QMU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C4 | doub | 1.22Å | 1.21Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C14 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| C14 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.47Å | 1.48Å | |
| C4 | O | sing | 1.35Å | 1.34Å | |
| C5 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| N1 | C13 | sing | 1.40Å | 1.43Å | |
| N1 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.50Å | 1.50Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.54Å | 1.54Å | |
| C7 | N | sing | 1.47Å | 1.47Å | |
| O | C1 | sing | 1.45Å | 1.48Å | |
| C8 | C9 | sing | 1.55Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C12 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.48Å | |
| C18 | BR | sing | 1.89Å | 1.90Å | |
| N | C11 | sing | 1.34Å | 1.35Å | |
| N | C10 | sing | 1.48Å | 1.46Å | |
| C9 | C10 | sing | 1.55Å | 1.50Å | |
| C11 | O2 | doub | 1.22Å | 1.22Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C4 | C5 | 122.9° | 120.0° |
| O1 | C4 | O | 126.2° | 120.0° |
| C16 | C15 | C13 | 119.8° | 120.7° |
| C15 | C16 | C17 | 120.6° | 120.0° |
| C16 | C15 | H17 | 120.1° | 119.7° |
| C15 | C16 | H18 | 119.7° | 120.0° |
| C15 | C13 | N1 | 117.9° | 117.4° |
| C15 | C13 | C12 | 121.0° | 119.6° |
| C13 | C15 | H17 | 120.1° | 119.7° |
| C16 | C17 | C18 | 119.7° | 120.2° |
| C17 | C16 | H18 | 119.7° | 120.0° |
| C16 | C17 | H19 | 120.2° | 120.0° |
| C14 | N2 | C5 | 105.0° | 109.0° |
| N2 | C14 | N1 | 112.6° | 109.1° |
| N2 | C14 | H16 | 123.7° | 125.5° |
| N2 | C5 | C4 | 118.1° | 126.3° |
| N2 | C5 | C6 | 110.8° | 107.3° |
| C14 | N1 | C13 | 126.9° | 125.9° |
| C14 | N1 | C6 | 106.9° | 107.2° |
| N1 | C14 | H16 | 123.7° | 125.5° |
| C | C1 | O | 113.1° | 109.5° |
| C | C1 | C3 | 110.0° | 109.5° |
| C | C1 | C2 | 111.5° | 109.4° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C | H | 109.5° | 109.4° |
| C5 | C4 | O | 110.8° | 120.0° |
| C4 | C5 | C6 | 131.0° | 126.4° |
| C4 | O | C1 | 122.5° | 117.0° |
| C5 | C6 | N1 | 104.7° | 107.4° |
| C5 | C6 | C7 | 137.5° | 127.6° |
| C13 | N1 | C6 | 126.2° | 126.9° |
| N1 | C13 | C12 | 121.1° | 123.0° |
| N1 | C6 | C7 | 117.8° | 125.0° |
| C13 | C12 | C18 | 117.3° | 119.0° |
| C13 | C12 | C11 | 124.1° | 123.6° |
| C6 | C7 | C8 | 114.9° | 110.1° |
| C6 | C7 | N | 109.4° | 107.7° |
| C6 | C7 | H9 | 109.8° | 110.3° |
| C17 | C18 | C12 | 121.7° | 120.5° |
| C17 | C18 | BR | 117.3° | 119.8° |
| C18 | C17 | H19 | 120.2° | 119.9° |
| C8 | C7 | N | 103.1° | 107.3° |
| C7 | C8 | C9 | 104.7° | 102.5° |
| C7 | C8 | H10 | 110.7° | 110.8° |
| C7 | C8 | H11 | 110.7° | 110.8° |
| C8 | C7 | H9 | 109.2° | 110.3° |
| C7 | N | C11 | 125.9° | 125.8° |
| C7 | N | C10 | 111.7° | 108.5° |
| N | C7 | H9 | 110.3° | 111.0° |
| O | C1 | C3 | 105.4° | 109.5° |
