SDV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.22Å | 1.25Å | |
| C7 | C6 | sing | 1.47Å | 1.46Å | |
| C7 | N1 | sing | 1.35Å | 1.26Å | |
| C6 | O | sing | 1.35Å | 1.35Å | Aromatic |
| C6 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| O | N | sing | 1.21Å | 1.45Å | Aromatic |
| N | C5 | doub | 1.31Å | 1.33Å | Aromatic |
| C5 | C | sing | 1.41Å | 1.45Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.45Å | Aromatic |
| C | C1 | doub | 1.36Å | 1.45Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.48Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.51Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.48Å | Aromatic |
| N1 | C8 | sing | 1.46Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C13 | sing | 1.51Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| C13 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | N2 | sing | 1.35Å | 1.31Å | Aromatic |
| C14 | N3 | doub | 1.31Å | 1.37Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| N2 | C15 | sing | 1.40Å | 1.36Å | |
| C15 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | F | sing | 1.35Å | 1.33Å | |
| C20 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.35Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C1 | HA | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | C6 | 116.4° | 120.0° |
| O1 | C7 | N1 | 126.9° | 120.0° |
| C6 | C7 | N1 | 116.4° | 120.0° |
| C7 | C6 | O | 117.5° | 127.1° |
| C7 | C6 | C4 | 131.3° | 127.1° |
| C7 | N1 | C8 | 124.0° | 120.0° |
| C7 | N1 | H1 | 118.0° | 120.0° |
| O | C6 | C4 | 111.1° | 105.7° |
| C6 | O | N | 106.9° | 113.5° |
| C6 | C4 | C5 | 103.9° | 103.0° |
| C6 | C4 | C3 | 129.4° | 137.8° |
| O | N | C5 | 107.3° | 112.5° |
| N | C5 | C | 128.5° | 136.6° |
| N | C5 | C4 | 110.4° | 105.2° |
| C | C5 | C4 | 121.0° | 118.2° |
| C5 | C | C1 | 114.1° | 119.5° |
| C5 | C | H | 123.0° | 120.2° |
| C5 | C4 | C3 | 126.7° | 119.2° |
| C | C1 | C2 | 125.1° | 122.0° |
| C1 | C | H | 123.0° | 120.3° |
| C | C1 | HA | 117.4° | 118.9° |
| C1 | C2 | C3 | 120.0° | 121.7° |
| C2 | C1 | HA | 117.5° | 119.0° |
| C1 | C2 | H2 | 120.0° | 119.1° |
| C2 | C3 | C4 | 111.9° | 119.5° |
| C3 | C2 | H2 | 120.0° | 119.2° |
| C2 | C3 | H3 | 124.0° | 120.3° |
| C4 | C3 | H3 | 124.1° | 120.3° |
| N1 | C8 | C9 | 107.8° | 109.7° |
| N1 | C8 | C13 | 110.5° | 109.7° |
| C8 | N1 | H1 | 118.0° | 120.0° |
| N1 | C8 | H8 | 110.4° | 109.7° |
| C9 | C8 | C13 | 107.9° | 108.4° |
| C8 | C9 | C10 | 115.2° | 109.5° |
| C9 | C8 | H8 | 109.5° | 109.7° |
| C8 | C9 | H91C | 108.0° | 109.4° |
| C8 | C9 | H92C | 108.0° | 109.5° |
| C8 | C13 | C12 | 127.7° | 124.1° |
| C8 | C13 | C14 | 124.5° | 127.9° |
| C13 | C8 | H8 | 110.6° | 109.6° |
| C9 | C10 | C11 | 114.0° | 109.5° |
