M06
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | N14 | sing | 1.40Å | 1.35Å | Aromatic |
| N15 | C16 | doub | 1.32Å | 1.36Å | Aromatic |
| N14 | C13 | sing | 1.34Å | 1.38Å | Aromatic |
| C16 | N18 | sing | 1.34Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.47Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.35Å | 1.36Å | |
| C2 | N | sing | 1.36Å | 1.38Å | |
| N18 | C19 | doub | 1.31Å | 1.41Å | Aromatic |
| C13 | C22 | sing | 1.51Å | 1.52Å | |
| C13 | C17 | doub | 1.38Å | 1.44Å | Aromatic |
| C1 | C | sing | 1.40Å | 1.44Å | |
| C22 | N | sing | 1.46Å | 1.49Å | |
| C17 | C21 | sing | 1.41Å | 1.45Å | Aromatic |
| N | C3 | sing | 1.35Å | 1.43Å | |
| C19 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C | C6 | sing | 1.51Å | 1.51Å | |
| C | C4 | doub | 1.37Å | 1.35Å | |
| C21 | C20 | doub | 1.36Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.55Å | |
| C3 | O12 | doub | 1.22Å | 1.26Å | |
| C4 | O | sing | 1.36Å | 1.37Å | |
| O | C5 | sing | 1.36Å | 1.36Å | |
| C5 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | CL | sing | 1.74Å | 1.69Å | |
| C10 | C9 | doub | 1.38Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.44Å | Aromatic |
| C8 | C23 | sing | 1.43Å | 1.39Å | |
| C23 | N24 | trip | 1.14Å | 1.13Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H26 | sing | 1.09Å | 1.10Å | |
| C6 | H36 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H122 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | N15 | C16 | 113.8° | 109.1° |
| N15 | N14 | C13 | 103.9° | 110.0° |
| N15 | N14 | HN14 | 128.0° | 125.0° |
| N15 | C16 | N18 | 127.3° | 134.5° |
| N15 | C16 | C17 | 107.3° | 106.6° |
| N14 | C13 | C22 | 121.6° | 126.1° |
| N14 | C13 | C17 | 111.8° | 107.9° |
| C13 | N14 | HN14 | 128.0° | 125.0° |
| N18 | C16 | C17 | 125.4° | 119.0° |
| C16 | N18 | C19 | 113.7° | 121.2° |
| C16 | C17 | C13 | 103.2° | 106.5° |
| C16 | C17 | C21 | 118.2° | 118.5° |
| C1 | C2 | N | 124.2° | 120.7° |
| C2 | C1 | C | 120.0° | 120.0° |
| C2 | C1 | H1 | 120.0° | 119.9° |
| C1 | C2 | H2 | 117.9° | 119.6° |
| C2 | N | C22 | 117.7° | 119.6° |
| C2 | N | C3 | 120.7° | 120.8° |
| N | C2 | H2 | 117.9° | 119.6° |
| N18 | C19 | C20 | 127.7° | 122.6° |
| N18 | C19 | H19 | 116.1° | 118.7° |
| C22 | C13 | C17 | 126.5° | 126.1° |
| C13 | C22 | N | 98.4° | 109.5° |
| C13 | C22 | H122 | 113.3° | 109.5° |
