4OT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C45 | C44 | doub | 1.38Å | 1.39Å | Aromatic |
| C45 | C46 | sing | 1.38Å | 1.39Å | Aromatic |
| C44 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| N4 | N3 | sing | 1.29Å | 1.22Å | Aromatic |
| N4 | C5 | doub | 1.31Å | 1.33Å | Aromatic |
| N3 | C2 | doub | 1.30Å | 1.33Å | Aromatic |
| O23 | C11 | doub | 1.22Å | 1.23Å | |
| C46 | C47 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C5 | sing | 1.48Å | 1.33Å | |
| C7 | C48 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | O6 | sing | 1.35Å | 1.32Å | Aromatic |
| C13 | N12 | sing | 1.47Å | 1.49Å | |
| C13 | C14 | sing | 1.55Å | 1.53Å | |
| N27 | C12 | sing | 1.33Å | 1.35Å | Aromatic |
| N27 | C26 | doub | 1.28Å | 1.34Å | Aromatic |
| C11 | N12 | sing | 1.35Å | 1.34Å | |
| C11 | C12 | sing | 1.47Å | 1.33Å | |
| C2 | O6 | sing | 1.34Å | 1.31Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C25 | C26 | sing | 1.51Å | 1.53Å | |
| C47 | C48 | sing | 1.38Å | 1.39Å | Aromatic |
| N12 | C8 | sing | 1.47Å | 1.48Å | |
| C12 | C28 | doub | 1.38Å | 1.35Å | Aromatic |
| C26 | S29 | sing | 1.71Å | 1.63Å | Aromatic |
| C14 | C24 | sing | 1.55Å | 1.51Å | |
| C1 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C24 | sing | 1.54Å | 1.51Å | |
| C28 | S29 | sing | 1.76Å | 1.65Å | Aromatic |
| C28 | C30 | sing | 1.48Å | 1.34Å | |
| C34 | C30 | doub | 1.40Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C38 | sing | 1.40Å | 1.39Å | Aromatic |
| C35 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| C38 | F39 | sing | 1.35Å | 1.35Å | |
| C38 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C34 | H13 | sing | 1.08Å | 1.08Å | |
| C35 | H14 | sing | 1.08Å | 1.08Å | |
| C36 | H15 | sing | 1.08Å | 1.08Å | |
| C37 | H16 | sing | 1.08Å | 1.08Å | |
| C44 | H17 | sing | 1.08Å | 1.08Å | |
| C45 | H18 | sing | 1.08Å | 1.08Å | |
| C46 | H19 | sing | 1.08Å | 1.08Å | |
| C47 | H20 | sing | 1.08Å | 1.08Å | |
| C48 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C44 | C45 | C46 | 120.0° | 120.2° |
| C45 | C44 | C7 | 120.0° | 119.8° |
| C45 | C44 | H17 | 120.0° | 120.1° |
| C44 | C45 | H18 | 120.0° | 119.9° |
| C45 | C46 | C47 | 120.0° | 120.3° |
| C46 | C45 | H18 | 120.0° | 119.9° |
| C45 | C46 | H19 | 120.0° | 119.9° |
| C44 | C7 | C5 | 120.1° | 120.2° |
| C44 | C7 | C48 | 120.0° | 119.7° |
| C7 | C44 | H17 | 120.0° | 120.1° |
| N3 | N4 | C5 | 108.2° | 109.3° |
| N4 | N3 | C2 | 108.4° | 109.5° |
| N4 | C5 | C7 | 125.3° | 126.4° |
| N4 | C5 | O6 | 110.3° | 107.3° |
| N3 | C2 | O6 | 110.4° | 107.6° |
| N3 | C2 | C1 | 125.2° | 126.2° |
| O23 | C11 | N12 | 121.6° | 120.0° |
| O23 | C11 | C12 | 118.4° | 120.0° |
| C46 | C47 | C48 | 120.0° | 120.1° |
