370
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.53Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C | HB | sing | 1.09Å | 1.10Å | |
| C4 | N | doub | 1.30Å | 1.35Å | Aromatic |
| N | N1 | sing | 1.29Å | 1.41Å | Aromatic |
| C4 | O | sing | 1.35Å | 1.38Å | Aromatic |
| O | C5 | sing | 1.35Å | 1.37Å | Aromatic |
| C6 | S | sing | 1.75Å | 1.71Å | Aromatic |
| S | C18 | sing | 1.76Å | 1.71Å | Aromatic |
| N4 | C1 | doub | 1.31Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.46Å | Aromatic |
| N1 | C5 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C7 | sing | 1.36Å | 1.35Å | |
| C19 | C2 | doub | 1.35Å | 1.48Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C11 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C10 | sing | 1.47Å | 1.49Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N3 | C19 | sing | 1.35Å | 1.33Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.45Å | |
| C6 | C7 | doub | 1.34Å | 1.45Å | Aromatic |
| C7 | C13 | sing | 1.45Å | 1.47Å | Aromatic |
| C12 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.53Å | 1.55Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C18 | C13 | doub | 1.40Å | 1.47Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | doub | 1.37Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | sing | 1.51Å | 1.54Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | HA | 109.4° | 109.5° |
| C1 | C | HB | 109.5° | 109.4° |
| C | C1 | N4 | 126.1° | 125.9° |
| C | C1 | C2 | 127.8° | 125.9° |
| H | C | HA | 109.5° | 109.5° |
| H | C | HB | 109.4° | 109.4° |
| HA | C | HB | 109.5° | 109.5° |
| C4 | N | N1 | 112.5° | 109.6° |
| N | C4 | O | 109.3° | 107.7° |
| N | C4 | C3 | 126.7° | 126.2° |
| N | N1 | C5 | 98.2° | 109.2° |
| C4 | O | C5 | 100.6° | 106.3° |
| O | C4 | C3 | 124.0° | 126.1° |
| O | C5 | N1 | 119.3° | 107.1° |
| O | C5 | C6 | 114.9° | 126.4° |
| C6 | S | C18 | 93.1° | 92.4° |
| S | C6 | C5 | 119.5° | 124.4° |
| S | C6 | C7 | 111.0° | 111.2° |
| S | C18 | C13 | 115.3° | 109.9° |
| S | C18 | C17 | 128.4° | 130.4° |
| N4 | C1 | C2 | 106.0° | 108.2° |
| C1 | N4 | N3 | 111.1° | 108.2° |
| C1 | C2 | C19 | 105.0° | 107.9° |
| C1 | C2 | C3 | 129.1° | 126.0° |
| N1 | C5 | C6 | 125.4° | 126.5° |
| C8 | O1 | C7 | 117.4° | 117.0° |
| O1 | C8 | C12 | 108.5° | 109.5° |
| O1 | C8 | C9 | 109.0° | 109.5° |
| O1 | C8 | H8 | 110.7° | 109.5° |
| O1 | C7 | C6 | 125.5° | 122.7° |
| O1 | C7 | C13 | 120.0° | 122.8° |
| C19 | C2 | C3 | 125.9° | 126.1° |
| C2 | C19 | N3 | 107.3° | 107.8° |
| C2 | C19 | C20 | 125.4° | 126.1° |