| O | C1 | C2 | 106.1° | 109.5° |
| C8 | C9 | C10 | 102.9° | 101.6° |
| C9 | C8 | H10 | 110.6° | 110.8° |
| C9 | C8 | H11 | 110.6° | 110.8° |
| C8 | C9 | H13 | 111.1° | 111.0° |
| C8 | C9 | H12 | 111.1° | 111.1° |
| C3 | C1 | C2 | 110.6° | 109.4° |
| C1 | C3 | H7 | 109.5° | 109.5° |
| C1 | C3 | H6 | 109.5° | 109.4° |
| C1 | C3 | H8 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.4° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C18 | C12 | C11 | 118.5° | 117.3° |
| C12 | C18 | BR | 121.1° | 119.8° |
| C12 | C11 | N | 118.3° | 124.9° |
| C12 | C11 | O2 | 119.9° | 117.6° |
| C11 | N | C10 | 122.4° | 125.7° |
| N | C11 | O2 | 121.7° | 117.5° |
| N | C10 | C9 | 102.2° | 105.4° |
| N | C10 | H15 | 111.2° | 110.2° |
| N | C10 | H14 | 111.3° | 110.3° |
| C10 | C9 | H13 | 111.1° | 111.0° |
| C10 | C9 | H12 | 111.1° | 111.0° |
| C9 | C10 | H15 | 111.3° | 110.3° |
| C9 | C10 | H14 | 111.3° | 110.3° |
| H5 | C2 | H3 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H7 | C3 | H6 | 109.4° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H6 | C3 | H8 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.4° | 110.8° |
| H13 | C9 | H12 | 109.5° | 110.9° |
| H15 | C10 | H14 | 109.5° | 110.2° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C4 | C5 | N2 | 56.5° | 104.3° |
| O1 | C4 | C5 | O | 177.7° | 180.0° |
| O1 | C4 | C5 | C6 | 119.6° | 75.3° |
| O1 | C4 | O | C1 | 5.3° | 0.0° |
| C16 | C15 | C13 | H17 | 180.0° | 180.0° |
| C15 | C16 | C17 | H18 | 180.0° | 180.0° |
| C16 | C15 | C13 | N1 | 179.7° | 178.7° |
| C16 | C15 | C13 | C12 | 0.1° | 0.5° |
| C15 | C16 | C17 | C18 | 0.2° | 0.2° |
| C15 | C16 | C17 | H19 | 179.8° | 179.7° |
| C13 | C15 | C16 | C17 | 0.4° | 0.1° |
| C15 | C13 | N1 | C14 | 41.6° | 37.3° |
| C15 | C13 | N1 | C12 | 179.9° | 179.1° |
| C15 | C13 | N1 | C6 | 135.3° | 142.2° |
| C15 | C13 | C12 | C18 | 0.8° | 0.6° |
| C15 | C13 | C12 | C11 | 177.7° | 178.8° |
| C13 | C15 | C16 | H18 | 179.6° | 180.0° |
| C16 | C17 | C18 | H19 | 180.0° | 179.9° |
| C16 | C17 | C18 | C12 | 0.4° | 0.1° |
| C16 | C17 | C18 | BR | 179.1° | 179.9° |
| C17 | C16 | C15 | H17 | 179.6° | 179.9° |
| N2 | C14 | N1 | H16 | 180.0° | 180.0° |
| C14 | N2 | C5 | C4 | 176.2° | 180.0° |
| C14 | N2 | C5 | C6 | 0.7° | 0.3° |
| N2 | C14 | N1 | C13 | 176.7° | 178.4° |
| N2 | C14 | N1 | C6 | 0.6° | 1.2° |
| C5 | N2 | C14 | N1 | 0.0° | 0.9° |
| N2 | C5 | C4 | C6 | 176.1° | 179.6° |
| N2 | C5 | C4 | O | 125.8° | 75.7° |
| N2 | C5 | C6 | N1 | 1.1° | 0.4° |
| N2 | C5 | C6 | C7 | 176.7° | 179.2° |
| C5 | N2 | C14 | H16 | 180.0° | 179.1° |
| C14 | N1 | C6 | C5 | 1.0° | 1.0° |
| C14 | N1 | C13 | C6 | 176.9° | 179.5° |
| C14 | N1 | C13 | C12 | 138.5° | 143.6° |
| C14 | N1 | C6 | C7 | 177.3° | 178.7° |
| C | C1 | O | C4 | 17.9° | 60.0° |
