3N5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N1 | sing | 1.40Å | 1.37Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C21 | sing | 1.35Å | 1.38Å | |
| C17 | C2 | sing | 1.51Å | 1.54Å | |
| C2 | C4 | sing | 1.54Å | 1.59Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C15 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O18 | C17 | doub | 1.21Å | 1.23Å | |
| C17 | O19 | sing | 1.34Å | 1.33Å | |
| O19 | HO19 | sing | 0.97Å | 0.95Å | |
| O22 | C21 | doub | 1.22Å | 1.23Å | |
| C21 | O23 | sing | 1.35Å | 1.37Å | |
| O23 | C24 | sing | 1.45Å | 1.45Å | |
| C27 | C24 | sing | 1.51Å | 1.53Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C36 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C30 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C32 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C34 | C32 | doub | 1.38Å | 1.42Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C34 | C36 | sing | 1.38Å | 1.41Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N1 | C2 | 110.7° | 110.0° |
| C8 | N1 | C21 | 126.1° | 125.0° |
| N1 | C8 | C7 | 112.9° | 111.6° |
| N1 | C8 | C9 | 124.5° | 129.3° |
| C2 | N1 | C21 | 123.2° | 124.9° |
| N1 | C2 | C17 | 106.9° | 110.3° |
| N1 | C2 | C4 | 104.3° | 105.2° |
| N1 | C2 | H2 | 115.2° | 110.3° |
| N1 | C21 | O22 | 124.4° | 120.0° |
| N1 | C21 | O23 | 112.3° | 120.0° |
| C17 | C2 | C4 | 111.9° | 110.3° |
| C17 | C2 | H2 | 108.0° | 110.3° |
| C2 | C17 | O18 | 122.3° | 119.9° |
| C2 | C17 | O19 | 116.2° | 120.0° |
| C4 | C2 | H2 | 110.5° | 110.2° |
| C2 | C4 | C7 | 102.7° | 104.6° |
| C2 | C4 | H4 | 111.8° | 110.4° |
| C2 | C4 | H4A | 111.8° | 110.4° |
| C7 | C4 | H4 | 111.8° | 110.4° |
| C7 | C4 | H4A | 111.8° | 110.5° |
| C4 | C7 | C15 | 129.3° | 131.0° |
| C4 | C7 | C8 | 109.1° | 108.6° |
| H4 | C4 | H4A | 107.0° | 110.4° |
| C15 | C7 | C8 | 121.6° | 120.4° |
| C7 | C15 | C13 | 117.3° | 120.2° |
| C7 | C15 | H15 | 121.4° | 119.9° |
| C7 | C8 | C9 | 122.6° | 119.1° |
| C8 | C9 | C11 | 117.1° | 120.3° |
| C8 | C9 | H9 | 121.5° | 119.8° |
| C11 | C9 | H9 | 121.4° | 119.9° |
| C9 | C11 | C13 | 120.4° | 120.2° |
| C9 | C11 | H11 | 119.8° | 119.9° |
| C13 | C11 | H11 | 119.8° | 119.9° |
| C11 | C13 | C15 | 120.9° | 119.8° |
| C11 | C13 | H13 | 119.5° | 120.1° |
| C15 | C13 | H13 | 119.5° | 120.1° |
| C13 | C15 | H15 | 121.3° | 119.9° |
| O18 | C17 | O19 | 121.5° | 120.0° |
| C17 | O19 | HO19 | 109.5° | 117.0° |
| O22 | C21 | O23 | 123.4° | 120.0° |
| C21 | O23 | C24 | 114.3° | 117.0° |
| O23 | C24 | C27 | 108.0° | 109.5° |
| O23 | C24 | H24 | 110.0° | 109.5° |
| O23 | C24 | H24A | 110.0° | 109.5° |
| C27 | C24 | H24 | 109.9° | 109.5° |
| C27 | C24 | H24A | 110.0° | 109.4° |
| C24 | C27 | C36 | 119.2° | 120.1° |
| C24 | C27 | C28 | 120.6° | 120.0° |
| H24 | C24 | H24A | 109.0° | 109.4° |
| C36 | C27 | C28 | 120.2° | 120.0° |