| C2 | C3 | C4 | 110.9° | 109.4° |
| C2 | C3 | H3 | 109.1° | 109.4° |
| C2 | C3 | H3A | 109.1° | 109.5° |
| C11 | N2 | C10 | 110.4° | 111.2° |
| C11 | N2 | HN2 | 109.2° | 111.0° |
| N2 | C11 | C12 | 114.7° | 109.5° |
| N2 | C11 | H11 | 108.2° | 109.4° |
| N2 | C11 | H11A | 108.2° | 109.5° |
| C10 | N2 | HN2 | 109.2° | 111.0° |
| N2 | C10 | C9 | 105.6° | 109.5° |
| N2 | C10 | H10 | 110.4° | 109.4° |
| N2 | C10 | H10A | 110.4° | 109.4° |
| C4 | C3 | H3 | 109.1° | 109.5° |
| C4 | C3 | H3A | 109.1° | 109.5° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| C19 | N3 | N4 | 110.6° | 107.9° |
| N3 | C19 | C20 | 127.3° | 126.1° |
| C19 | N3 | HN3 | 124.7° | 126.0° |
| N4 | N3 | HN3 | 124.7° | 126.0° |
| C5 | C6 | C7 | 129.4° | 124.4° |
| C6 | C7 | C13 | 114.5° | 114.5° |
| C7 | C13 | C18 | 106.1° | 112.0° |
| C7 | C13 | C14 | 131.6° | 129.2° |
| C12 | C8 | C9 | 109.4° | 109.1° |
| C12 | C8 | H8 | 109.4° | 109.6° |
| C8 | C12 | C11 | 110.4° | 109.3° |
| C8 | C12 | H12 | 109.3° | 109.5° |
| C8 | C12 | H12A | 109.3° | 109.5° |
| C9 | C8 | H8 | 109.7° | 109.5° |
| C8 | C9 | C10 | 110.8° | 109.3° |
| C8 | C9 | H9 | 109.1° | 109.5° |
| C8 | C9 | H9A | 109.1° | 109.5° |
| C10 | C9 | H9 | 109.1° | 109.5° |
| C10 | C9 | H9A | 109.1° | 109.6° |
| C9 | C10 | H10 | 110.4° | 109.5° |
| C9 | C10 | H10A | 110.4° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.4° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| C12 | C11 | H11 | 108.1° | 109.5° |
| C12 | C11 | H11A | 108.1° | 109.4° |
| C11 | C12 | H12 | 109.2° | 109.5° |
| C11 | C12 | H12A | 109.2° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| H12 | C12 | H12A | 109.4° | 109.5° |
| C18 | C13 | C14 | 122.2° | 118.8° |
| C13 | C18 | C17 | 116.2° | 119.7° |
| C13 | C14 | C15 | 119.3° | 120.5° |
| C13 | C14 | H14 | 120.3° | 119.8° |
| C15 | C14 | H14 | 120.3° | 119.7° |
| C14 | C15 | C16 | 118.1° | 120.6° |
| C14 | C15 | H15 | 121.0° | 119.7° |
| C16 | C15 | H15 | 121.0° | 119.7° |
| C15 | C16 | C17 | 124.7° | 120.2° |
| C15 | C16 | H16 | 117.7° | 119.9° |
| C17 | C16 | H16 | 117.6° | 119.9° |
| C16 | C17 | C18 | 119.3° | 120.2° |
| C16 | C17 | H17 | 120.4° | 119.9° |
| C18 | C17 | H17 | 120.4° | 119.9° |
| C19 | C20 | H20 | 109.5° | 109.5° |
| C19 | C20 | H20A | 109.4° | 109.5° |
| C19 | C20 | H20B | 109.4° | 109.5° |
| H20 | C20 | H20A | 109.4° | 109.4° |
| H20 | C20 | H20B | 109.5° | 109.4° |
| H20A | C20 | H20B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | H | HA | 120.0° | 120.0° |
