P49
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| N2 | C3 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.33Å | Aromatic |
| C3 | N15 | sing | 1.39Å | 1.44Å | |
| N4 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.46Å | Aromatic |
| C5 | C8 | sing | 1.50Å | 1.56Å | |
| C6 | C10 | sing | 1.47Å | 1.44Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.57Å | |
| C7 | C9 | sing | 1.50Å | 1.56Å | |
| C9 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.35Å | 1.42Å | Aromatic |
| N11 | N12 | sing | 1.29Å | 1.36Å | Aromatic |
| N11 | C14 | sing | 1.47Å | 1.49Å | |
| N12 | C13 | doub | 1.32Å | 1.39Å | Aromatic |
| C13 | C22 | sing | 1.48Å | 1.52Å | |
| N15 | C16 | sing | 1.40Å | 1.45Å | |
| C16 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C16 | C21 | doub | 1.39Å | 1.43Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | O23 | sing | 1.35Å | 1.37Å | |
| C22 | O24 | doub | 1.21Å | 1.23Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C5 | 121.2° | 119.1° |
| C1 | N2 | C3 | 118.5° | 121.4° |
| N2 | C1 | H1 | 119.4° | 120.4° |
| C1 | C5 | C6 | 116.0° | 117.9° |
| C1 | C5 | C8 | 122.0° | 120.8° |
| C5 | C1 | H1 | 119.4° | 120.5° |
| N2 | C3 | N4 | 125.1° | 121.5° |
| N2 | C3 | N15 | 121.0° | 119.2° |
| N4 | C3 | N15 | 113.8° | 119.3° |
| C3 | N4 | C6 | 119.6° | 120.1° |
| C3 | N15 | C16 | 136.1° | 120.0° |
| C3 | N15 | H15 | 111.9° | 119.9° |
| N4 | C6 | C5 | 119.5° | 119.9° |
| N4 | C6 | C10 | 121.0° | 123.0° |
| C6 | C5 | C8 | 121.9° | 121.3° |
| C5 | C6 | C10 | 119.4° | 117.2° |
| C5 | C8 | C7 | 115.1° | 112.5° |
| C5 | C8 | H81C | 107.6° | 108.9° |
| C5 | C8 | H82C | 106.3° | 108.9° |
| C6 | C10 | C9 | 122.6° | 120.3° |
| C6 | C10 | N11 | 130.1° | 132.6° |
| C8 | C7 | C9 | 114.3° | 109.7° |
| C7 | C8 | H81C | 107.6° | 108.9° |
| C7 | C8 | H82C | 106.3° | 108.8° |
| C8 | C7 | H71C | 107.9° | 109.5° |
| C8 | C7 | H72C | 106.8° | 109.4° |
| C7 | C9 | C10 | 121.9° | 122.6° |
| C7 | C9 | C13 | 131.4° | 131.7° |
| C9 | C7 | H71C | 107.9° | 109.4° |
| C9 | C7 | H72C | 106.8° | 109.4° |
| C10 | C9 | C13 | 106.6° | 105.6° |
| C9 | C10 | N11 | 107.3° | 107.0° |
| C9 | C13 | N12 | 108.6° | 107.1° |
| C9 | C13 | C22 | 127.5° | 126.4° |
| C10 | N11 | N12 | 107.8° | 109.7° |
| C10 | N11 | C14 | 132.5° | 125.1° |
| N12 | N11 | C14 | 119.7° | 125.2° |
| N11 | N12 | C13 | 109.8° | 110.5° |
| N11 | C14 | H141 | 109.5° | 109.5° |
| N11 | C14 | H142 | 109.5° | 109.5° |
| N11 | C14 | H143 | 109.4° | 109.5° |
| N12 | C13 | C22 | 124.0° | 126.5° |
| C13 | C22 | O23 | 112.4° | 120.0° |
| C13 | C22 | O24 | 124.0° | 120.0° |
| N15 | C16 | C17 | 123.5° | 120.0° |
| N15 | C16 | C21 | 117.4° | 120.1° |
| C16 | N15 | H15 | 111.9° | 120.1° |
| C17 | C16 | C21 | 119.1° | 119.9° |
| C16 | C17 | C18 | 120.3° | 119.9° |
| C16 | C17 | H17 | 119.9° | 120.1° |
| C16 | C21 | C20 | 120.5° | 119.9° |
