ORG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.28Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.45Å | Aromatic |
| C2 | N3 | sing | 1.33Å | 1.45Å | Aromatic |
| C2 | N7 | sing | 1.38Å | 1.31Å | |
| N3 | C4 | doub | 1.33Å | 1.29Å | Aromatic |
| C4 | N5 | sing | 1.33Å | 1.45Å | Aromatic |
| C4 | N8 | sing | 1.38Å | 1.32Å | |
| N5 | C6 | doub | 1.33Å | 1.28Å | Aromatic |
| C6 | C9 | sing | 1.43Å | 1.42Å | |
| N7 | C16 | sing | 1.46Å | 1.47Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N8 | C10 | sing | 1.47Å | 1.48Å | |
| N8 | C14 | sing | 1.47Å | 1.48Å | |
| C9 | N15 | trip | 1.14Å | 1.38Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | N12 | sing | 1.47Å | 1.50Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| N12 | C13 | sing | 1.47Å | 1.50Å | |
| N12 | HN12 | sing | 1.01Å | 1.00Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.56Å | |
| C16 | C21 | sing | 1.53Å | 1.56Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.57Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.57Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.57Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.8° | 119.9° |
| N1 | C2 | N3 | 116.6° | 120.0° |
| N1 | C2 | N7 | 122.9° | 120.0° |
| N1 | C6 | N5 | 117.4° | 120.0° |
| N1 | C6 | C9 | 121.6° | 120.0° |
| N3 | C2 | N7 | 120.5° | 120.0° |
| C2 | N3 | C4 | 124.0° | 120.0° |
| C2 | N7 | C16 | 123.8° | 120.0° |
| C2 | N7 | HN7 | 105.0° | 119.9° |
| N3 | C4 | N5 | 115.7° | 120.0° |
| N3 | C4 | N8 | 122.6° | 120.0° |
| N5 | C4 | N8 | 121.7° | 120.0° |
| C4 | N5 | C6 | 123.5° | 120.0° |
| C4 | N8 | C10 | 121.8° | 111.0° |
| C4 | N8 | C14 | 121.1° | 111.0° |
| N5 | C6 | C9 | 121.0° | 120.0° |
| C6 | C9 | N15 | 129.6° | 179.9° |
| C16 | N7 | HN7 | 104.9° | 120.0° |
| N7 | C16 | C17 | 111.4° | 109.5° |
| N7 | C16 | C21 | 109.2° | 109.4° |
| N7 | C16 | H16 | 108.5° | 109.5° |
| C10 | N8 | C14 | 117.1° | 110.9° |
| N8 | C10 | C11 | 108.1° | 109.4° |
| N8 | C10 | H10 | 109.9° | 109.5° |
| N8 | C10 | H10A | 109.9° | 109.5° |
| N8 | C14 | C13 | 108.0° | 109.4° |
| N8 | C14 | H14 | 109.9° | 109.5° |
| N8 | C14 | H14A | 109.9° | 109.5° |
| C11 | C10 | H10 | 109.9° | 109.5° |
| C11 | C10 | H10A | 109.9° | 109.4° |
| C10 | C11 | N12 | 109.3° | 109.4° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| C10 | C11 | H11A | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.0° | 109.5° |
| N12 | C11 | H11 | 109.5° | 109.4° |
| N12 | C11 | H11A | 109.5° | 109.5° |
| C11 | N12 | C13 | 114.3° | 110.8° |
| C11 | N12 | HN12 | 107.9° | 111.0° |
| H11 | C11 | H11A | 109.4° | 109.5° |
| C13 | N12 | HN12 | 107.9° | 111.0° |
| N12 | C13 | C14 | 109.1° | 109.4° |
| N12 | C13 | H13 | 109.6° | 109.5° |
| N12 | C13 | H13A | 109.6° | 109.5° |
| C14 | C13 | H13 | 109.6° | 109.5° |
| C14 | C13 | H13A | 109.6° | 109.5° |
| C13 | C14 | H14 | 110.0° | 109.5° |
| C13 | C14 | H14A | 110.0° | 109.4° |