| C27 | C36 | C34 | 120.1° | 120.1° |
| C27 | C36 | H36 | 120.0° | 119.9° |
| C27 | C28 | C30 | 120.3° | 120.0° |
| C27 | C28 | H28 | 119.8° | 120.0° |
| C30 | C28 | H28 | 119.9° | 120.0° |
| C28 | C30 | C32 | 119.7° | 120.0° |
| C28 | C30 | H30 | 120.2° | 120.0° |
| C32 | C30 | H30 | 120.1° | 120.0° |
| C30 | C32 | C34 | 120.3° | 120.0° |
| C30 | C32 | H32 | 119.9° | 120.0° |
| C34 | C32 | H32 | 119.9° | 120.0° |
| C32 | C34 | C36 | 119.5° | 119.9° |
| C32 | C34 | H34 | 120.3° | 120.0° |
| C36 | C34 | H34 | 120.3° | 120.1° |
| C34 | C36 | H36 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N1 | C2 | C21 | 179.2° | 179.8° |
| C8 | N1 | C2 | C17 | 113.3° | 118.7° |
| C8 | N1 | C2 | C4 | 5.4° | 0.3° |
| C8 | N1 | C2 | H2 | 126.7° | 119.2° |
| N1 | C8 | C7 | C4 | 0.9° | 0.5° |
| N1 | C8 | C7 | C15 | 179.1° | 179.8° |
| N1 | C8 | C7 | C9 | 179.8° | 179.9° |
| N1 | C8 | C9 | C11 | 179.0° | 180.0° |
| N1 | C8 | C9 | H9 | 1.0° | 0.1° |
| C8 | N1 | C21 | O22 | 3.3° | 179.7° |
| C8 | N1 | C21 | O23 | 176.6° | 0.3° |
| N1 | C2 | C17 | C4 | 113.6° | 115.8° |
| N1 | C2 | C17 | H2 | 124.5° | 122.1° |
| N1 | C2 | C4 | H2 | 124.3° | 118.9° |
| N1 | C2 | C4 | C7 | 5.6° | 0.0° |
| N1 | C2 | C4 | H4 | 114.5° | 118.7° |
| N1 | C2 | C4 | H4A | 125.6° | 118.9° |
| C2 | N1 | C8 | C7 | 3.1° | 0.5° |
| C2 | N1 | C8 | C9 | 177.0° | 179.7° |
| N1 | C2 | C17 | O18 | 24.0° | 18.6° |
| N1 | C2 | C17 | O19 | 155.0° | 161.4° |
| C2 | N1 | C21 | O22 | 175.8° | 0.0° |
| C2 | N1 | C21 | O23 | 4.4° | 180.0° |
| C21 | N1 | C2 | C17 | 65.9° | 61.1° |
| C21 | N1 | C2 | C4 | 175.4° | 180.0° |
| C21 | N1 | C2 | H2 | 54.1° | 61.1° |
| C21 | N1 | C8 | C7 | 177.7° | 179.8° |
| C21 | N1 | C8 | C9 | 2.1° | 0.1° |
| N1 | C21 | O22 | O23 | 179.9° | 179.9° |
| N1 | C21 | O23 | C24 | 174.5° | 180.0° |
| C17 | C2 | C4 | H2 | 120.4° | 122.1° |
| C17 | C2 | C4 | C7 | 109.7° | 119.0° |
| C17 | C2 | C4 | H4 | 130.3° | 122.3° |
| C17 | C2 | C4 | H4A | 10.3° | 0.1° |
| C2 | C17 | O18 | O19 | 179.0° | 180.0° |
| C2 | C17 | O19 | HO19 | 179.1° | 179.9° |
| C2 | C4 | C7 | H4 | 120.0° | 118.8° |
| C2 | C4 | C7 | H4A | 120.0° | 118.8° |
| C2 | C4 | H4 | H4A | 122.7° | 122.4° |
| C2 | C4 | C7 | C15 | 176.0° | 180.0° |
| C2 | C4 | C7 | C8 | 4.0° | 0.3° |
| C4 | C2 | C17 | O18 | 89.6° | 97.2° |
| C4 | C2 | C17 | O19 | 91.3° | 82.8° |
| H2 | C2 | C4 | C7 | 129.9° | 118.9° |
| H2 | C2 | C4 | H4 | 9.9° | 0.2° |
| H2 | C2 | C4 | H4A | 110.1° | 122.2° |
| H2 | C2 | C17 | O18 | 148.5° | 140.7° |
| H2 | C2 | C17 | O19 | 30.5° | 39.3° |
| C7 | C4 | H4 | H4A | 122.8° | 122.5° |
| C4 | C7 | C15 | C8 | 180.0° | 179.7° |
| C4 | C7 | C8 | C9 | 178.9° | 179.7° |
| C4 | C7 | C15 | C13 | 179.6° | 179.1° |
| C4 | C7 | C15 | H15 | 0.4° | 0.1° |
| H4 | C4 | C7 | C15 | 64.0° | 61.2° |
| H4 | C4 | C7 | C8 | 116.0° | 119.1° |
| H4A | C4 | C7 | C15 | 56.0° | 61.1° |
