56H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C8 | sing | 1.53Å | 1.53Å | |
| C10 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | doub | 1.34Å | 1.39Å | Aromatic |
| C6 | N3 | sing | 1.35Å | 1.38Å | Aromatic |
| C8 | C5 | sing | 1.51Å | 1.53Å | |
| C8 | C11 | sing | 1.53Å | 1.53Å | |
| C5 | O2 | sing | 1.35Å | 1.38Å | Aromatic |
| N3 | C1 | doub | 1.30Å | 1.34Å | Aromatic |
| C1 | O2 | sing | 1.34Å | 1.36Å | Aromatic |
| C1 | C4 | sing | 1.51Å | 1.47Å | |
| C4 | S7 | sing | 1.81Å | 1.80Å | |
| S7 | C9 | sing | 1.76Å | 1.75Å | |
| C9 | S13 | sing | 1.76Å | 1.74Å | Aromatic |
| C9 | C14 | doub | 1.34Å | 1.35Å | Aromatic |
| S13 | C15 | sing | 1.76Å | 1.74Å | Aromatic |
| C22 | C24 | sing | 1.53Å | 1.52Å | |
| C22 | C19 | sing | 1.53Å | 1.54Å | |
| O20 | C18 | doub | 1.21Å | 1.23Å | |
| C14 | N16 | sing | 1.32Å | 1.37Å | Aromatic |
| C24 | N25 | sing | 1.47Å | 1.48Å | |
| C15 | N16 | doub | 1.30Å | 1.31Å | Aromatic |
| C15 | N17 | sing | 1.39Å | 1.38Å | |
| C18 | N17 | sing | 1.35Å | 1.36Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C19 | C21 | sing | 1.53Å | 1.54Å | |
| N25 | C23 | sing | 1.47Å | 1.47Å | |
| C21 | C23 | sing | 1.53Å | 1.52Å | |
| C19 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å | |
| N17 | H23 | sing | 0.97Å | 1.00Å | |
| N25 | H24 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C8 | C10 | 108.0° | 109.5° |
| C12 | C8 | C5 | 110.7° | 109.5° |
| C12 | C8 | C11 | 108.7° | 109.4° |
| C8 | C12 | H13 | 109.5° | 109.5° |
| C8 | C12 | H14 | 109.4° | 109.5° |
| C8 | C12 | H15 | 109.5° | 109.5° |
| C10 | C8 | C5 | 109.8° | 109.5° |
| C10 | C8 | C11 | 109.3° | 109.5° |
| C8 | C10 | H19 | 109.5° | 109.5° |
| C8 | C10 | H20 | 109.4° | 109.5° |
| C8 | C10 | H21 | 109.5° | 109.5° |
| C5 | C6 | N3 | 110.0° | 107.6° |
| C6 | C5 | C8 | 138.2° | 126.4° |
| C6 | C5 | O2 | 106.4° | 107.2° |
| C5 | C6 | H18 | 125.0° | 126.2° |
| C6 | N3 | C1 | 104.9° | 108.7° |
| N3 | C6 | H18 | 125.0° | 126.2° |
| C5 | C8 | C11 | 110.3° | 109.5° |
| C8 | C5 | O2 | 115.3° | 126.4° |
| C8 | C11 | H10 | 109.5° | 109.5° |
| C8 | C11 | H11 | 109.4° | 109.5° |
| C8 | C11 | H12 | 109.4° | 109.5° |
| C5 | O2 | C1 | 106.5° | 107.7° |
| N3 | C1 | O2 | 112.2° | 108.8° |
| N3 | C1 | C4 | 132.8° | 125.6° |
| O2 | C1 | C4 | 115.0° | 125.6° |
| C1 | C4 | S7 | 106.3° | 109.4° |
| C1 | C4 | H16 | 110.3° | 109.5° |
| C1 | C4 | H17 | 110.3° | 109.5° |
| C4 | S7 | C9 | 108.4° | 103.0° |