| H13 | C13 | H13A | 109.4° | 109.5° |
| H14 | C14 | H14A | 109.0° | 109.5° |
| C17 | C16 | C21 | 110.0° | 109.5° |
| C17 | C16 | H16 | 107.8° | 109.5° |
| C16 | C17 | C18 | 111.3° | 109.5° |
| C16 | C17 | H17 | 108.9° | 109.4° |
| C16 | C17 | H17A | 108.8° | 109.5° |
| C21 | C16 | H16 | 110.0° | 109.4° |
| C16 | C21 | C20 | 110.7° | 109.5° |
| C16 | C21 | H21 | 109.1° | 109.5° |
| C16 | C21 | H21A | 109.1° | 109.5° |
| C18 | C17 | H17 | 108.9° | 109.5° |
| C18 | C17 | H17A | 108.9° | 109.5° |
| C17 | C18 | C19 | 110.1° | 109.5° |
| C17 | C18 | H18 | 109.3° | 109.4° |
| C17 | C18 | H18A | 109.3° | 109.5° |
| H17 | C17 | H17A | 110.1° | 109.5° |
| C19 | C18 | H18 | 109.3° | 109.5° |
| C19 | C18 | H18A | 109.3° | 109.5° |
| C18 | C19 | C20 | 111.1° | 109.5° |
| C18 | C19 | H19 | 108.9° | 109.5° |
| C18 | C19 | H19A | 108.9° | 109.5° |
| H18 | C18 | H18A | 109.7° | 109.5° |
| C20 | C19 | H19 | 109.0° | 109.4° |
| C20 | C19 | H19A | 108.9° | 109.4° |
| C19 | C20 | C21 | 110.9° | 109.4° |
| C19 | C20 | H20 | 109.0° | 109.4° |
| C19 | C20 | H20A | 109.0° | 109.5° |
| H19 | C19 | H19A | 110.0° | 109.5° |
| C21 | C20 | H20 | 109.0° | 109.5° |
| C21 | C20 | H20A | 109.0° | 109.5° |
| C20 | C21 | H21 | 109.0° | 109.5° |
| C20 | C21 | H21A | 109.0° | 109.4° |
| H20 | C20 | H20A | 109.9° | 109.5° |
| H21 | C21 | H21A | 109.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | N7 | 179.9° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C6 | N5 | 0.0° | 0.1° |
| C2 | N1 | C6 | C9 | 179.9° | 180.0° |
| N1 | C2 | N7 | C16 | 19.4° | 0.1° |
| N1 | C2 | N7 | HN7 | 139.4° | 180.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.1° |
| C6 | N1 | C2 | N7 | 179.8° | 180.0° |
| N1 | C6 | N5 | C4 | 0.1° | 0.0° |
| N1 | C6 | N5 | C9 | 179.9° | 179.9° |
| N1 | C6 | C9 | N15 | 177.4° | 19.9° |
| C2 | N3 | C4 | N5 | 0.0° | 0.0° |
| C2 | N3 | C4 | N8 | 179.9° | 180.0° |
| N3 | C2 | N7 | C16 | 160.7° | 180.0° |
| N3 | C2 | N7 | HN7 | 40.7° | 0.0° |
| N7 | C2 | N3 | C4 | 179.8° | 180.0° |
| C2 | N7 | C16 | HN7 | 120.0° | 179.9° |
| C2 | N7 | C16 | C17 | 79.1° | 155.0° |
| C2 | N7 | C16 | C21 | 159.3° | 85.0° |
| C2 | N7 | C16 | H16 | 39.4° | 34.9° |
| N3 | C4 | N5 | N8 | 179.9° | 180.0° |
| N3 | C4 | N5 | C6 | 0.1° | 0.0° |
| N3 | C4 | N8 | C10 | 0.2° | 180.0° |
| N3 | C4 | N8 | C14 | 180.0° | 56.2° |
| C4 | N5 | C6 | C9 | 179.8° | 179.9° |
| N5 | C4 | N8 | C10 | 179.6° | 0.0° |
| N5 | C4 | N8 | C14 | 0.2° | 123.8° |
| N8 | C4 | N5 | C6 | 179.8° | 180.0° |
| C4 | N8 | C10 | C14 | 179.8° | 123.9° |
| C4 | N8 | C10 | C11 | 123.2° | 176.8° |
| C4 | N8 | C10 | H10 | 116.7° | 63.2° |
| C4 | N8 | C10 | H10A | 3.3° | 56.9° |
| C4 | N8 | C14 | C13 | 122.6° | 176.8° |
| C4 | N8 | C14 | H14 | 2.6° | 56.9° |
| C4 | N8 | C14 | H14A | 117.3° | 63.2° |
| N5 | C6 | C9 | N15 | 2.7° | 160.2° |
| N7 | C16 | C17 | C21 | 121.2° | 120.0° |
| N7 | C16 | C17 | H16 | 118.9° | 120.1° |