| C1 | C | H | HB | 120.0° | 119.9° |
| C1 | C | HA | HB | 120.0° | 120.0° |
| C | C1 | N4 | C2 | 176.9° | 179.8° |
| C | C1 | C2 | C19 | 179.5° | 180.0° |
| C | C1 | C2 | C3 | 1.5° | 0.0° |
| C | C1 | N4 | N3 | 179.1° | 180.0° |
| H | C | HA | HB | 120.0° | 120.0° |
| H | C | C1 | N4 | 0.0° | 90.3° |
| H | C | C1 | C2 | 176.2° | 90.0° |
| HA | C | C1 | N4 | 120.0° | 29.8° |
| HA | C | C1 | C2 | 63.7° | 150.0° |
| HB | C | C1 | N4 | 120.0° | 149.8° |
| HB | C | C1 | C2 | 56.2° | 29.9° |
| N | C4 | O | C3 | 179.7° | 180.0° |
| N | C4 | O | C5 | 2.2° | 0.0° |
| C4 | N | N1 | C5 | 1.6° | 0.0° |
| N | C4 | C3 | C2 | 127.2° | 90.0° |
| N | C4 | C3 | H3 | 112.6° | 30.0° |
| N | C4 | C3 | H3A | 6.9° | 150.0° |
| N1 | N | C4 | O | 0.4° | 0.0° |
| N | N1 | C5 | O | 3.3° | 0.1° |
| N1 | N | C4 | C3 | 179.9° | 180.0° |
| N | N1 | C5 | C6 | 174.9° | 180.0° |
| C4 | O | C5 | N1 | 3.6° | 0.1° |
| O | C4 | C3 | C2 | 52.5° | 90.0° |
| O | C4 | C3 | H3 | 67.7° | 150.0° |
| O | C4 | C3 | H3A | 172.7° | 30.0° |
| C4 | O | C5 | C6 | 176.1° | 180.0° |
| O | C5 | C6 | S | 22.8° | 0.1° |
| O | C5 | N1 | C6 | 171.6° | 179.9° |
| C5 | O | C4 | C3 | 178.1° | 180.0° |
| O | C5 | C6 | C7 | 151.9° | 180.0° |
| S | C6 | C5 | N1 | 165.2° | 180.0° |
| S | C6 | C7 | O1 | 180.0° | 179.9° |
| S | C6 | C5 | C7 | 174.7° | 179.9° |
| S | C6 | C7 | C13 | 1.8° | 0.1° |
| C6 | S | C18 | C13 | 1.1° | 0.1° |
| C6 | S | C18 | C17 | 178.4° | 180.0° |
| C18 | S | C6 | C5 | 176.0° | 180.0° |
| C18 | S | C6 | C7 | 0.3° | 0.1° |
| S | C18 | C13 | C7 | 2.2° | 0.0° |
| S | C18 | C13 | C17 | 177.6° | 179.9° |
| S | C18 | C13 | C14 | 179.6° | 180.0° |
| S | C18 | C17 | C16 | 178.0° | 179.9° |
| S | C18 | C17 | H17 | 2.0° | 0.0° |
| N4 | C1 | C2 | C19 | 2.6° | 0.2° |
| N4 | C1 | C2 | C3 | 178.4° | 179.8° |
| C1 | N4 | N3 | C19 | 0.8° | 0.1° |
| C1 | N4 | N3 | HN3 | 179.2° | 179.9° |
| C1 | C2 | C19 | C3 | 179.0° | 180.0° |
| C1 | C2 | C3 | C4 | 72.3° | 90.0° |
| C1 | C2 | C3 | H3 | 47.9° | 150.0° |
| C1 | C2 | C3 | H3A | 167.5° | 30.0° |
| C1 | C2 | C19 | N3 | 2.2° | 0.2° |
| C2 | C1 | N4 | N3 | 2.2° | 0.2° |
| C1 | C2 | C19 | C20 | 179.1° | 179.8° |
| N1 | C5 | C6 | C7 | 20.1° | 0.1° |
| C8 | O1 | C7 | C6 | 127.9° | 90.0° |
| C8 | O1 | C7 | C13 | 54.0° | 90.0° |
| O1 | C8 | C12 | C9 | 118.8° | 119.9° |
| O1 | C8 | C12 | H8 | 120.9° | 120.2° |
| O1 | C8 | C9 | H8 | 121.4° | 120.1° |
| O1 | C8 | C9 | C10 | 58.6° | 177.6° |
| O1 | C8 | C9 | H9 | 178.8° | 62.5° |
| O1 | C8 | C9 | H9A | 61.6° | 57.5° |
| O1 | C8 | C12 | C11 | 69.7° | 177.5° |