| S7 | C4 | H16 | 110.3° | 109.5° |
| S7 | C4 | H17 | 110.3° | 109.5° |
| S7 | C9 | S13 | 119.9° | 125.9° |
| S7 | C9 | C14 | 130.2° | 125.9° |
| S13 | C9 | C14 | 109.3° | 108.2° |
| C9 | S13 | C15 | 88.5° | 89.9° |
| C9 | C14 | N16 | 117.0° | 115.6° |
| C9 | C14 | H22 | 121.5° | 122.2° |
| S13 | C15 | N16 | 115.5° | 109.3° |
| S13 | C15 | N17 | 124.0° | 125.4° |
| C24 | C22 | C19 | 110.9° | 109.3° |
| C22 | C24 | N25 | 107.7° | 109.5° |
| C24 | C22 | H4 | 109.1° | 109.5° |
| C24 | C22 | H5 | 109.1° | 109.5° |
| C22 | C24 | H8 | 109.9° | 109.5° |
| C22 | C24 | H9 | 109.9° | 109.5° |
| C22 | C19 | C18 | 110.5° | 109.5° |
| C22 | C19 | C21 | 110.4° | 109.1° |
| C22 | C19 | H1 | 108.4° | 109.6° |
| C19 | C22 | H4 | 109.1° | 109.5° |
| C19 | C22 | H5 | 109.1° | 109.5° |
| O20 | C18 | N17 | 122.6° | 120.0° |
| O20 | C18 | C19 | 122.1° | 120.0° |
| C14 | N16 | C15 | 109.7° | 117.0° |
| N16 | C14 | H22 | 121.5° | 122.2° |
| C24 | N25 | C23 | 110.7° | 111.2° |
| N25 | C24 | H8 | 109.9° | 109.5° |
| N25 | C24 | H9 | 109.9° | 109.5° |
| C24 | N25 | H24 | 109.2° | 111.0° |
| N16 | C15 | N17 | 120.5° | 125.4° |
| C15 | N17 | C18 | 124.8° | 120.0° |
| C15 | N17 | H23 | 117.6° | 120.0° |
| N17 | C18 | C19 | 115.3° | 120.0° |
| C18 | N17 | H23 | 117.6° | 120.0° |
| C18 | C19 | C21 | 110.3° | 109.6° |
| C18 | C19 | H1 | 108.9° | 109.5° |
| C19 | C21 | C23 | 110.7° | 109.3° |
| C21 | C19 | H1 | 108.4° | 109.5° |
| C19 | C21 | H2 | 109.1° | 109.6° |
| C19 | C21 | H3 | 109.2° | 109.5° |
| N25 | C23 | C21 | 109.6° | 109.5° |
| N25 | C23 | H6 | 109.4° | 109.4° |
| N25 | C23 | H7 | 109.4° | 109.5° |
| C23 | N25 | H24 | 109.2° | 111.0° |
| C23 | C21 | H2 | 109.2° | 109.5° |
| C23 | C21 | H3 | 109.1° | 109.5° |
| C21 | C23 | H6 | 109.5° | 109.4° |
| C21 | C23 | H7 | 109.5° | 109.5° |
| H2 | C21 | H3 | 109.5° | 109.5° |
| H4 | C22 | H5 | 109.5° | 109.6° |
| H6 | C23 | H7 | 109.5° | 109.5° |
| H8 | C24 | H9 | 109.5° | 109.4° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| H10 | C11 | H12 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H13 | C12 | H15 | 109.5° | 109.4° |
| H14 | C12 | H15 | 109.5° | 109.4° |
| H16 | C4 | H17 | 109.4° | 109.5° |
| H19 | C10 | H20 | 109.5° | 109.5° |
| H19 | C10 | H21 | 109.4° | 109.5° |
| H20 | C10 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C8 | C10 | C5 | 120.8° | 120.0° |
| C12 | C8 | C10 | C11 | 118.1° | 120.0° |
| C12 | C8 | C5 | C6 | 20.6° | 60.5° |
