11 | C14 | 176.5° | 179.5° |
| N20 | C7 | C8 | C9 | 177.0° | 180.0° |
| N20 | C7 | C8 | H1 | 3.0° | 0.3° |
| N20 | C7 | C11 | H4 | 3.5° | 0.4° |
| N19 | C5 | N6 | O4 | 175.2° | 179.9° |
| N19 | C5 | N6 | C1 | 177.8° | 179.5° |
| N19 | C5 | O4 | C3 | 154.5° | 164.2° |
| C5 | N19 | H9 | H10 | 180.0° | 180.0° |
| C7 | C11 | C14 | H4 | 180.0° | 179.1° |
| C11 | C7 | C8 | C9 | 1.8° | 0.0° |
| C7 | C11 | C14 | C1 | 179.7° | 179.2° |
| C7 | C11 | C14 | C10 | 0.2° | 0.9° |
| C11 | C7 | C8 | H1 | 178.2° | 179.7° |
| C11 | C7 | N20 | H11 | 0.6° | 33.2° |
| C8 | C7 | C11 | C14 | 1.1° | 0.6° |
| C7 | C8 | C9 | H1 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 1.2° | 0.3° |
| C7 | C8 | C9 | H3 | 178.8° | 179.8° |
| C8 | C7 | C11 | H4 | 178.9° | 179.7° |
| C8 | C7 | N20 | H11 | 176.1° | 146.7° |
| C11 | C14 | C1 | N6 | 2.9° | 0.1° |
| C11 | C14 | C1 | C10 | 179.5° | 179.9° |
| C11 | C14 | C1 | C12 | 124.0° | 119.9° |
| C11 | C14 | C1 | C2 | 117.9° | 120.2° |
| C11 | C14 | C10 | C9 | 0.8° | 0.6° |
| C11 | C14 | C10 | F13 | 179.2° | 179.4° |
| N6 | C5 | O4 | C3 | 30.2° | 15.8° |
| C5 | N6 | C1 | C14 | 91.0° | 138.1° |
| C5 | N6 | C1 | C12 | 147.7° | 102.0° |
| C5 | N6 | C1 | C2 | 31.6° | 18.0° |
| N6 | C5 | N19 | H9 | 0.0° | 0.0° |
| N6 | C5 | N19 | H10 | 180.0° | 180.0° |
| O4 | C5 | N6 | C1 | 2.6° | 0.6° |
| C5 | O4 | C3 | C2 | 16.7° | 46.0° |
| C5 | O4 | C3 | C31 | 139.0° | 165.6° |
| C5 | O4 | C3 | H2 | 103.2° | 73.6° |
| O4 | C5 | N19 | H9 | 175.6° | 180.0° |
| O4 | C5 | N19 | H10 | 4.4° | 0.1° |
| N6 | C1 | C14 | C12 | 121.1° | 119.8° |
| N6 | C1 | C14 | C2 | 120.8° | 120.3° |
| N6 | C1 | C14 | C10 | 176.6° | 179.8° |
| N6 | C1 | C12 | C2 | 118.0° | 120.2° |
| N6 | C1 | C2 | C3 | 40.8° | 46.8° |
| N6 | C1 | C2 | F18 | 71.3° | 166.5° |
| N6 | C1 | C2 | H5 | 167.1° | 72.8° |
| N6 | C1 | C12 | H6 | 180.0° | 59.9° |
| N6 | C1 | C12 | H7 | 60.0° | 60.1° |
| N6 | C1 | C12 | H8 | 60.0° | 179.8° |
| C8 | C9 | C10 | C14 | 0.0° | 0.0° |
| C8 | C9 | C10 | H3 | 180.0° | 179.9° |
| C8 | C9 | C10 | F13 | 179.9° | 180.0° |
| O4 | C3 | C2 | C1 | 18.5° | 61.0° |
| O4 | C3 | C31 | F17 | 55.1° | 61.5° |
| O4 | C3 | C2 | C31 | 120.6° | 119.7° |
| O4 | C3 | C2 | H2 | 120.7° | 119.7° |
| O4 | C3 | C31 | H2 | 118.6° | 120.8° |