| C13 | C22 | H222 | 113.3° | 109.5° |
| C13 | C17 | C21 | 138.5° | 135.0° |
| C1 | C | C6 | 116.3° | 120.4° |
| C1 | C | C4 | 118.2° | 119.3° |
| C | C1 | H1 | 120.0° | 120.0° |
| C22 | N | C3 | 121.5° | 119.6° |
| N | C22 | H122 | 113.4° | 109.5° |
| N | C22 | H222 | 113.3° | 109.5° |
| C17 | C21 | C20 | 119.5° | 118.1° |
| C17 | C21 | H21 | 120.2° | 120.9° |
| N | C3 | C4 | 113.9° | 120.0° |
| N | C3 | O12 | 124.8° | 120.0° |
| C19 | C20 | C21 | 115.3° | 120.6° |
| C20 | C19 | H19 | 116.2° | 118.6° |
| C19 | C20 | H20 | 122.4° | 119.7° |
| C6 | C | C4 | 125.5° | 120.4° |
| C | C6 | H16 | 109.5° | 109.5° |
| C | C6 | H26 | 109.5° | 109.5° |
| C | C6 | H36 | 109.5° | 109.5° |
| C | C4 | C3 | 122.9° | 119.2° |
| C | C4 | O | 117.3° | 120.4° |
| C21 | C20 | H20 | 122.4° | 119.6° |
| C20 | C21 | H21 | 120.2° | 121.0° |
| C4 | C3 | O12 | 121.3° | 120.0° |
| C3 | C4 | O | 119.9° | 120.4° |
| C4 | O | C5 | 122.2° | 118.0° |
| O | C5 | C11 | 121.9° | 120.0° |
| O | C5 | C7 | 114.8° | 120.0° |
| C11 | C5 | C7 | 123.3° | 120.1° |
| C5 | C11 | C10 | 117.8° | 120.2° |
| C5 | C11 | H11 | 121.1° | 119.9° |
| C5 | C7 | C8 | 118.4° | 119.8° |
| C5 | C7 | H7 | 120.8° | 120.1° |
| C11 | C10 | CL | 116.8° | 119.9° |
| C11 | C10 | C9 | 122.1° | 120.2° |
| C10 | C11 | H11 | 121.1° | 119.9° |
| C7 | C8 | C9 | 121.8° | 119.7° |
| C7 | C8 | C23 | 118.0° | 120.1° |
| C8 | C7 | H7 | 120.8° | 120.1° |
| CL | C10 | C9 | 121.1° | 119.9° |
| C10 | C9 | C8 | 116.7° | 120.0° |
| C10 | C9 | H9 | 121.7° | 120.0° |
| C9 | C8 | C23 | 120.2° | 120.1° |
| C8 | C9 | H9 | 121.6° | 120.0° |
| C8 | C23 | N24 | 179.9° | 180.0° |
| H16 | C6 | H26 | 109.4° | 109.4° |
| H16 | C6 | H36 | 109.5° | 109.5° |
| H26 | C6 | H36 | 109.5° | 109.5° |
| H122 | C22 | H222 | 105.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | N14 | C13 | HN14 | 180.0° | 180.0° |
| N14 | N15 | C16 | N18 | 179.0° | 180.0° |
| N14 | N15 | C16 | C17 | 0.8° | 0.2° |
| N15 | N14 | C13 | C22 | 176.9° | 180.0° |
| N15 | N14 | C13 | C17 | 0.8° | 0.2° |
| C16 | N15 | N14 | C13 | 1.0° | 0.0° |
| N15 | C16 | N18 | C17 | 179.8° | 179.8° |
| N15 | C16 | N18 | C19 | 178.0° | 180.0° |
| N15 | C16 | C17 | C13 | 0.2° | 0.3° |
| N15 | C16 | C17 | C21 | 179.6° | 179.7° |
| C16 | N15 | N14 | HN14 | 179.0° | 180.0° |
| N14 | C13 | C17 | C16 | 0.4° | 0.3° |
| N14 | C13 | C22 | C17 | 175.5° | 179.7° |