| C | C1 | O | C3 | 120.2° | 120.1° |
| C | C1 | O | C2 | 122.5° | 120.0° |
| C | C1 | C3 | C2 | 123.6° | 120.0° |
| C | C1 | C2 | H5 | 180.0° | 180.0° |
| C | C1 | C2 | H3 | 60.0° | 60.0° |
| C | C1 | C2 | H4 | 60.0° | 60.1° |
| C | C1 | C3 | H7 | 180.0° | 59.9° |
| C | C1 | C3 | H6 | 60.0° | 60.0° |
| C | C1 | C3 | H8 | 60.0° | 180.0° |
| C1 | C | H1 | H2 | 120.0° | 120.1° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C4 | C5 | C6 | N1 | 175.3° | 179.3° |
| C4 | C5 | C6 | C7 | 6.9° | 1.1° |
| C5 | C4 | O | C1 | 172.4° | 180.0° |
| O | C4 | C5 | C6 | 58.1° | 104.7° |
| C4 | O | C1 | C3 | 102.3° | 60.0° |
| C4 | O | C1 | C2 | 140.4° | 180.0° |
| C5 | C6 | N1 | C13 | 176.4° | 178.6° |
| C5 | C6 | N1 | C7 | 178.3° | 179.6° |
| C5 | C6 | C7 | C8 | 0.6° | 5.5° |
| C5 | C6 | C7 | N | 114.7° | 122.2° |
| C5 | C6 | C7 | H9 | 124.2° | 116.5° |
| C13 | N1 | C6 | C7 | 5.3° | 1.8° |
| N1 | C13 | C12 | C18 | 179.1° | 178.5° |
| N1 | C13 | C12 | C11 | 2.4° | 2.1° |
| N1 | C13 | C15 | H17 | 0.3° | 1.3° |
| C13 | N1 | C14 | H16 | 3.3° | 1.6° |
| C6 | N1 | C13 | C12 | 44.6° | 37.0° |
| N1 | C6 | C7 | C8 | 178.2° | 174.1° |
| N1 | C6 | C7 | N | 62.9° | 57.3° |
| C6 | N1 | C14 | H16 | 179.3° | 178.8° |
| N1 | C6 | C7 | H9 | 58.2° | 63.9° |
| C13 | C12 | C18 | C17 | 0.9° | 0.3° |
| C13 | C12 | C18 | C11 | 178.5° | 179.5° |
| C13 | C12 | C18 | BR | 178.6° | 179.7° |
| C13 | C12 | C11 | N | 48.0° | 39.9° |
| C13 | C12 | C11 | O2 | 131.4° | 139.9° |
| C12 | C13 | C15 | H17 | 179.9° | 179.5° |
| C6 | C7 | C8 | N | 118.9° | 116.9° |
| C6 | C7 | C8 | H9 | 123.9° | 122.0° |
| C6 | C7 | N | H9 | 120.9° | 120.8° |
| C6 | C7 | C8 | C9 | 137.1° | 142.2° |
| C6 | C7 | N | C11 | 62.1° | 57.2° |
| C6 | C7 | N | C10 | 116.3° | 121.5° |
| C6 | C7 | C8 | H10 | 17.9° | 99.6° |
| C6 | C7 | C8 | H11 | 103.6° | 23.9° |
| C17 | C18 | C12 | BR | 179.5° | 180.0° |
| C17 | C18 | C12 | C11 | 177.6° | 179.1° |
| C18 | C17 | C16 | H18 | 179.7° | 179.7° |
| C8 | C7 | N | H9 | 116.5° | 120.6° |
| C7 | C8 | C9 | H10 | 119.3° | 118.2° |
| C7 | C8 | C9 | H11 | 119.3° | 118.3° |
| C8 | C7 | N | C11 | 175.3° | 175.8° |
| C8 | C7 | N | C10 | 6.3° | 3.0° |
| C7 | C8 | C9 | C10 | 35.5° | 36.5° |
| C7 | C8 | H10 | H11 | 122.2° | 123.5° |
| C7 | C8 | C9 | H13 | 154.5° | 154.5° |
| C7 | C8 | C9 | H12 | 83.4° | 81.6° |
| N | C7 | C8 | C9 | 18.3° | 25.2° |
| C7 | N | C11 | C12 | 8.5° | 1.4° |
| C7 | N | C11 | C10 | 178.2° | 178.5° |
| C7 | N | C10 | C9 | 28.5° | 20.8° |
| C7 | N | C11 | O2 | 170.9° | 178.4° |
| N | C7 | C8 | H10 | 101.0° | 143.4° |
| N | C7 | C8 | H11 | 137.5° | 93.1° |
| C7 | N | C10 | H15 | 147.3° | 98.1° |
| C7 | N | C10 | H14 | 90.3° | 139.9° |
| O | C1 | C3 | C2 | 114.2° | 120.0° |
| O | C1 | C2 | H5 | 56.5° | 60.0° |
| O | C1 | C2 | H3 | 176.5° | 60.0° |
| O | C1 | C2 | H4 | 63.5° | 179.9° |