| O1 | C8 | C12 | H12 | 50.4° | 57.6° |
| O1 | C8 | C12 | H12A | 170.2° | 62.5° |
| O1 | C7 | C6 | C5 | 4.9° | 0.0° |
| O1 | C7 | C6 | C13 | 178.2° | 180.0° |
| C7 | O1 | C8 | C12 | 98.4° | 90.4° |
| C7 | O1 | C8 | C9 | 142.5° | 150.0° |
| C7 | O1 | C8 | H8 | 21.7° | 29.9° |
| O1 | C7 | C13 | C18 | 179.2° | 180.0° |
| O1 | C7 | C13 | C14 | 2.2° | 0.0° |
| C19 | C2 | C3 | C4 | 108.9° | 90.0° |
| C19 | C2 | C3 | H3 | 130.9° | 30.0° |
| C19 | C2 | C3 | H3A | 11.3° | 150.0° |
| C2 | C19 | N3 | C20 | 176.8° | 180.0° |
| C2 | C19 | N3 | N4 | 1.0° | 0.0° |
| C2 | C19 | C20 | H20 | 91.8° | 90.0° |
| C2 | C19 | C20 | H20A | 148.2° | 29.9° |
| C2 | C19 | C20 | H20B | 28.2° | 150.0° |
| C2 | C19 | N3 | HN3 | 179.0° | 180.0° |
| C2 | C3 | C4 | H3 | 120.2° | 120.0° |
| C2 | C3 | C4 | H3A | 120.2° | 120.0° |
| C2 | C3 | H3 | H3A | 119.4° | 120.0° |
| C3 | C2 | C19 | N3 | 178.7° | 179.9° |
| C3 | C2 | C19 | C20 | 1.9° | 0.1° |
| C11 | N2 | C10 | HN2 | 120.1° | 124.1° |
| N2 | C11 | C12 | C8 | 49.2° | 59.2° |
| C11 | N2 | C10 | C9 | 63.0° | 61.7° |
| C11 | N2 | C10 | H10 | 56.4° | 178.2° |
| C11 | N2 | C10 | H10A | 177.6° | 58.3° |
| N2 | C11 | C12 | H11 | 120.8° | 120.0° |
| N2 | C11 | C12 | H11A | 120.8° | 120.1° |
| N2 | C11 | H11 | H11A | 117.7° | 120.0° |
| N2 | C11 | C12 | H12 | 169.4° | 60.8° |
| N2 | C11 | C12 | H12A | 70.9° | 179.1° |
| N2 | C10 | C9 | C8 | 66.1° | 59.2° |
| N2 | C10 | C9 | H10 | 119.4° | 120.0° |
| N2 | C10 | C9 | H10A | 119.4° | 119.9° |
| N2 | C10 | C9 | H9 | 54.1° | 179.1° |
| N2 | C10 | C9 | H9A | 173.7° | 60.9° |
| N2 | C10 | H10 | H10A | 121.8° | 119.9° |
| C10 | N2 | C11 | C12 | 57.5° | 61.7° |
| C10 | N2 | C11 | H11 | 178.2° | 58.3° |
| C10 | N2 | C11 | H11A | 63.2° | 178.3° |
| HN2 | N2 | C10 | C9 | 176.9° | 62.4° |
| HN2 | N2 | C10 | H10 | 63.7° | 57.6° |
| HN2 | N2 | C10 | H10A | 57.5° | 177.6° |
| HN2 | N2 | C11 | C12 | 177.6° | 62.4° |
| HN2 | N2 | C11 | H11 | 61.6° | 177.6° |
| HN2 | N2 | C11 | H11A | 56.9° | 57.6° |
| C4 | C3 | H3 | H3A | 119.3° | 120.1° |
| C19 | N3 | N4 | HN3 | 180.0° | 180.0° |
| N3 | C19 | C20 | H20 | 91.9° | 90.0° |
| N3 | C19 | C20 | H20A | 28.0° | 150.1° |
| N3 | C19 | C20 | H20B | 148.0° | 30.0° |
| N4 | N3 | C19 | C20 | 177.8° | 180.0° |
| C5 | C6 | C7 | C13 | 176.8° | 180.0° |
| C6 | C7 | C13 | C18 | 2.4° | 0.0° |
| C6 | C7 | C13 | C14 | 179.5° | 180.0° |
| C7 | C13 | C18 | C14 | 177.4° | 180.0° |
| C7 | C13 | C14 | C15 | 176.3° | 180.0° |
| C7 | C13 | C14 | H14 | 3.7° | 0.0° |
| C7 | C13 | C18 | C17 | 179.8° | 180.0° |