| N14 | C13 | C22 | N | 85.9° | 99.7° |
| N14 | C13 | C17 | C21 | 178.8° | 179.7° |
| N14 | C13 | C22 | H122 | 34.1° | 140.3° |
| N14 | C13 | C22 | H222 | 154.1° | 20.3° |
| N18 | C16 | C17 | C13 | 179.6° | 179.8° |
| N18 | C16 | C17 | C21 | 0.2° | 0.2° |
| C16 | N18 | C19 | C20 | 3.1° | 0.0° |
| C16 | N18 | C19 | H19 | 176.9° | 180.0° |
| C17 | C16 | N18 | C19 | 1.8° | 0.2° |
| C16 | C17 | C13 | C22 | 176.3° | 179.9° |
| C16 | C17 | C13 | C21 | 179.2° | 180.0° |
| C16 | C17 | C21 | C20 | 0.4° | 0.7° |
| C16 | C17 | C21 | H21 | 179.6° | 179.9° |
| C1 | C2 | N | H2 | 180.0° | 180.0° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C1 | C2 | N | C22 | 178.7° | 180.0° |
| C1 | C2 | N | C3 | 2.9° | 0.3° |
| C2 | C1 | C | C6 | 179.0° | 180.0° |
| C2 | C1 | C | C4 | 1.7° | 0.2° |
| C2 | N | C22 | C13 | 86.6° | 90.3° |
| N | C2 | C1 | C | 2.8° | 0.0° |
| C2 | N | C22 | C3 | 175.8° | 179.7° |
| C2 | N | C3 | C4 | 1.8° | 0.3° |
| C2 | N | C3 | O12 | 178.0° | 180.0° |
| N | C2 | C1 | H1 | 177.3° | 180.0° |
| C2 | N | C22 | H122 | 33.4° | 29.7° |
| C2 | N | C22 | H222 | 153.4° | 149.7° |
| N18 | C19 | C20 | H19 | 180.0° | 180.0° |
| N18 | C19 | C20 | C21 | 2.7° | 0.6° |
| N18 | C19 | C20 | H20 | 177.3° | 179.9° |
| C13 | C22 | N | H122 | 120.0° | 120.0° |
| C13 | C22 | N | H222 | 120.0° | 120.0° |
| C22 | C13 | C17 | C21 | 3.0° | 0.1° |
| C13 | C22 | N | C3 | 89.2° | 90.0° |
| C22 | C13 | N14 | HN14 | 3.0° | 0.0° |
| C13 | C22 | H122 | H222 | 124.4° | 120.0° |
| C17 | C13 | C22 | N | 89.6° | 80.0° |
| C13 | C17 | C21 | C20 | 178.8° | 179.3° |
| C17 | C13 | N14 | HN14 | 179.1° | 179.8° |
| C13 | C17 | C21 | H21 | 1.2° | 0.1° |
| C17 | C13 | C22 | H122 | 150.4° | 39.9° |
| C17 | C13 | C22 | H222 | 30.4° | 159.9° |
| C1 | C | C6 | C4 | 179.3° | 179.7° |
| C1 | C | C4 | C3 | 0.8° | 0.2° |
| C1 | C | C4 | O | 177.7° | 179.8° |
| C | C1 | C2 | H2 | 177.2° | 180.0° |
| C1 | C | C6 | H16 | 180.0° | 94.8° |
| C1 | C | C6 | H26 | 60.0° | 25.2° |
| C1 | C | C6 | H36 | 60.0° | 145.2° |
| C22 | N | C3 | C4 | 177.5° | 180.0° |
| C22 | N | C3 | O12 | 2.3° | 0.3° |
| C22 | N | C2 | H2 | 1.3° | 0.0° |
| N | C22 | H122 | H222 | 124.5° | 120.1° |
| C17 | C21 | C20 | C19 | 0.7° | 1.0° |
| C17 | C21 | C20 | H21 | 180.0° | 179.1° |
| C17 | C21 | C20 | H20 | 179.3° | 179.6° |
| N | C3 | C4 | C | 0.9° | 0.0° |
| N | C3 | C4 | O12 | 179.8° | 179.7° |