| N7 | C16 | C21 | H16 | 119.0° | 120.0° |
| N7 | C16 | C17 | C18 | 179.5° | 180.0° |
| N7 | C16 | C17 | H17 | 60.5° | 60.0° |
| N7 | C16 | C17 | H17A | 59.5° | 60.0° |
| N7 | C16 | C21 | C20 | 180.0° | 180.0° |
| N7 | C16 | C21 | H21 | 60.0° | 60.0° |
| N7 | C16 | C21 | H21A | 60.0° | 60.0° |
| HN7 | N7 | C16 | C17 | 41.0° | 25.0° |
| HN7 | N7 | C16 | C21 | 80.7° | 95.0° |
| HN7 | N7 | C16 | H16 | 159.4° | 145.1° |
| N8 | C10 | C11 | H10 | 120.0° | 120.0° |
| N8 | C10 | C11 | H10A | 120.0° | 120.0° |
| N8 | C10 | H10 | H10A | 120.6° | 120.1° |
| N8 | C10 | C11 | N12 | 52.8° | 58.4° |
| N8 | C10 | C11 | H11 | 172.8° | 178.4° |
| N8 | C10 | C11 | H11A | 67.1° | 61.5° |
| C10 | N8 | C14 | C13 | 57.2° | 59.3° |
| C10 | N8 | C14 | H14 | 177.2° | 179.3° |
| C10 | N8 | C14 | H14A | 62.8° | 60.6° |
| C14 | N8 | C10 | C11 | 56.6° | 59.3° |
| C14 | N8 | C10 | H10 | 63.4° | 60.6° |
| C14 | N8 | C10 | H10A | 176.6° | 179.3° |
| N8 | C14 | C13 | N12 | 53.9° | 58.4° |
| N8 | C14 | C13 | H14 | 120.0° | 120.0° |
| N8 | C14 | C13 | H14A | 120.0° | 120.0° |
| N8 | C14 | C13 | H13 | 173.9° | 178.4° |
| N8 | C14 | C13 | H13A | 66.1° | 61.6° |
| N8 | C14 | H14 | H14A | 120.6° | 120.1° |
| C11 | C10 | H10 | H10A | 120.5° | 120.0° |
| C10 | C11 | N12 | H11 | 120.0° | 120.0° |
| C10 | C11 | N12 | H11A | 120.0° | 120.0° |
| C10 | C11 | H11 | H11A | 120.1° | 120.1° |
| C10 | C11 | N12 | C13 | 57.8° | 59.3° |
| C10 | C11 | N12 | HN12 | 62.2° | 64.5° |
| H10 | C10 | C11 | N12 | 67.2° | 61.5° |
| H10 | C10 | C11 | H11 | 52.9° | 58.4° |
| H10 | C10 | C11 | H11A | 172.9° | 178.5° |
| H10A | C10 | C11 | N12 | 172.8° | 178.4° |
| H10A | C10 | C11 | H11 | 67.1° | 61.7° |
| H10A | C10 | C11 | H11A | 52.9° | 58.4° |
| N12 | C11 | H11 | H11A | 120.1° | 120.0° |
| C11 | N12 | C13 | HN12 | 120.0° | 123.8° |
| C11 | N12 | C13 | C14 | 58.4° | 59.3° |
| C11 | N12 | C13 | H13 | 178.4° | 179.3° |
| C11 | N12 | C13 | H13A | 61.6° | 60.7° |
| H11 | C11 | N12 | C13 | 177.8° | 179.3° |
| H11 | C11 | N12 | HN12 | 57.8° | 55.5° |
| H11A | C11 | N12 | C13 | 62.1° | 60.7° |
| H11A | C11 | N12 | HN12 | 177.8° | 175.5° |
| N12 | C13 | C14 | H13 | 120.0° | 120.0° |
| N12 | C13 | C14 | H13A | 120.0° | 120.0° |
| N12 | C13 | H13 | H13A | 120.1° | 120.0° |
| N12 | C13 | C14 | H14 | 173.9° | 178.4° |
| N12 | C13 | C14 | H14A | 66.1° | 61.6° |
| HN12 | N12 | C13 | C14 | 61.6° | 64.5° |
| HN12 | N12 | C13 | H13 | 58.4° | 55.5° |
| HN12 | N12 | C13 | H13A | 178.4° | 175.5° |
| C14 | C13 | H13 | H13A | 120.2° | 120.1° |
| C13 | C14 | H14 | H14A | 120.6° | 120.0° |
| H13 | C13 | C14 | H14 | 66.1° | 61.7° |
| H13 | C13 | C14 | H14A | 53.9° | 58.4° |
| H13A | C13 | C14 | H14 | 53.9° | 58.4° |
| H13A | C13 | C14 | H14A | 173.9° | 178.4° |
| C17 | C16 | C21 | H16 | 118.5° | 120.0° |
| C16 | C17 | C18 | H17 | 120.0° | 120.0° |
| C16 | C17 | C18 | H17A | 120.0° | 120.0° |