| O | C1 | C3 | H7 | 57.8° | 180.0° |
| O | C1 | C3 | H6 | 62.2° | 60.0° |
| O | C1 | C3 | H8 | 177.8° | 60.0° |
| O | C1 | C | H1 | 180.0° | 180.0° |
| O | C1 | C | H2 | 60.0° | 60.0° |
| O | C1 | C | H | 60.0° | 60.0° |
| C8 | C9 | C10 | N | 38.5° | 35.8° |
| C8 | C9 | C10 | H13 | 118.9° | 118.0° |
| C8 | C9 | C10 | H12 | 118.9° | 118.2° |
| C9 | C8 | H10 | H11 | 122.2° | 123.4° |
| C8 | C9 | H13 | H12 | 123.0° | 123.9° |
| C8 | C9 | C10 | H15 | 157.3° | 83.2° |
| C8 | C9 | C10 | H14 | 80.4° | 154.9° |
| C9 | C8 | C7 | H9 | 99.0° | 95.8° |
| C3 | C1 | C2 | H5 | 57.3° | 60.0° |
| C3 | C1 | C2 | H3 | 62.7° | 180.0° |
| C3 | C1 | C2 | H4 | 177.3° | 60.0° |
| C1 | C3 | H7 | H6 | 120.0° | 119.9° |
| C1 | C3 | H7 | H8 | 120.0° | 120.0° |
| C1 | C3 | H6 | H8 | 120.0° | 120.0° |
| C3 | C1 | C | H1 | 62.4° | 59.9° |
| C3 | C1 | C | H2 | 57.6° | 180.0° |
| C3 | C1 | C | H | 177.5° | 60.0° |
| C1 | C2 | H5 | H3 | 120.0° | 120.0° |
| C1 | C2 | H5 | H4 | 120.0° | 120.0° |
| C1 | C2 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | C3 | H7 | 56.5° | 60.0° |
| C2 | C1 | C3 | H6 | 176.4° | 180.0° |
| C2 | C1 | C3 | H8 | 63.6° | 60.0° |
| C2 | C1 | C | H1 | 60.6° | 60.0° |
| C2 | C1 | C | H2 | 179.4° | 60.0° |
| C2 | C1 | C | H | 59.4° | 180.0° |
| C18 | C12 | C11 | N | 133.5° | 140.6° |
| C18 | C12 | C11 | O2 | 47.1° | 39.6° |
| C12 | C18 | C17 | H19 | 179.6° | 179.8° |
| C11 | C12 | C18 | BR | 2.8° | 0.8° |
| C12 | C11 | N | O2 | 179.4° | 179.8° |
| C12 | C11 | N | C10 | 173.3° | 179.9° |
| BR | C18 | C17 | H19 | 0.9° | 0.2° |
| C11 | N | C10 | C9 | 153.1° | 160.4° |
| C11 | N | C10 | H15 | 34.2° | 80.6° |
| C11 | N | C10 | H14 | 88.1° | 41.4° |
| C11 | N | C7 | H9 | 58.8° | 63.6° |
| N | C10 | C9 | H15 | 118.8° | 118.9° |
| N | C10 | C9 | H14 | 118.8° | 119.1° |
| C10 | N | C11 | O2 | 7.3° | 0.1° |
| N | C10 | C9 | H13 | 157.4° | 153.8° |
| N | C10 | C9 | H12 | 80.5° | 82.4° |
| N | C10 | H15 | H14 | 123.4° | 122.0° |
| C10 | N | C7 | H9 | 122.8° | 117.7° |
| C10 | C9 | C8 | H10 | 83.8° | 154.7° |
| C10 | C9 | C8 | H11 | 154.8° | 81.8° |
| C10 | C9 | H13 | H12 | 123.1° | 123.9° |
| C9 | C10 | H15 | H14 | 123.4° | 122.0° |
| H5 | C2 | H3 | H4 | 120.0° | 120.0° |
| H7 | C3 | H6 | H8 | 120.0° | 120.0° |
| H10 | C8 | C9 | H13 | 35.2° | 87.2° |
| H10 | C8 | C9 | H12 | 157.3° | 36.6° |
| H10 | C8 | C7 | H9 | 141.8° | 22.4° |
| H11 | C8 | C9 | H13 | 86.3° | 36.2° |
| H11 | C8 | C9 | H12 | 35.8° | 160.0° |
| H11 | C8 | C7 | H9 | 20.3° | 145.9° |
| H13 | C9 | C10 | H15 | 83.8° | 34.9° |
| H13 | C9 | C10 | H14 | 38.6° | 87.1° |
| H12 | C9 | C10 | H15 | 38.3° | 158.7° |
| H12 | C9 | C10 | H14 | 160.7° | 36.7° |
| H17 | C15 | C16 | H18 | 0.4° | 0.0° |
| H18 | C16 | C17 | H19 | 0.3° | 0.4° |
| H1 | C | H2 | H | 120.0° | 120.0° |