| C47 | C46 | H19 | 120.0° | 119.8° |
| C46 | C47 | H20 | 120.0° | 120.0° |
| C5 | C7 | C48 | 119.9° | 120.1° |
| C7 | C5 | O6 | 124.4° | 126.3° |
| C7 | C48 | C47 | 120.0° | 119.9° |
| C7 | C48 | H21 | 120.0° | 120.0° |
| C5 | O6 | C2 | 102.8° | 106.4° |
| N12 | C13 | C14 | 104.7° | 104.8° |
| C13 | N12 | C11 | 122.1° | 125.6° |
| C13 | N12 | C8 | 106.8° | 108.7° |
| N12 | C13 | H4 | 110.7° | 110.4° |
| N12 | C13 | H5 | 110.6° | 110.4° |
| C13 | C14 | C24 | 103.1° | 101.6° |
| C14 | C13 | H4 | 110.7° | 110.3° |
| C14 | C13 | H5 | 110.6° | 110.3° |
| C13 | C14 | H6 | 111.1° | 111.1° |
| C13 | C14 | H7 | 111.1° | 111.0° |
| C12 | N27 | C26 | 113.0° | 117.4° |
| N27 | C12 | C11 | 121.6° | 123.4° |
| N27 | C12 | C28 | 114.0° | 113.3° |
| N27 | C26 | C25 | 125.4° | 124.5° |
| N27 | C26 | S29 | 109.8° | 111.1° |
| N12 | C11 | C12 | 119.9° | 120.0° |
| C11 | N12 | C8 | 131.2° | 125.7° |
| C11 | C12 | C28 | 124.5° | 123.3° |
| O6 | C2 | C1 | 124.4° | 126.2° |
| C2 | C1 | C8 | 110.3° | 109.5° |
| C2 | C1 | H1 | 109.3° | 109.5° |
| C2 | C1 | H2 | 109.3° | 109.5° |
| C25 | C26 | S29 | 124.8° | 124.4° |
| C26 | C25 | H10 | 109.5° | 109.4° |
| C26 | C25 | H11 | 109.5° | 109.4° |
| C26 | C25 | H12 | 109.5° | 109.5° |
| C48 | C47 | H20 | 120.0° | 119.9° |
| C47 | C48 | H21 | 120.0° | 120.1° |
| N12 | C8 | C1 | 111.3° | 109.9° |
| N12 | C8 | C24 | 100.3° | 107.3° |
| N12 | C8 | H3 | 111.9° | 109.9° |
| C12 | C28 | S29 | 108.1° | 107.6° |
| C12 | C28 | C30 | 128.0° | 126.2° |
| C26 | S29 | C28 | 95.1° | 90.6° |
| C14 | C24 | C8 | 100.8° | 103.0° |
| C24 | C14 | H6 | 111.0° | 111.0° |
| C24 | C14 | H7 | 111.0° | 111.0° |
| C14 | C24 | H8 | 111.6° | 110.7° |
| C14 | C24 | H9 | 111.6° | 110.7° |
| C1 | C8 | C24 | 110.2° | 109.9° |
| C8 | C1 | H1 | 109.3° | 109.4° |
| C8 | C1 | H2 | 109.3° | 109.5° |
| C1 | C8 | H3 | 111.2° | 109.9° |
| C24 | C8 | H3 | 111.5° | 109.9° |
| C8 | C24 | H8 | 111.6° | 110.7° |
| C8 | C24 | H9 | 111.6° | 110.7° |
| S29 | C28 | C30 | 123.9° | 126.2° |
| C28 | C30 | C34 | 122.0° | 120.2° |
| C28 | C30 | C38 | 119.0° | 120.2° |
| C30 | C34 | C35 | 120.7° | 119.9° |
| C34 | C30 | C38 | 119.0° | 119.7° |
| C30 | C34 | H13 | 119.7° | 120.1° |
| C34 | C35 | C36 | 119.9° | 120.2° |
| C35 | C34 | H13 | 119.6° | 120.0° |
| C34 | C35 | H14 | 120.0° | 119.9° |
| C30 | C38 | F39 | 119.8° | 120.1° |
| C30 | C38 | C37 | 120.4° | 119.7° |
| C35 | C36 | C37 | 119.7° | 120.3° |
| C36 | C35 | H14 | 120.0° | 119.9° |
| C35 | C36 | H15 | 120.2° | 119.8° |
| F39 | C38 | C37 | 119.8° | 120.1° |
| C38 | C37 | C36 | 120.2° | 120.2° |
| C38 | C37 | H16 | 119.9° | 119.9° |
| C37 | C36 | H15 | 120.1° | 119.9° |