| C10 | C9 | H91C | 108.0° | 109.5° |
| C10 | C9 | H92C | 108.0° | 109.5° |
| C9 | C10 | H101 | 108.3° | 109.5° |
| C9 | C10 | H102 | 108.3° | 109.5° |
| C10 | C11 | C12 | 110.3° | 108.4° |
| C11 | C10 | H101 | 108.3° | 109.4° |
| C11 | C10 | H102 | 108.3° | 109.5° |
| C10 | C11 | H111 | 109.3° | 109.7° |
| C10 | C11 | H112 | 109.3° | 109.7° |
| C11 | C12 | C13 | 121.9° | 124.1° |
| C11 | C12 | N2 | 133.1° | 128.0° |
| C12 | C11 | H111 | 109.2° | 109.7° |
| C12 | C11 | H112 | 109.3° | 109.6° |
| C12 | C13 | C14 | 107.7° | 108.0° |
| C13 | C12 | N2 | 104.9° | 107.8° |
| C13 | C14 | N3 | 107.7° | 108.1° |
| C13 | C14 | H14 | 126.1° | 126.0° |
| C12 | N2 | N3 | 114.8° | 107.8° |
| C12 | N2 | C15 | 126.5° | 126.1° |
| C14 | N3 | N2 | 104.8° | 108.3° |
| N3 | C14 | H14 | 126.1° | 126.0° |
| N3 | N2 | C15 | 118.6° | 126.2° |
| N2 | C15 | C20 | 122.7° | 120.0° |
| N2 | C15 | C16 | 122.1° | 120.1° |
| C20 | C15 | C16 | 115.2° | 119.9° |
| C15 | C20 | F | 114.1° | 120.1° |
| C15 | C20 | C19 | 123.0° | 119.9° |
| C15 | C16 | C17 | 121.8° | 119.9° |
| C15 | C16 | H16 | 119.1° | 120.0° |
| F | C20 | C19 | 122.9° | 120.0° |
| C20 | C19 | C18 | 120.8° | 120.0° |
| C20 | C19 | H19 | 119.5° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.2° |
| C17 | C16 | H16 | 119.1° | 120.1° |
| C16 | C17 | H17 | 120.1° | 119.9° |
| C17 | C18 | C19 | 119.4° | 120.1° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| C17 | C18 | H18 | 120.3° | 119.9° |
| C18 | C19 | H19 | 119.6° | 120.0° |
| C19 | C18 | H18 | 120.3° | 120.0° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | C6 | N1 | 174.1° | 179.9° |
| O1 | C7 | C6 | O | 169.6° | 180.0° |
| O1 | C7 | C6 | C4 | 9.0° | 0.3° |
| O1 | C7 | N1 | C8 | 13.5° | 0.1° |
| O1 | C7 | N1 | H1 | 166.5° | 179.9° |
| C7 | C6 | O | C4 | 178.9° | 179.8° |
| C7 | C6 | O | N | 174.7° | 179.9° |
| C7 | C6 | C4 | C5 | 177.9° | 179.9° |
| C7 | C6 | C4 | C3 | 2.0° | 0.2° |
| C6 | C7 | N1 | C8 | 159.8° | 180.0° |
| C6 | C7 | N1 | H1 | 20.2° | 0.0° |
| N1 | C7 | C6 | O | 4.4° | 0.1° |
| N1 | C7 | C6 | C4 | 176.9° | 179.6° |
| C7 | N1 | C8 | H1 | 180.0° | 180.0° |
| C7 | N1 | C8 | C9 | 89.3° | 155.0° |
| C7 | N1 | C8 | C13 | 153.0° | 86.1° |
| C7 | N1 | C8 | H8 | 30.3° | 34.4° |
| C6 | O | N | C5 | 6.3° | 0.3° |
| O | C6 | C4 | C5 | 0.7° | 0.2° |
| O | C6 | C4 | C3 | 179.3° | 180.0° |
| C4 | C6 | O | N | 4.2° | 0.3° |
| C6 | C4 | C5 | N | 3.4° | 0.0° |
| C6 | C4 | C5 | C | 179.7° | 179.6° |
| C6 | C4 | C5 | C3 | 179.9° | 179.9° |
| C6 | C4 | C3 | C2 | 174.3° | 180.0° |
| C6 | C4 | C3 | H3 | 5.7° | 0.1° |
| O | N | C5 | C | 178.1° | 179.3° |
| O | N | C5 | C4 | 6.0° | 0.2° |
| N | C5 | C | C4 | 175.5° | 179.4° |
| N | C5 | C | C1 | 166.6° | 180.0° |