| C12 | C8 | C5 | C11 | 120.3° | 120.0° |
| C12 | C8 | C5 | O2 | 155.5° | 120.0° |
| C12 | C8 | C11 | H10 | 180.0° | 60.0° |
| C12 | C8 | C11 | H11 | 60.0° | 180.0° |
| C12 | C8 | C11 | H12 | 60.0° | 60.1° |
| C8 | C12 | H13 | H14 | 120.0° | 120.1° |
| C8 | C12 | H13 | H15 | 120.0° | 120.0° |
| C8 | C12 | H14 | H15 | 120.0° | 120.0° |
| C12 | C8 | C10 | H19 | 180.0° | 60.0° |
| C12 | C8 | C10 | H20 | 60.0° | 180.0° |
| C12 | C8 | C10 | H21 | 60.0° | 60.0° |
| C10 | C8 | C5 | C6 | 139.7° | 179.5° |
| C10 | C8 | C5 | C11 | 120.5° | 120.0° |
| C10 | C8 | C5 | O2 | 36.3° | 0.0° |
| C10 | C8 | C11 | H10 | 62.4° | 60.0° |
| C10 | C8 | C11 | H11 | 57.6° | 60.0° |
| C10 | C8 | C11 | H12 | 177.6° | 180.0° |
| C10 | C8 | C12 | H13 | 180.0° | 60.1° |
| C10 | C8 | C12 | H14 | 60.0° | 60.0° |
| C10 | C8 | C12 | H15 | 60.0° | 180.0° |
| C8 | C10 | H19 | H20 | 120.0° | 120.0° |
| C8 | C10 | H19 | H21 | 120.0° | 120.0° |
| C8 | C10 | H20 | H21 | 120.0° | 120.0° |
| C5 | C6 | N3 | H18 | 180.0° | 179.6° |
| C6 | C5 | C8 | O2 | 176.1° | 179.5° |
| C6 | C5 | C8 | C11 | 99.7° | 59.5° |
| C5 | C6 | N3 | C1 | 0.4° | 0.3° |
| C6 | C5 | O2 | C1 | 0.9° | 0.3° |
| N3 | C6 | C5 | C8 | 175.5° | 180.0° |
| N3 | C6 | C5 | O2 | 0.8° | 0.4° |
| C6 | N3 | C1 | O2 | 0.2° | 0.1° |
| C6 | N3 | C1 | C4 | 177.8° | 179.8° |
| C8 | C5 | O2 | C1 | 176.4° | 180.0° |
| C5 | C8 | C11 | H10 | 58.5° | 180.0° |
| C5 | C8 | C11 | H11 | 178.5° | 60.0° |
| C5 | C8 | C11 | H12 | 61.5° | 59.9° |
| C5 | C8 | C12 | H13 | 59.7° | 60.0° |
| C5 | C8 | C12 | H14 | 179.8° | 180.0° |
| C5 | C8 | C12 | H15 | 60.2° | 60.0° |
| C8 | C5 | C6 | H18 | 4.5° | 0.4° |
| C5 | C8 | C10 | H19 | 59.2° | 60.0° |
| C5 | C8 | C10 | H20 | 60.8° | 60.0° |
| C5 | C8 | C10 | H21 | 179.2° | 180.0° |
| C11 | C8 | C5 | O2 | 84.2° | 120.1° |
| C8 | C11 | H10 | H11 | 120.0° | 120.0° |
| C8 | C11 | H10 | H12 | 120.0° | 120.1° |
| C8 | C11 | H11 | H12 | 119.9° | 120.0° |
| C11 | C8 | C12 | H13 | 61.5° | 180.0° |
| C11 | C8 | C12 | H14 | 58.5° | 60.0° |
| C11 | C8 | C12 | H15 | 178.5° | 60.0° |
| C11 | C8 | C10 | H19 | 61.9° | 180.0° |
| C11 | C8 | C10 | H20 | 178.1° | 60.0° |
| C11 | C8 | C10 | H21 | 58.1° | 60.0° |
| C5 | O2 | C1 | N3 | 0.7° | 0.2° |
| C5 | O2 | C1 | C4 | 178.8° | 180.0° |
| O2 | C5 | C6 | H18 | 179.2° | 180.0° |
| N3 | C1 | O2 | C4 | 178.1° | 179.8° |
| N3 | C1 | C4 | S7 | 101.8° | 89.8° |
| N3 | C1 | C4 | H16 | 17.7° | 150.3° |
| N3 | C1 | C4 | H17 | 138.7° | 30.3° |