| N | C3 | C4 | O | 177.6° | 179.9° |
| C3 | N | C2 | H2 | 177.1° | 179.7° |
| C3 | N | C22 | H122 | 150.8° | 150.0° |
| C3 | N | C22 | H222 | 30.8° | 30.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.5° |
| C19 | C20 | C21 | H21 | 179.3° | 179.9° |
| C6 | C | C4 | C3 | 179.9° | 180.0° |
| C6 | C | C4 | O | 1.6° | 0.1° |
| C6 | C | C1 | H1 | 1.0° | 0.0° |
| C | C6 | H16 | H26 | 120.0° | 120.0° |
| C | C6 | H16 | H36 | 120.0° | 120.0° |
| C | C6 | H26 | H36 | 120.0° | 120.0° |
| C | C4 | C3 | O | 178.4° | 180.0° |
| C | C4 | C3 | O12 | 178.9° | 179.7° |
| C | C4 | O | C5 | 118.8° | 113.0° |
| C4 | C | C1 | H1 | 178.4° | 179.8° |
| C4 | C | C6 | H16 | 0.7° | 85.0° |
| C4 | C | C6 | H26 | 120.7° | 155.1° |
| C4 | C | C6 | H36 | 119.3° | 35.1° |
| C21 | C20 | C19 | H19 | 177.4° | 179.4° |
| C3 | C4 | O | C5 | 59.7° | 67.0° |
| O12 | C3 | C4 | O | 2.6° | 0.3° |
| C4 | O | C5 | C11 | 45.5° | 5.6° |
| C4 | O | C5 | C7 | 136.1° | 174.2° |
| O | C5 | C11 | C7 | 178.3° | 179.8° |
| O | C5 | C11 | C10 | 177.7° | 179.8° |
| O | C5 | C7 | C8 | 176.7° | 180.0° |
| O | C5 | C7 | H7 | 3.4° | 0.1° |
| O | C5 | C11 | H11 | 2.3° | 0.0° |
| C5 | C11 | C10 | H11 | 180.0° | 179.8° |
| C11 | C5 | C7 | C8 | 1.7° | 0.2° |
| C5 | C11 | C10 | CL | 179.4° | 179.7° |
| C5 | C11 | C10 | C9 | 0.8° | 0.5° |
| C11 | C5 | C7 | H7 | 178.3° | 179.7° |
| C7 | C5 | C11 | C10 | 0.5° | 0.5° |
| C5 | C7 | C8 | H7 | 180.0° | 179.9° |
| C5 | C7 | C8 | C9 | 1.6° | 0.1° |
| C5 | C7 | C8 | C23 | 179.0° | 180.0° |
| C7 | C5 | C11 | H11 | 179.5° | 179.8° |
| C11 | C10 | CL | C9 | 179.8° | 179.8° |
| C11 | C10 | C9 | C8 | 0.9° | 0.2° |
| C11 | C10 | C9 | H9 | 179.1° | 179.8° |
| C7 | C8 | C9 | C10 | 0.3° | 0.1° |
| C7 | C8 | C9 | C23 | 179.4° | 179.9° |
| C7 | C8 | C23 | N24 | 61.4° | 24.0° |
| C7 | C8 | C9 | H9 | 179.7° | 180.0° |
| CL | C10 | C9 | C8 | 179.3° | 180.0° |
| CL | C10 | C9 | H9 | 0.7° | 0.0° |
| CL | C10 | C11 | H11 | 0.6° | 0.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C23 | 179.7° | 180.0° |
| C9 | C10 | C11 | H11 | 179.2° | 179.8° |
| C9 | C8 | C23 | N24 | 119.2° | 156.0° |
| C9 | C8 | C7 | H7 | 178.4° | 180.0° |
| C23 | C8 | C7 | H7 | 1.0° | 0.1° |
| C23 | C8 | C9 | H9 | 0.3° | 0.0° |
| H1 | C1 | C2 | H2 | 2.7° | 0.0° |
| H16 | C6 | H26 | H36 | 120.0° | 120.0° |
| H19 | C19 | C20 | H20 | 2.6° | 0.1° |
| H20 | C20 | C21 | H21 | 0.7° | 0.5° |