| C12 | C8 | C9 | H8 | 120.1° | 120.0° |
| C12 | C8 | C9 | C10 | 59.9° | 57.7° |
| C12 | C8 | C9 | H9 | 60.3° | 177.6° |
| C12 | C8 | C9 | H9A | 179.9° | 62.4° |
| C8 | C12 | C11 | H12 | 120.2° | 119.9° |
| C8 | C12 | C11 | H12A | 120.2° | 120.0° |
| C8 | C12 | C11 | H11 | 170.0° | 60.8° |
| C8 | C12 | C11 | H11A | 71.5° | 179.2° |
| C8 | C12 | H12 | H12A | 119.6° | 120.1° |
| C8 | C9 | C10 | H9 | 120.2° | 119.9° |
| C8 | C9 | C10 | H9A | 120.2° | 120.0° |
| C8 | C9 | H9 | H9A | 119.4° | 120.1° |
| C8 | C9 | C10 | H10 | 53.2° | 179.2° |
| C8 | C9 | C10 | H10A | 174.5° | 60.7° |
| C9 | C8 | C12 | C11 | 49.1° | 57.6° |
| C9 | C8 | C12 | H12 | 169.2° | 62.3° |
| C9 | C8 | C12 | H12A | 71.0° | 177.6° |
| H8 | C8 | C9 | C10 | 180.0° | 62.3° |
| H8 | C8 | C9 | H9 | 59.8° | 57.6° |
| H8 | C8 | C9 | H9A | 59.8° | 177.6° |
| H8 | C8 | C12 | C11 | 169.4° | 62.3° |
| H8 | C8 | C12 | H12 | 70.5° | 177.8° |
| H8 | C8 | C12 | H12A | 49.2° | 57.7° |
| C10 | C9 | H9 | H9A | 119.4° | 120.1° |
| C9 | C10 | H10 | H10A | 121.8° | 120.1° |
| H9 | C9 | C10 | H10 | 173.5° | 60.9° |
| H9 | C9 | C10 | H10A | 65.3° | 59.2° |
| H9A | C9 | C10 | H10 | 66.9° | 59.1° |
| H9A | C9 | C10 | H10A | 54.3° | 179.2° |
| C12 | C11 | H11 | H11A | 117.6° | 120.0° |
| C11 | C12 | H12 | H12A | 119.5° | 120.1° |
| H11 | C11 | C12 | H12 | 69.8° | 179.2° |
| H11 | C11 | C12 | H12A | 49.8° | 59.1° |
| H11A | C11 | C12 | H12 | 48.6° | 59.3° |
| H11A | C11 | C12 | H12A | 168.3° | 60.8° |
| C18 | C13 | C14 | C15 | 0.3° | 0.0° |
| C18 | C13 | C14 | H14 | 179.6° | 180.0° |
| C13 | C18 | C17 | C16 | 4.8° | 0.0° |
| C13 | C18 | C17 | H17 | 175.2° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.5° | 0.0° |
| C13 | C14 | C15 | H15 | 178.5° | 180.0° |
| C14 | C13 | C18 | C17 | 2.8° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.6° | 0.1° |
| C14 | C15 | C16 | H16 | 179.4° | 180.0° |
| H14 | C14 | C15 | C16 | 178.5° | 180.0° |
| H14 | C14 | C15 | H15 | 1.5° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 3.9° | 0.0° |
| C15 | C16 | C17 | H17 | 176.1° | 180.0° |
| H15 | C15 | C16 | C17 | 179.4° | 180.0° |
| H15 | C15 | C16 | H16 | 0.6° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| H16 | C16 | C17 | C18 | 176.1° | 180.0° |
| H16 | C16 | C17 | H17 | 3.9° | 0.1° |
| C19 | C20 | H20 | H20A | 120.0° | 120.0° |
| C19 | C20 | H20 | H20B | 120.0° | 120.0° |
| C19 | C20 | H20A | H20B | 120.0° | 120.1° |
| C20 | C19 | N3 | HN3 | 2.2° | 0.0° |
| H20 | C20 | H20A | H20B | 120.0° | 119.9° |