| C36 | C37 | H16 | 119.9° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H4 | C13 | H5 | 109.5° | 110.4° |
| H6 | C14 | H7 | 109.4° | 110.9° |
| H8 | C24 | H9 | 109.5° | 110.7° |
| H10 | C25 | H11 | 109.5° | 109.5° |
| H10 | C25 | H12 | 109.5° | 109.5° |
| H11 | C25 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C44 | C45 | C46 | H18 | 180.0° | 179.9° |
| C45 | C44 | C7 | H17 | 180.0° | 180.0° |
| C44 | C45 | C46 | C47 | 0.0° | 0.0° |
| C45 | C44 | C7 | C5 | 179.7° | 180.0° |
| C45 | C44 | C7 | C48 | 0.0° | 0.3° |
| C44 | C45 | C46 | H19 | 180.0° | 180.0° |
| C46 | C45 | C44 | C7 | 0.0° | 0.0° |
| C45 | C46 | C47 | H19 | 180.0° | 180.0° |
| C45 | C46 | C47 | C48 | 0.1° | 0.3° |
| C46 | C45 | C44 | H17 | 180.0° | 180.0° |
| C45 | C46 | C47 | H20 | 180.0° | 179.9° |
| C44 | C7 | C5 | N4 | 5.1° | 174.7° |
| C44 | C7 | C5 | C48 | 179.8° | 179.7° |
| C44 | C7 | C5 | O6 | 174.3° | 5.3° |
| C44 | C7 | C48 | C47 | 0.1° | 0.6° |
| C7 | C44 | C45 | H18 | 179.9° | 179.9° |
| C44 | C7 | C48 | H21 | 180.0° | 179.8° |
| N3 | N4 | C5 | C7 | 179.7° | 180.0° |
| N3 | N4 | C5 | O6 | 0.3° | 0.0° |
| N4 | N3 | C2 | O6 | 0.1° | 0.0° |
| N4 | N3 | C2 | C1 | 179.9° | 179.8° |
| C5 | N4 | N3 | C2 | 0.2° | 0.0° |
| N4 | C5 | C7 | O6 | 179.4° | 180.0° |
| N4 | C5 | C7 | C48 | 175.2° | 5.0° |
| N4 | C5 | O6 | C2 | 0.2° | 0.0° |
| N3 | C2 | O6 | C5 | 0.0° | 0.0° |
| N3 | C2 | O6 | C1 | 179.7° | 179.8° |
| N3 | C2 | C1 | C8 | 90.3° | 81.9° |
| N3 | C2 | C1 | H1 | 29.8° | 158.1° |
| N3 | C2 | C1 | H2 | 149.6° | 38.2° |
| O23 | C11 | N12 | C13 | 0.6° | 174.2° |
| O23 | C11 | C12 | N27 | 69.0° | 148.1° |
| O23 | C11 | N12 | C12 | 177.2° | 180.0° |
| O23 | C11 | N12 | C8 | 179.4° | 5.9° |
| O23 | C11 | C12 | C28 | 109.4° | 32.2° |
| C46 | C47 | C48 | C7 | 0.1° | 0.5° |
| C46 | C47 | C48 | H20 | 180.0° | 179.8° |
| C47 | C46 | C45 | H18 | 180.0° | 179.9° |
| C46 | C47 | C48 | H21 | 179.9° | 179.8° |
| C7 | C5 | O6 | C2 | 179.6° | 180.0° |
| C5 | C7 | C48 | C47 | 179.8° | 179.7° |
| C5 | C7 | C44 | H17 | 0.2° | 0.0° |
| C5 | C7 | C48 | H21 | 0.2° | 0.0° |
| C48 | C7 | C5 | O6 | 5.4° | 175.0° |
| C7 | C48 | C47 | H21 | 180.0° | 179.7° |
| C48 | C7 | C44 | H17 | 180.0° | 179.7° |
| C7 | C48 | C47 | H20 | 180.0° | 179.7° |
| C5 | O6 | C2 | C1 | 179.7° | 179.8° |
| N12 | C13 | C14 | H4 | 119.3° | 118.8° |
| N12 | C13 | C14 | H5 | 119.2° | 118.9° |
| C13 | N12 | C11 | C8 | 180.0° | 179.9° |
| C13 | N12 | C11 | C12 | 177.8° | 5.8° |
| N12 | C13 | C14 | C24 | 18.4° | 37.0° |
| C13 | N12 | C8 | C1 | 78.5° | 118.4° |
| C13 | N12 | C8 | C24 | 38.1° | 1.1° |
| C13 | N12 | C8 | H3 | 156.4° | 120.6° |
| N12 | C13 | H4 | H5 | 122.2° | 122.3° |
| N12 | C13 | C14 | H6 | 137.3° | 81.0° |
| N12 | C13 | C14 | H7 | 100.6° | 155.1° |