| O4 | C3 | C31 | F16 | 60.4° | 178.5° |
| O4 | C3 | C2 | F18 | 95.6° | 179.3° |
| O4 | C3 | C31 | F15 | 179.8° | 58.5° |
| O4 | C3 | C2 | H5 | 144.8° | 58.7° |
| C14 | C1 | C12 | C2 | 121.7° | 119.9° |
| C1 | C14 | C10 | C9 | 179.7° | 179.5° |
| C1 | C14 | C10 | F13 | 0.3° | 0.5° |
| C14 | C1 | C2 | C3 | 79.8° | 167.0° |
| C14 | C1 | C2 | F18 | 168.1° | 73.4° |
| C1 | C14 | C11 | H4 | 0.3° | 0.1° |
| C14 | C1 | C2 | H5 | 46.5° | 47.3° |
| C14 | C1 | C12 | H6 | 59.7° | 60.0° |
| C14 | C1 | C12 | H7 | 60.3° | 180.0° |
| C14 | C1 | C12 | H8 | 179.7° | 60.0° |
| C10 | C14 | C1 | C12 | 55.4° | 60.0° |
| C10 | C14 | C1 | C2 | 62.6° | 59.9° |
| C14 | C10 | C9 | F13 | 180.0° | 180.0° |
| C14 | C10 | C9 | H3 | 180.0° | 179.9° |
| C10 | C14 | C11 | H4 | 179.8° | 180.0° |
| C12 | C1 | C2 | C3 | 159.5° | 73.1° |
| C12 | C1 | C2 | F18 | 47.4° | 46.5° |
| C12 | C1 | C2 | H5 | 74.2° | 167.2° |
| C1 | C12 | H6 | H7 | 120.0° | 120.0° |
| C1 | C12 | H6 | H8 | 120.0° | 119.9° |
| C1 | C12 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | C3 | F18 | 114.1° | 119.7° |
| C1 | C2 | C3 | H5 | 126.3° | 119.7° |
| C1 | C2 | C3 | C31 | 102.1° | 179.3° |
| C1 | C2 | F18 | H5 | 120.0° | 120.7° |
| C1 | C2 | C3 | H2 | 139.2° | 58.7° |
| C2 | C1 | C12 | H6 | 62.0° | 179.8° |
| C2 | C1 | C12 | H7 | 178.0° | 60.1° |
| C2 | C1 | C12 | H8 | 58.0° | 59.9° |
| C10 | C9 | C8 | H1 | 178.8° | 180.0° |
| F17 | C31 | C3 | C2 | 67.8° | 180.0° |
| F17 | C31 | C3 | F16 | 115.5° | 120.0° |
| F17 | C31 | C3 | F15 | 124.7° | 119.9° |
| F17 | C31 | F16 | F15 | 118.4° | 119.9° |
| F17 | C31 | C3 | H2 | 173.7° | 59.4° |
| F13 | C10 | C9 | H3 | 0.1° | 0.1° |
| C2 | C3 | C31 | H2 | 118.5° | 120.7° |
| C2 | C3 | C31 | F16 | 176.7° | 60.0° |
| C3 | C2 | F18 | H5 | 117.8° | 120.6° |
| C2 | C3 | C31 | F15 | 56.9° | 60.1° |
| C3 | C31 | F16 | F15 | 118.5° | 120.0° |
| C31 | C3 | C2 | F18 | 143.7° | 59.7° |
| C31 | C3 | C2 | H5 | 24.2° | 61.0° |
| F16 | C31 | C3 | H2 | 58.2° | 60.7° |
| F18 | C2 | C3 | H2 | 25.1° | 61.0° |
| F15 | C31 | C3 | H2 | 61.6° | 179.3° |
| H1 | C8 | C9 | H3 | 1.2° | 0.1° |
| H2 | C3 | C2 | H5 | 94.5° | 178.4° |
| H6 | C12 | H7 | H8 | 120.0° | 120.0° |
| H12 | C24 | C25 | H13 | 2.2° | 0.1° |