| C16 | C21 | H21 | 119.8° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.0° |
| C18 | C17 | H17 | 119.9° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C18 | C19 | C20 | 120.4° | 120.2° |
| C19 | C18 | H18 | 120.0° | 120.0° |
| C18 | C19 | H19 | 119.8° | 119.9° |
| C19 | C20 | C21 | 119.8° | 120.1° |
| C20 | C19 | H19 | 119.8° | 119.9° |
| C19 | C20 | H20 | 120.1° | 120.0° |
| C20 | C21 | H21 | 119.7° | 120.1° |
| C21 | C20 | H20 | 120.1° | 119.9° |
| O23 | C22 | O24 | 123.6° | 120.0° |
| C22 | O23 | H23 | 109.5° | 117.0° |
| H81C | C8 | H82C | 114.1° | 108.7° |
| H71C | C7 | H72C | 113.3° | 109.4° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C5 | H1 | 180.0° | 179.7° |
| C1 | N2 | C3 | N4 | 0.2° | 0.9° |
| C1 | N2 | C3 | N15 | 180.0° | 179.1° |
| N2 | C1 | C5 | C6 | 0.2° | 1.6° |
| N2 | C1 | C5 | C8 | 176.5° | 176.4° |
| C5 | C1 | N2 | C3 | 0.1° | 0.1° |
| C1 | C5 | C6 | N4 | 0.3° | 2.5° |
| C1 | C5 | C6 | C8 | 176.3° | 178.0° |
| C1 | C5 | C6 | C10 | 177.6° | 177.0° |
| C1 | C5 | C8 | C7 | 159.3° | 146.7° |
| C1 | C5 | C8 | H81C | 39.3° | 92.4° |
| C1 | C5 | C8 | H82C | 83.3° | 26.0° |
| N2 | C3 | N4 | N15 | 179.8° | 180.0° |
| N2 | C3 | N4 | C6 | 0.1° | 0.0° |
| N2 | C3 | N15 | C16 | 179.9° | 5.6° |
| C3 | N2 | C1 | H1 | 179.9° | 179.6° |
| N2 | C3 | N15 | H15 | 0.1° | 174.5° |
| C3 | N4 | C6 | C5 | 0.2° | 1.7° |
| C3 | N4 | C6 | C10 | 177.7° | 177.7° |
| N4 | C3 | N15 | C16 | 0.1° | 174.4° |
| N4 | C3 | N15 | H15 | 179.9° | 5.5° |
| N15 | C3 | N4 | C6 | 179.9° | 180.0° |
| C3 | N15 | C16 | H15 | 180.0° | 179.9° |
| C3 | N15 | C16 | C17 | 38.1° | 146.6° |
| C3 | N15 | C16 | C21 | 141.9° | 33.7° |
| N4 | C6 | C5 | C10 | 177.9° | 179.5° |
| N4 | C6 | C5 | C8 | 176.6° | 175.5° |
| N4 | C6 | C10 | C9 | 166.2° | 166.1° |
| N4 | C6 | C10 | N11 | 13.6° | 13.9° |
| C6 | C5 | C8 | C7 | 16.8° | 35.4° |
| C5 | C6 | C10 | C9 | 11.6° | 13.3° |
| C5 | C6 | C10 | N11 | 168.5° | 166.6° |
| C6 | C5 | C1 | H1 | 179.8° | 178.7° |
| C6 | C5 | C8 | H81C | 136.8° | 85.5° |
| C6 | C5 | C8 | H82C | 100.6° | 156.1° |
| C8 | C5 | C6 | C10 | 1.3° | 5.0° |
| C5 | C8 | C7 | H81C | 120.0° | 120.9° |
| C5 | C8 | C7 | H82C | 117.4° | 120.7° |
| C5 | C8 | C7 | C9 | 24.0° | 45.4° |
| C8 | C5 | C1 | H1 | 3.5° | 3.3° |
| C5 | C8 | H81C | H82C | 117.7° | 118.5° |
| C5 | C8 | C7 | H71C | 96.1° | 165.4° |
| C5 | C8 | C7 | H72C | 141.8° | 74.7° |
| C6 | C10 | C9 | C7 | 2.5° | 1.1° |
| C6 | C10 | C9 | N11 | 179.9° | 179.9° |
| C6 | C10 | C9 | C13 | 179.9° | 179.0° |
| C6 | C10 | N11 | N12 | 179.9° | 179.0° |
| C6 | C10 | N11 | C14 | 0.1° | 0.9° |
| C8 | C7 | C9 | H71C | 120.0° | 120.1° |
| C8 | C7 | C9 | H72C | 117.8° | 120.1° |
| C8 | C7 | C9 | C10 | 15.8° | 30.8° |
| C8 | C7 | C9 | C13 | 161.1° | 149.3° |
| C7 | C8 | H81C | H82C | 117.6° | 118.4° |
| C8 | C7 | H71C | H72C | 118.0° | 119.9° |
| C7 | C9 | C10 | C13 | 177.6° | 179.9° |
| C7 | C9 | C10 | N11 | 177.6° | 179.0° |