| N | C5 | C4 | C3 | 176.5° | 179.9° |
| N | C5 | C | H | 13.4° | 0.3° |
| C5 | C | C1 | H | 180.0° | 179.7° |
| C5 | C | C1 | C2 | 13.1° | 0.3° |
| C | C5 | C4 | C3 | 0.2° | 0.5° |
| C5 | C | C1 | HA | 166.9° | 179.8° |
| C4 | C5 | C | C1 | 8.9° | 0.6° |
| C5 | C4 | C3 | C2 | 5.6° | 0.2° |
| C4 | C5 | C | H | 171.1° | 179.8° |
| C5 | C4 | C3 | H3 | 174.4° | 179.7° |
| C | C1 | C2 | HA | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 8.1° | 0.0° |
| C | C1 | C2 | H2 | 171.9° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.6° | 0.1° |
| C2 | C1 | C | H | 166.9° | 180.0° |
| C1 | C2 | C3 | H3 | 178.4° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | HA | 171.9° | 179.9° |
| C4 | C3 | C2 | H2 | 178.4° | 179.9° |
| N1 | C8 | C9 | C13 | 119.4° | 119.7° |
| N1 | C8 | C9 | H8 | 120.1° | 120.6° |
| N1 | C8 | C13 | H8 | 122.5° | 120.5° |
| N1 | C8 | C9 | C10 | 79.5° | 169.7° |
| N1 | C8 | C13 | C12 | 104.0° | 136.3° |
| N1 | C8 | C13 | C14 | 71.2° | 43.8° |
| N1 | C8 | C9 | H91C | 41.4° | 49.7° |
| N1 | C8 | C9 | H92C | 159.7° | 70.3° |
| C9 | C8 | C13 | H8 | 119.8° | 119.7° |
| C8 | C9 | C10 | H91C | 120.9° | 120.0° |
| C8 | C9 | C10 | H92C | 120.8° | 120.0° |
| C8 | C9 | C10 | C11 | 58.0° | 70.3° |
| C9 | C8 | C13 | C12 | 13.7° | 16.6° |
| C9 | C8 | C13 | C14 | 171.1° | 163.6° |
| C9 | C8 | N1 | H1 | 90.6° | 25.0° |
| C8 | C9 | H91C | H92C | 117.4° | 120.0° |
| C8 | C9 | C10 | H101 | 62.7° | 169.7° |
| C8 | C9 | C10 | H102 | 178.7° | 49.8° |
| C13 | C8 | C9 | C10 | 39.9° | 49.9° |
| C8 | C13 | C12 | C11 | 2.4° | 0.1° |
| C8 | C13 | C12 | C14 | 175.9° | 179.9° |
| C8 | C13 | C12 | N2 | 177.6° | 179.9° |
| C8 | C13 | C14 | N3 | 176.7° | 179.9° |
| C13 | C8 | N1 | H1 | 27.0° | 93.9° |
| C13 | C8 | C9 | H91C | 160.8° | 70.1° |
| C13 | C8 | C9 | H92C | 80.9° | 170.0° |
| C8 | C13 | C14 | H14 | 3.3° | 0.1° |
| C9 | C10 | C11 | H101 | 120.7° | 120.0° |
| C9 | C10 | C11 | H102 | 120.7° | 120.0° |
| C9 | C10 | C11 | C12 | 42.3° | 50.0° |
| C10 | C9 | C8 | H8 | 160.4° | 69.7° |
| C10 | C9 | H91C | H92C | 117.4° | 120.0° |
| C9 | C10 | H101 | H102 | 117.9° | 120.0° |
| C9 | C10 | C11 | H111 | 162.4° | 69.8° |
| C9 | C10 | C11 | H112 | 77.9° | 169.6° |
| C10 | C11 | C12 | H111 | 120.1° | 119.8° |
| C10 | C11 | C12 | H112 | 120.1° | 119.7° |
| C10 | C11 | C12 | C13 | 16.1° | 16.6° |
| C10 | C11 | C12 | N2 | 164.0° | 163.4° |
| C11 | C10 | C9 | H91C | 178.8° | 49.7° |
| C11 | C10 | C9 | H92C | 62.8° | 169.7° |
| C11 | C10 | H101 | H102 | 117.9° | 119.9° |
| C10 | C11 | H111 | H112 | 119.6° | 120.6° |
| C11 | C12 | C13 | N2 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 178.3° | 179.8° |
| C11 | C12 | N2 | N3 | 177.7° | 179.6° |
| C11 | C12 | N2 | C15 | 0.5° | 0.1° |