| C16 | C17 | H17 | H17A | 119.2° | 120.0° |
| C16 | C17 | C18 | C19 | 57.3° | 60.0° |
| C16 | C17 | C18 | H18 | 62.7° | 59.9° |
| C16 | C17 | C18 | H18A | 177.3° | 179.9° |
| C17 | C16 | C21 | C20 | 57.5° | 60.0° |
| C17 | C16 | C21 | H21 | 62.5° | 60.0° |
| C17 | C16 | C21 | H21A | 177.5° | 180.0° |
| C21 | C16 | C17 | C18 | 58.3° | 60.0° |
| C21 | C16 | C17 | H17 | 178.3° | 180.0° |
| C21 | C16 | C17 | H17A | 61.7° | 60.0° |
| C16 | C21 | C20 | C19 | 56.8° | 60.0° |
| C16 | C21 | C20 | H21 | 120.0° | 120.0° |
| C16 | C21 | C20 | H21A | 120.0° | 120.0° |
| C16 | C21 | C20 | H20 | 63.3° | 60.0° |
| C16 | C21 | C20 | H20A | 176.8° | 180.0° |
| C16 | C21 | H21 | H21A | 119.5° | 120.1° |
| H16 | C16 | C17 | C18 | 61.6° | 59.9° |
| H16 | C16 | C17 | H17 | 58.4° | 60.1° |
| H16 | C16 | C17 | H17A | 178.4° | 180.0° |
| H16 | C16 | C21 | C20 | 61.0° | 60.0° |
| H16 | C16 | C21 | H21 | 179.0° | 180.0° |
| H16 | C16 | C21 | H21A | 59.0° | 60.0° |
| C18 | C17 | H17 | H17A | 119.3° | 120.0° |
| C17 | C18 | C19 | H18 | 120.0° | 119.9° |
| C17 | C18 | C19 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18A | 119.7° | 120.0° |
| C17 | C18 | C19 | C20 | 55.8° | 60.0° |
| C17 | C18 | C19 | H19 | 175.9° | 179.9° |
| C17 | C18 | C19 | H19A | 64.1° | 60.0° |
| H17 | C17 | C18 | C19 | 177.3° | 180.0° |
| H17 | C17 | C18 | H18 | 57.3° | 60.0° |
| H17 | C17 | C18 | H18A | 62.7° | 59.9° |
| H17A | C17 | C18 | C19 | 62.7° | 60.0° |
| H17A | C17 | C18 | H18 | 177.3° | 180.0° |
| H17A | C17 | C18 | H18A | 57.3° | 60.1° |
| C19 | C18 | H18 | H18A | 119.8° | 120.1° |
| C18 | C19 | C20 | H19 | 120.0° | 120.0° |
| C18 | C19 | C20 | H19A | 120.0° | 120.0° |
| C18 | C19 | H19 | H19A | 119.3° | 120.0° |
| C18 | C19 | C20 | C21 | 55.9° | 60.0° |
| C18 | C19 | C20 | H20 | 64.1° | 60.0° |
| C18 | C19 | C20 | H20A | 176.0° | 179.9° |
| H18 | C18 | C19 | C20 | 64.1° | 59.9° |
| H18 | C18 | C19 | H19 | 55.9° | 60.0° |
| H18 | C18 | C19 | H19A | 175.9° | 179.9° |
| H18A | C18 | C19 | C20 | 175.9° | 180.0° |
| H18A | C18 | C19 | H19 | 64.1° | 60.0° |
| H18A | C18 | C19 | H19A | 55.9° | 60.0° |
| C20 | C19 | H19 | H19A | 119.4° | 120.0° |
| C19 | C20 | C21 | H20 | 120.0° | 120.0° |
| C19 | C20 | C21 | H20A | 120.0° | 120.0° |
| C19 | C20 | H20 | H20A | 119.4° | 120.0° |
| C19 | C20 | C21 | H21 | 63.2° | 60.0° |
| C19 | C20 | C21 | H21A | 176.8° | 180.0° |
| H19 | C19 | C20 | C21 | 175.9° | 180.0° |
| H19 | C19 | C20 | H20 | 55.9° | 60.0° |
| H19 | C19 | C20 | H20A | 64.1° | 60.0° |
| H19A | C19 | C20 | C21 | 64.0° | 60.0° |
| H19A | C19 | C20 | H20 | 175.9° | 180.0° |
| H19A | C19 | C20 | H20A | 56.0° | 60.0° |
| C21 | C20 | H20 | H20A | 119.4° | 120.1° |
| C20 | C21 | H21 | H21A | 119.5° | 119.9° |
| H20 | C20 | C21 | H21 | 176.7° | 180.0° |
| H20 | C20 | C21 | H21A | 56.7° | 60.1° |
| H20A | C20 | C21 | H21 | 56.8° | 60.0° |
| H20A | C20 | C21 | H21A | 63.2° | 59.9° |