| C7 | C9 | C13 | N12 | 177.3° | 179.2° |
| C7 | C9 | C13 | C22 | 2.7° | 0.7° |
| C9 | C7 | C8 | H81C | 143.9° | 75.5° |
| C9 | C7 | C8 | H82C | 93.5° | 166.1° |
| C9 | C7 | H71C | H72C | 118.0° | 119.8° |
| C9 | C10 | N11 | N12 | 0.0° | 0.9° |
| C9 | C10 | N11 | C14 | 179.9° | 179.2° |
| C10 | C9 | C13 | N12 | 0.0° | 0.7° |
| C10 | C9 | C13 | C22 | 180.0° | 179.4° |
| C10 | C9 | C7 | H71C | 104.2° | 150.9° |
| C10 | C9 | C7 | H72C | 133.6° | 89.3° |
| C13 | C9 | C10 | N11 | 0.0° | 1.0° |
| C9 | C13 | N12 | N11 | 0.0° | 0.1° |
| C9 | C13 | N12 | C22 | 180.0° | 179.9° |
| C9 | C13 | C22 | O23 | 180.0° | 180.0° |
| C9 | C13 | C22 | O24 | 0.0° | 0.1° |
| C13 | C9 | C7 | H71C | 78.9° | 29.2° |
| C13 | C9 | C7 | H72C | 43.3° | 90.6° |
| C10 | N11 | N12 | C14 | 180.0° | 179.9° |
| C10 | N11 | N12 | C13 | 0.0° | 0.5° |
| C10 | N11 | C14 | H141 | 130.2° | 90.0° |
| C10 | N11 | C14 | H142 | 109.9° | 150.0° |
| C10 | N11 | C14 | H143 | 10.1° | 30.1° |
| N11 | N12 | C13 | C22 | 180.0° | 180.0° |
| N12 | N11 | C14 | H141 | 49.8° | 89.9° |
| N12 | N11 | C14 | H142 | 70.2° | 30.1° |
| N12 | N11 | C14 | H143 | 169.8° | 150.0° |
| C14 | N11 | N12 | C13 | 179.9° | 179.6° |
| N11 | C14 | H141 | H142 | 120.0° | 120.0° |
| N11 | C14 | H141 | H143 | 120.0° | 120.0° |
| N11 | C14 | H142 | H143 | 120.0° | 120.0° |
| N12 | C13 | C22 | O23 | 0.1° | 0.0° |
| N12 | C13 | C22 | O24 | 179.9° | 180.0° |
| C13 | C22 | O23 | O24 | 180.0° | 180.0° |
| C13 | C22 | O23 | H23 | 180.0° | 179.9° |
| N15 | C16 | C17 | C21 | 179.9° | 179.7° |
| N15 | C16 | C17 | C18 | 179.9° | 180.0° |
| N15 | C16 | C21 | C20 | 179.9° | 179.7° |
| N15 | C16 | C17 | H17 | 0.1° | 0.1° |
| N15 | C16 | C21 | H21 | 0.1° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.0° | 0.1° |
| C17 | C16 | C21 | C20 | 0.0° | 0.6° |
| C17 | C16 | N15 | H15 | 141.9° | 33.5° |
| C17 | C16 | C21 | H21 | 180.0° | 179.7° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C21 | C16 | C17 | C18 | 0.0° | 0.3° |
| C16 | C21 | C20 | C19 | 0.0° | 0.6° |
| C16 | C21 | C20 | H21 | 180.0° | 179.8° |
| C21 | C16 | N15 | H15 | 38.1° | 146.2° |
| C21 | C16 | C17 | H17 | 180.0° | 179.8° |
| C16 | C21 | C20 | H20 | 180.0° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C19 | C18 | C17 | H17 | 180.0° | 180.0° |
| C18 | C19 | C20 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C19 | C20 | C21 | H21 | 180.0° | 179.7° |
| C20 | C19 | C18 | H18 | 179.9° | 180.0° |
| C21 | C20 | C19 | H19 | 180.0° | 179.8° |
| O24 | C22 | O23 | H23 | 0.0° | 0.0° |
| H81C | C8 | C7 | H71C | 23.9° | 44.5° |
| H81C | C8 | C7 | H72C | 98.2° | 164.5° |
| H82C | C8 | C7 | H71C | 146.5° | 73.8° |
| H82C | C8 | C7 | H72C | 24.4° | 46.1° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| H17 | C17 | C18 | H18 | 0.0° | 0.1° |
| H21 | C21 | C20 | H20 | 0.0° | 0.1° |
| H18 | C18 | C19 | H19 | 0.0° | 0.1° |
| H19 | C19 | C20 | H20 | 0.0° | 0.0° |