| C1 | N3 | C6 | H18 | 179.6° | 179.9° |
| O2 | C1 | C4 | S7 | 75.8° | 90.0° |
| O2 | C1 | C4 | H16 | 164.7° | 29.9° |
| O2 | C1 | C4 | H17 | 43.8° | 149.9° |
| C1 | C4 | S7 | H16 | 119.5° | 120.0° |
| C1 | C4 | S7 | H17 | 119.5° | 120.0° |
| C1 | C4 | S7 | C9 | 98.2° | 180.0° |
| C1 | C4 | H16 | H17 | 121.4° | 120.0° |
| C4 | S7 | C9 | S13 | 85.9° | 0.0° |
| C4 | S7 | C9 | C14 | 104.2° | 179.7° |
| S7 | C4 | H16 | H17 | 121.5° | 120.0° |
| S7 | C9 | S13 | C14 | 171.9° | 179.7° |
| S7 | C9 | S13 | C15 | 170.0° | 180.0° |
| S7 | C9 | C14 | N16 | 168.3° | 179.8° |
| C9 | S7 | C4 | H16 | 142.3° | 60.0° |
| C9 | S7 | C4 | H17 | 21.3° | 60.0° |
| S7 | C9 | C14 | H22 | 11.6° | 0.0° |
| S13 | C9 | C14 | N16 | 2.4° | 0.4° |
| C9 | S13 | C15 | N16 | 1.0° | 0.0° |
| C9 | S13 | C15 | N17 | 179.1° | 179.7° |
| S13 | C9 | C14 | H22 | 177.6° | 179.8° |
| C14 | C9 | S13 | C15 | 1.8° | 0.3° |
| C9 | C14 | N16 | H22 | 180.0° | 179.8° |
| C9 | C14 | N16 | C15 | 1.7° | 0.4° |
| S13 | C15 | N16 | C14 | 0.1° | 0.2° |
| S13 | C15 | N16 | N17 | 178.1° | 179.8° |
| S13 | C15 | N17 | C18 | 3.9° | 179.8° |
| S13 | C15 | N17 | H23 | 176.1° | 0.3° |
| C24 | C22 | C19 | H4 | 120.2° | 119.9° |
| C24 | C22 | C19 | H5 | 120.2° | 119.9° |
| C22 | C24 | N25 | H8 | 119.7° | 120.0° |
| C22 | C24 | N25 | H9 | 119.7° | 120.0° |
| C24 | C22 | C19 | C18 | 175.7° | 177.6° |
| C24 | C22 | C19 | C21 | 53.5° | 57.7° |
| C22 | C24 | N25 | C23 | 65.1° | 61.8° |
| C24 | C22 | C19 | H1 | 65.1° | 62.3° |
| C24 | C22 | H4 | H5 | 119.3° | 120.1° |
| C22 | C24 | H8 | H9 | 120.8° | 119.9° |
| C22 | C24 | N25 | H24 | 174.7° | 174.2° |
| C22 | C19 | C18 | O20 | 38.9° | 120.0° |
| C19 | C22 | C24 | N25 | 59.2° | 59.2° |
| C22 | C19 | C18 | N17 | 139.6° | 60.4° |
| C22 | C19 | C18 | C21 | 122.3° | 119.6° |
| C22 | C19 | C18 | H1 | 118.9° | 120.2° |
| C22 | C19 | C21 | H1 | 118.5° | 120.0° |
| C22 | C19 | C21 | C23 | 51.5° | 57.7° |
| C22 | C19 | C21 | H2 | 68.7° | 62.3° |
| C22 | C19 | C21 | H3 | 171.7° | 177.6° |
| C19 | C22 | H4 | H5 | 119.4° | 120.1° |
| C19 | C22 | C24 | H8 | 60.5° | 60.9° |
| C19 | C22 | C24 | H9 | 179.0° | 179.2° |
| O20 | C18 | N17 | C15 | 1.8° | 0.4° |
| O20 | C18 | N17 | C19 | 178.5° | 179.6° |
| O20 | C18 | C19 | C21 | 83.4° | 0.4° |
| O20 | C18 | C19 | H1 | 157.8° | 119.8° |
| O20 | C18 | N17 | H23 | 178.2° | 179.7° |
| C14 | N16 | C15 | N17 | 178.0° | 180.0° |
| C24 | N25 | C23 | H24 | 120.2° | 124.1° |