| C14 | C13 | N12 | C11 | 167.6° | 155.9° |
| C14 | C13 | N12 | C8 | 12.4° | 24.2° |
| C13 | C14 | C24 | H6 | 119.0° | 118.1° |
| C13 | C14 | C24 | H7 | 119.0° | 118.1° |
| C13 | C14 | C24 | C8 | 41.6° | 35.5° |
| C14 | C13 | H4 | H5 | 122.2° | 122.3° |
| C13 | C14 | H6 | H7 | 123.0° | 124.0° |
| C13 | C14 | C24 | H8 | 77.0° | 82.9° |
| C13 | C14 | C24 | H9 | 160.2° | 153.9° |
| N27 | C12 | C11 | N12 | 113.8° | 31.9° |
| N27 | C12 | C11 | C28 | 178.3° | 179.6° |
| C12 | N27 | C26 | C25 | 179.7° | 179.8° |
| C12 | N27 | C26 | S29 | 0.4° | 0.1° |
| N27 | C12 | C28 | S29 | 1.0° | 0.3° |
| N27 | C12 | C28 | C30 | 179.8° | 179.7° |
| C26 | N27 | C12 | C11 | 179.4° | 180.0° |
| N27 | C26 | C25 | S29 | 180.0° | 179.9° |
| C26 | N27 | C12 | C28 | 0.9° | 0.3° |
| N27 | C26 | S29 | C28 | 0.2° | 0.1° |
| N27 | C26 | C25 | H10 | 0.0° | 89.9° |
| N27 | C26 | C25 | H11 | 120.0° | 30.1° |
| N27 | C26 | C25 | H12 | 120.0° | 150.1° |
| N12 | C11 | C12 | C28 | 67.9° | 147.7° |
| C11 | N12 | C8 | C1 | 101.5° | 61.5° |
| C11 | N12 | C8 | C24 | 141.9° | 179.0° |
| C11 | N12 | C8 | H3 | 23.6° | 59.5° |
| C11 | N12 | C13 | H4 | 48.4° | 37.1° |
| C11 | N12 | C13 | H5 | 73.1° | 85.3° |
| C12 | C11 | N12 | C8 | 2.2° | 174.1° |
| C11 | C12 | C28 | S29 | 179.5° | 180.0° |
| C11 | C12 | C28 | C30 | 1.4° | 0.0° |
| O6 | C2 | C1 | C8 | 90.0° | 98.4° |
| O6 | C2 | C1 | H1 | 149.9° | 21.6° |
| O6 | C2 | C1 | H2 | 30.1° | 141.6° |
| C2 | C1 | C8 | N12 | 51.3° | 69.5° |
| C2 | C1 | C8 | H1 | 120.1° | 120.0° |
| C2 | C1 | C8 | H2 | 120.1° | 120.0° |
| C2 | C1 | C8 | C24 | 161.6° | 172.6° |
| C2 | C1 | H1 | H2 | 119.6° | 120.0° |
| C2 | C1 | C8 | H3 | 74.2° | 51.6° |
| C25 | C26 | S29 | C28 | 179.8° | 180.0° |
| C26 | C25 | H10 | H11 | 120.0° | 119.9° |
| C26 | C25 | H10 | H12 | 120.0° | 120.0° |
| C26 | C25 | H11 | H12 | 120.0° | 120.0° |
| C48 | C47 | C46 | H19 | 180.0° | 179.7° |
| N12 | C8 | C24 | C14 | 48.9° | 22.2° |
| N12 | C8 | C1 | C24 | 110.3° | 117.8° |
| N12 | C8 | C1 | H3 | 125.5° | 121.1° |
| N12 | C8 | C24 | H3 | 118.6° | 119.5° |
| N12 | C8 | C1 | H1 | 68.8° | 50.5° |
| N12 | C8 | C1 | H2 | 171.4° | 170.5° |
| C8 | N12 | C13 | H4 | 131.6° | 143.0° |
| C8 | N12 | C13 | H5 | 106.8° | 94.7° |
| N12 | C8 | C24 | H8 | 69.7° | 96.2° |
| N12 | C8 | C24 | H9 | 167.5° | 140.6° |
| C12 | C28 | S29 | C26 | 0.7° | 0.2° |
| C12 | C28 | S29 | C30 | 179.2° | 180.0° |
| C12 | C28 | C30 | C34 | 48.4° | 48.4° |
| C12 | C28 | C30 | C38 | 132.7° | 131.3° |
| C26 | S29 | C28 | C30 | 179.9° | 179.8° |
| S29 | C26 | C25 | H10 | 180.0° | 90.0° |
| S29 | C26 | C25 | H11 | 60.0° | 150.0° |
| S29 | C26 | C25 | H12 | 60.0° | 30.0° |
| C14 | C24 | C8 | C1 | 68.5° | 141.6° |