| C12 | C11 | C10 | H101 | 78.4° | 170.0° |
| C12 | C11 | C10 | H102 | 163.0° | 70.1° |
| C12 | C11 | H111 | H112 | 119.6° | 120.5° |
| C12 | C13 | C14 | N3 | 0.6° | 0.0° |
| C13 | C12 | N2 | N3 | 2.4° | 0.4° |
| C13 | C12 | N2 | C15 | 179.6° | 179.9° |
| C12 | C13 | C8 | H8 | 133.5° | 103.1° |
| C13 | C12 | C11 | H111 | 136.3° | 103.2° |
| C13 | C12 | C11 | H112 | 104.0° | 136.3° |
| C12 | C13 | C14 | H14 | 179.3° | 179.8° |
| C14 | C13 | C12 | N2 | 1.8° | 0.3° |
| C13 | C14 | N3 | H14 | 180.0° | 179.8° |
| C13 | C14 | N3 | N2 | 0.7° | 0.2° |
| C14 | C13 | C8 | H8 | 51.3° | 76.7° |
| C12 | N2 | N3 | C14 | 2.0° | 0.4° |
| C12 | N2 | N3 | C15 | 177.4° | 179.7° |
| C12 | N2 | C15 | C20 | 63.8° | 132.2° |
| C12 | N2 | C15 | C16 | 116.7° | 47.6° |
| N2 | C12 | C11 | H111 | 43.9° | 76.8° |
| N2 | C12 | C11 | H112 | 75.9° | 43.7° |
| C14 | N3 | N2 | C15 | 179.4° | 179.9° |
| N3 | N2 | C15 | C20 | 119.1° | 47.4° |
| N3 | N2 | C15 | C16 | 60.4° | 132.7° |
| N2 | N3 | C14 | H14 | 179.3° | 180.0° |
| N2 | C15 | C20 | C16 | 179.5° | 179.8° |
| N2 | C15 | C20 | F | 1.3° | 0.0° |
| N2 | C15 | C20 | C19 | 179.6° | 179.6° |
| N2 | C15 | C16 | C17 | 179.3° | 180.0° |
| N2 | C15 | C16 | H16 | 0.7° | 0.1° |
| C15 | C20 | F | C19 | 178.3° | 179.7° |
| C20 | C15 | C16 | C17 | 0.2° | 0.2° |
| C15 | C20 | C19 | C18 | 0.5° | 0.6° |
| C20 | C15 | C16 | H16 | 179.8° | 179.8° |
| C15 | C20 | C19 | H19 | 179.5° | 179.8° |
| C16 | C15 | C20 | F | 178.2° | 179.8° |
| C16 | C15 | C20 | C19 | 0.1° | 0.5° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| F | C20 | C19 | C18 | 177.6° | 179.7° |
| F | C20 | C19 | H19 | 2.4° | 0.1° |
| C20 | C19 | C18 | C17 | 0.6° | 0.3° |
| C20 | C19 | C18 | H19 | 180.0° | 179.6° |
| C20 | C19 | C18 | H18 | 179.3° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C16 | C17 | C18 | H18 | 179.6° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | H16 | 179.9° | 179.9° |
| C17 | C18 | C19 | H19 | 179.4° | 179.9° |
| C19 | C18 | C17 | H17 | 179.7° | 180.0° |
| H1 | N1 | C8 | H8 | 149.7° | 145.6° |
| H | C | C1 | HA | 13.1° | 0.1° |
| HA | C1 | C2 | H2 | 8.1° | 0.1° |
| H2 | C2 | C3 | H3 | 1.6° | 0.0° |
| H8 | C8 | C9 | H91C | 78.7° | 170.3° |
| H8 | C8 | C9 | H92C | 39.6° | 50.3° |
| H91C | C9 | C10 | H101 | 58.2° | 70.3° |
| H91C | C9 | C10 | H102 | 60.5° | 169.7° |
| H92C | C9 | C10 | H101 | 176.5° | 49.7° |
| H92C | C9 | C10 | H102 | 57.8° | 70.3° |
| H101 | C10 | C11 | H111 | 41.7° | 50.3° |
| H101 | C10 | C11 | H112 | 161.4° | 70.3° |
| H102 | C10 | C11 | H111 | 76.9° | 170.2° |
| H102 | C10 | C11 | H112 | 42.8° | 49.6° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| H19 | C19 | C18 | H18 | 0.7° | 0.1° |
| H17 | C17 | C18 | H18 | 0.3° | 0.0° |