| C24 | N25 | C23 | C21 | 64.3° | 61.8° |
| N25 | C24 | C22 | H4 | 61.0° | 179.1° |
| N25 | C24 | C22 | H5 | 179.5° | 60.8° |
| C24 | N25 | C23 | H6 | 55.7° | 178.3° |
| C24 | N25 | C23 | H7 | 175.7° | 58.3° |
| N25 | C24 | H8 | H9 | 120.8° | 120.0° |
| N16 | C15 | N17 | C18 | 174.1° | 0.1° |
| C15 | N16 | C14 | H22 | 178.3° | 179.8° |
| N16 | C15 | N17 | H23 | 5.9° | 180.0° |
| C15 | N17 | C18 | H23 | 180.0° | 179.9° |
| C15 | N17 | C18 | C19 | 176.7° | 180.0° |
| N17 | C18 | C19 | C21 | 98.1° | 180.0° |
| N17 | C18 | C19 | H1 | 20.7° | 59.8° |
| C18 | C19 | C21 | H1 | 119.1° | 120.2° |
| C18 | C19 | C21 | C23 | 173.9° | 177.6° |
| C18 | C19 | C21 | H2 | 53.7° | 57.5° |
| C18 | C19 | C21 | H3 | 65.9° | 62.6° |
| C18 | C19 | C22 | H4 | 55.5° | 62.5° |
| C18 | C19 | C22 | H5 | 64.1° | 57.6° |
| C19 | C18 | N17 | H23 | 3.4° | 0.1° |
| C19 | C21 | C23 | N25 | 56.6° | 59.3° |
| C19 | C21 | C23 | H2 | 120.2° | 120.0° |
| C19 | C21 | C23 | H3 | 120.2° | 119.9° |
| C19 | C21 | H2 | H3 | 119.4° | 120.1° |
| C21 | C19 | C22 | H4 | 66.7° | 177.6° |
| C21 | C19 | C22 | H5 | 173.7° | 62.3° |
| C19 | C21 | C23 | H6 | 63.4° | 179.2° |
| C19 | C21 | C23 | H7 | 176.6° | 60.8° |
| N25 | C23 | C21 | H6 | 120.0° | 119.9° |
| N25 | C23 | C21 | H7 | 120.0° | 120.0° |
| N25 | C23 | C21 | H2 | 63.6° | 60.8° |
| N25 | C23 | C21 | H3 | 176.8° | 179.1° |
| N25 | C23 | H6 | H7 | 119.9° | 120.0° |
| C23 | N25 | C24 | H8 | 54.6° | 58.3° |
| C23 | N25 | C24 | H9 | 175.2° | 178.2° |
| C23 | C21 | C19 | H1 | 67.0° | 62.3° |
| C23 | C21 | H2 | H3 | 119.4° | 120.0° |
| C21 | C23 | H6 | H7 | 120.0° | 120.0° |
| C21 | C23 | N25 | H24 | 175.5° | 174.2° |
| H1 | C19 | C21 | H2 | 172.8° | 177.7° |
| H1 | C19 | C21 | H3 | 53.2° | 57.6° |
| H1 | C19 | C22 | H4 | 174.8° | 57.6° |
| H1 | C19 | C22 | H5 | 55.2° | 177.8° |
| H2 | C21 | C23 | H6 | 176.4° | 59.2° |
| H2 | C21 | C23 | H7 | 56.4° | 179.2° |
| H3 | C21 | C23 | H6 | 56.8° | 60.9° |
| H3 | C21 | C23 | H7 | 63.2° | 59.1° |
| H4 | C22 | C24 | H8 | 179.3° | 59.1° |
| H4 | C22 | C24 | H9 | 58.8° | 60.8° |
| H5 | C22 | C24 | H8 | 59.7° | 179.2° |
| H5 | C22 | C24 | H9 | 60.8° | 59.3° |
| H6 | C23 | N25 | H24 | 64.5° | 54.2° |
| H7 | C23 | N25 | H24 | 55.5° | 65.8° |
| H8 | C24 | N25 | H24 | 65.6° | 65.8° |
| H9 | C24 | N25 | H24 | 55.0° | 54.1° |
| H10 | C11 | H11 | H12 | 120.0° | 120.0° |
| H13 | C12 | H14 | H15 | 120.0° | 119.9° |
| H19 | C10 | H20 | H21 | 120.0° | 120.0° |