| C14 | C24 | C8 | H8 | 118.6° | 118.4° |
| C14 | C24 | C8 | H9 | 118.6° | 118.4° |
| C14 | C24 | C8 | H3 | 167.5° | 97.3° |
| C24 | C14 | C13 | H4 | 100.9° | 155.9° |
| C24 | C14 | C13 | H5 | 137.6° | 81.8° |
| C24 | C14 | H6 | H7 | 122.9° | 123.8° |
| C14 | C24 | H8 | H9 | 124.0° | 123.2° |
| C1 | C8 | C24 | H3 | 124.0° | 121.1° |
| C8 | C1 | H1 | H2 | 119.6° | 120.0° |
| C1 | C8 | C24 | H8 | 172.9° | 23.2° |
| C1 | C8 | C24 | H9 | 50.1° | 100.0° |
| C24 | C8 | C1 | H1 | 41.5° | 67.3° |
| C24 | C8 | C1 | H2 | 78.3° | 52.6° |
| C8 | C24 | C14 | H6 | 160.6° | 82.6° |
| C8 | C24 | C14 | H7 | 77.4° | 153.6° |
| C8 | C24 | H8 | H9 | 124.0° | 123.2° |
| S29 | C28 | C30 | C34 | 132.5° | 131.6° |
| S29 | C28 | C30 | C38 | 46.3° | 48.7° |
| C28 | C30 | C34 | C38 | 178.8° | 179.7° |
| C28 | C30 | C34 | C35 | 179.5° | 180.0° |
| C28 | C30 | C38 | F39 | 0.8° | 0.1° |
| C28 | C30 | C38 | C37 | 179.6° | 179.7° |
| C28 | C30 | C34 | H13 | 0.5° | 0.0° |
| C30 | C34 | C35 | H13 | 180.0° | 180.0° |
| C30 | C34 | C35 | C36 | 0.4° | 0.0° |
| C34 | C30 | C38 | F39 | 179.7° | 179.8° |
| C34 | C30 | C38 | C37 | 0.7° | 0.5° |
| C30 | C34 | C35 | H14 | 179.6° | 180.0° |
| C35 | C34 | C30 | C38 | 0.7° | 0.3° |
| C34 | C35 | C36 | H14 | 180.0° | 180.0° |
| C34 | C35 | C36 | C37 | 0.0° | 0.0° |
| C34 | C35 | C36 | H15 | 180.0° | 180.0° |
| C30 | C38 | F39 | C37 | 179.6° | 179.7° |
| C30 | C38 | C37 | C36 | 0.4° | 0.5° |
| C38 | C30 | C34 | H13 | 179.3° | 179.8° |
| C30 | C38 | C37 | H16 | 179.6° | 179.7° |
| C35 | C36 | C37 | C38 | 0.1° | 0.3° |
| C35 | C36 | C37 | H15 | 180.0° | 180.0° |
| C36 | C35 | C34 | H13 | 179.6° | 180.0° |
| C35 | C36 | C37 | H16 | 180.0° | 179.9° |
| F39 | C38 | C37 | C36 | 180.0° | 179.8° |
| F39 | C38 | C37 | H16 | 0.0° | 0.0° |
| C38 | C37 | C36 | H16 | 180.0° | 179.8° |
| C38 | C37 | C36 | H15 | 179.9° | 179.7° |
| C37 | C36 | C35 | H14 | 180.0° | 180.0° |
| H1 | C1 | C8 | H3 | 165.7° | 171.6° |
| H2 | C1 | C8 | H3 | 45.9° | 68.5° |
| H3 | C8 | C24 | H8 | 48.9° | 144.3° |
| H3 | C8 | C24 | H9 | 73.9° | 21.1° |
| H4 | C13 | C14 | H6 | 18.1° | 37.8° |
| H4 | C13 | C14 | H7 | 140.2° | 86.1° |
| H5 | C13 | C14 | H6 | 103.4° | 160.1° |
| H5 | C13 | C14 | H7 | 18.6° | 36.2° |
| H6 | C14 | C24 | H8 | 42.0° | 159.0° |
| H6 | C14 | C24 | H9 | 80.8° | 35.8° |
| H7 | C14 | C24 | H8 | 164.0° | 35.2° |
| H7 | C14 | C24 | H9 | 41.2° | 88.0° |
| H10 | C25 | H11 | H12 | 120.0° | 120.1° |
| H13 | C34 | C35 | H14 | 0.4° | 0.0° |
| H14 | C35 | C36 | H15 | 0.0° | 0.0° |
| H15 | C36 | C37 | H16 | 0.0° | 0.1° |
| H17 | C44 | C45 | H18 | 0.0° | 0.1° |
| H18 | C45 | C46 | H19 | 0.0° | 0.1° |
| H19 | C46 | C47 | H20 | 0.0° | 0.1° |
| H20 | C47 | C48 | H21 | 0.0° | 0.0° |