| H4A | C4 | C7 | C8 | 124.0° | 118.6° |
| C15 | C7 | C8 | C9 | 1.0° | 0.1° |
| C7 | C15 | C13 | C11 | 1.7° | 0.8° |
| C7 | C15 | C13 | H15 | 180.0° | 179.2° |
| C7 | C15 | C13 | H13 | 178.3° | 179.7° |
| C7 | C8 | C9 | C11 | 1.2° | 0.2° |
| C7 | C8 | C9 | H9 | 178.8° | 179.7° |
| C8 | C7 | C15 | C13 | 0.4° | 0.6° |
| C8 | C7 | C15 | H15 | 179.6° | 179.8° |
| C8 | C9 | C11 | H9 | 180.0° | 179.9° |
| C8 | C9 | C11 | C13 | 0.1° | 0.1° |
| C8 | C9 | C11 | H11 | 179.9° | 180.0° |
| C9 | C11 | C13 | H11 | 180.0° | 179.9° |
| C9 | C11 | C13 | C15 | 1.6° | 0.6° |
| C9 | C11 | C13 | H13 | 178.4° | 180.0° |
| H9 | C9 | C11 | C13 | 179.9° | 180.0° |
| H9 | C9 | C11 | H11 | 0.1° | 0.1° |
| C11 | C13 | C15 | H13 | 180.0° | 179.5° |
| C11 | C13 | C15 | H15 | 178.3° | 180.0° |
| H11 | C11 | C13 | C15 | 178.4° | 179.5° |
| H11 | C11 | C13 | H13 | 1.5° | 0.0° |
| H13 | C13 | C15 | H15 | 1.7° | 0.5° |
| O18 | C17 | O19 | HO19 | 0.0° | 0.1° |
| O22 | C21 | O23 | C24 | 5.4° | 0.0° |
| C21 | O23 | C24 | C27 | 168.9° | 180.0° |
| C21 | O23 | C24 | H24 | 71.1° | 60.0° |
| C21 | O23 | C24 | H24A | 48.9° | 60.0° |
| O23 | C24 | C27 | H24 | 120.0° | 120.1° |
| O23 | C24 | C27 | H24A | 120.0° | 120.0° |
| O23 | C24 | H24 | H24A | 120.6° | 120.0° |
| O23 | C24 | C27 | C36 | 125.0° | 90.2° |
| O23 | C24 | C27 | C28 | 54.7° | 90.0° |
| C27 | C24 | H24 | H24A | 120.6° | 120.0° |
| C24 | C27 | C36 | C28 | 179.7° | 179.8° |
| C24 | C27 | C28 | C30 | 178.8° | 179.9° |
| C24 | C27 | C28 | H28 | 1.2° | 0.1° |
| C24 | C27 | C36 | C34 | 179.5° | 179.6° |
| C24 | C27 | C36 | H36 | 0.5° | 0.3° |
| H24 | C24 | C27 | C36 | 115.0° | 149.7° |
| H24 | C24 | C27 | C28 | 65.3° | 30.1° |
| H24A | C24 | C27 | C36 | 5.0° | 29.7° |
| H24A | C24 | C27 | C28 | 174.7° | 150.0° |
| C36 | C27 | C28 | C30 | 0.9° | 0.3° |
| C36 | C27 | C28 | H28 | 179.1° | 179.7° |
| C27 | C36 | C34 | C32 | 0.7° | 0.6° |
| C27 | C36 | C34 | H36 | 180.0° | 179.4° |
| C27 | C36 | C34 | H34 | 179.3° | 179.7° |
| C27 | C28 | C30 | H28 | 180.0° | 180.0° |
| C27 | C28 | C30 | C32 | 0.8° | 0.0° |
| C27 | C28 | C30 | H30 | 179.2° | 180.0° |
| C28 | C27 | C36 | C34 | 0.2° | 0.6° |
| C28 | C27 | C36 | H36 | 179.8° | 180.0° |
| C28 | C30 | C32 | H30 | 180.0° | 180.0° |
| C28 | C30 | C32 | C34 | 0.1° | 0.1° |
| C28 | C30 | C32 | H32 | 179.9° | 180.0° |
| H28 | C28 | C30 | C32 | 179.2° | 180.0° |
| H28 | C28 | C30 | H30 | 0.8° | 0.0° |
| C30 | C32 | C34 | H32 | 180.0° | 179.9° |
| C30 | C32 | C34 | C36 | 0.8° | 0.4° |
| C30 | C32 | C34 | H34 | 179.1° | 180.0° |
| H30 | C30 | C32 | C34 | 179.9° | 180.0° |
| H30 | C30 | C32 | H32 | 0.1° | 0.1° |
| C32 | C34 | C36 | H34 | 180.0° | 179.6° |
| C32 | C34 | C36 | H36 | 179.3° | 180.0° |
| H32 | C32 | C34 | C36 | 179.2° | 179.7° |
| H32 | C32 | C34 | H34 | 0.9° | 0.1° |
| H34 | C34 | C36 | H36 | 0.7° | 0.3° |
