3N3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C21 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C8 | sing | 1.40Å | 1.40Å | |
| C17 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C4 | sing | 1.54Å | 1.61Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | C7 | sing | 1.51Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C8 | C7 | doub | 1.39Å | 1.36Å | Aromatic |
| C7 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O18 | C17 | doub | 1.21Å | 1.22Å | |
| C17 | O19 | sing | 1.34Å | 1.34Å | |
| O19 | HO19 | sing | 0.97Å | 0.95Å | |
| O22 | C21 | doub | 1.21Å | 1.23Å | |
| C21 | O23 | sing | 1.35Å | 1.35Å | |
| C24 | O23 | sing | 1.45Å | 1.46Å | |
| C24 | C27 | sing | 1.51Å | 1.54Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C28 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C36 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C30 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C32 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C36 | C34 | doub | 1.38Å | 1.40Å | 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) |
| C2 | N1 | C21 | 122.2° | 124.9° |
| C2 | N1 | C8 | 110.5° | 110.1° |
| N1 | C2 | C17 | 106.9° | 110.3° |
| N1 | C2 | C4 | 102.8° | 105.2° |
| N1 | C2 | H2 | 113.3° | 110.3° |
| C21 | N1 | C8 | 127.3° | 125.0° |
| N1 | C21 | O22 | 123.3° | 120.1° |
| N1 | C21 | O23 | 114.4° | 120.0° |
| N1 | C8 | C7 | 113.6° | 111.6° |
| N1 | C8 | C9 | 124.8° | 129.4° |
| C17 | C2 | C4 | 103.5° | 110.3° |
| C17 | C2 | H2 | 112.8° | 110.3° |
| C2 | C17 | O18 | 121.6° | 120.0° |
| C2 | C17 | O19 | 116.4° | 120.0° |
| C4 | C2 | H2 | 116.3° | 110.3° |
| C2 | C4 | C7 | 103.9° | 104.6° |
| C2 | C4 | H4 | 111.4° | 110.4° |
| C2 | C4 | H4A | 111.4° | 110.4° |
| C7 | C4 | H4 | 111.4° | 110.4° |
| C7 | C4 | H4A | 111.4° | 110.4° |
| C4 | C7 | C8 | 108.3° | 108.5° |
| C4 | C7 | C15 | 129.0° | 131.0° |
| H4 | C4 | H4A | 107.5° | 110.4° |
| C8 | C7 | C15 | 122.7° | 120.5° |
| C7 | C8 | C9 | 121.7° | 119.0° |
| C7 | C15 | C13 | 117.0° | 120.2° |
| C7 | C15 | H15 | 121.5° | 119.9° |
| C8 | C9 | C11 | 116.9° | 120.3° |
| C8 | C9 | H9 | 121.6° | 119.9° |
| C11 | C9 | H9 | 121.6° | 119.8° |
| C9 | C11 | C13 | 121.0° | 120.2° |
| C9 | C11 | H11 | 119.5° | 119.9° |
| C13 | C11 | H11 | 119.5° | 119.8° |
| C11 | C13 | C15 | 120.7° | 119.8° |
| C11 | C13 | H13 | 119.7° | 120.1° |
| C15 | C13 | H13 | 119.6° | 120.1° |
| C13 | C15 | H15 | 121.5° | 119.9° |
| O18 | C17 | O19 | 122.0° | 120.0° |
| C17 | O19 | HO19 | 109.5° | 117.0° |
| O22 | C21 | O23 | 122.3° | 120.0° |
| C21 | O23 | C24 | 114.8° | 117.0° |
| O23 | C24 | C27 | 114.8° | 109.5° |
| O23 | C24 | H24 | 107.8° | 109.5° |
| O23 | C24 | H24A | 107.8° | 109.4° |
| C27 | C24 | H24 | 107.7° | 109.5° |
| C27 | C24 | H24A | 107.7° | 109.5° |
| C24 | C27 | C28 | 119.1° | 120.0° |
| C24 | C27 | C36 | 121.3° | 120.0° |
| H24 | C24 | H24A | 111.1° | 109.5° |
| C28 | C27 | C36 | 119.6° | 120.0° |
| C27 | C28 | C30 | 120.6° | 120.0° |
| C27 | C28 | H28 | 119.7° | 120.0° |
| C27 | C36 | C34 | 119.8° | 120.0° |
| C27 | C36 | H36 | 120.1° | 120.1° |
| C30 | C28 | H28 | 119.7° | 120.0° |
| C28 | C30 | C32 | 119.4° | 120.0° |
| C28 | C30 | H30 | 120.3° | 120.0° |
| C32 | C30 | H30 | 120.3° | 120.0° |
| C30 | C32 | C34 | 120.3° | 120.0° |
| C30 | C32 | H32 | 119.9° | 120.0° |
| C34 | C32 | H32 | 119.8° | 120.0° |
| C32 | C34 | C36 | 120.2° | 120.0° |
| C32 | C34 | H34 | 119.9° | 120.0° |
| C36 | C34 | H34 | 119.9° | 120.0° |
| C34 | C36 | H36 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C21 | C8 | 179.9° | 179.8° |
| N1 | C2 | C17 | C4 | 108.2° | 115.8° |
| N1 | C2 | C17 | H2 | 125.2° | 122.1° |
| N1 | C2 | C4 | H2 | 124.5° | 118.9° |
| N1 | C2 | C4 | C7 | 9.3° | 0.0° |
| N1 | C2 | C4 | H4 | 129.3° | 118.8° |
| N1 | C2 | C4 | H4A | 110.7° | 118.8° |
| C2 | N1 | C8 | C7 | 6.1° | 0.0° |
| C2 | N1 | C8 | C9 | 173.9° | 180.0° |
| N1 | C2 | C17 | O18 | 139.0° | 18.6° |
| N1 | C2 | C17 | O19 | 40.9° | 161.5° |
| C2 | N1 | C21 | O22 | 1.3° | 0.2° |
| C2 | N1 | C21 | O23 | 178.4° | 179.8° |
| C21 | N1 | C2 | C17 | 80.7° | 61.3° |
| C21 | N1 | C2 | C4 | 170.7° | 179.8° |
| C21 | N1 | C2 | H2 | 44.2° | 60.8° |
| C21 | N1 | C8 | C7 | 174.0° | 179.8° |
| C21 | N1 | C8 | C9 | 6.0° | 0.2° |
| N1 | C21 | O22 | O23 | 179.7° | 180.0° |
| N1 | C21 | O23 | C24 | 176.4° | 180.0° |
| C8 | N1 | C2 | C17 | 99.2° | 118.9° |
| C8 | N1 | C2 | C4 | 9.4° | 0.0° |
| C8 | N1 | C2 | H2 | 135.9° | 119.0° |
| N1 | C8 | C7 | C4 | 0.6° | 0.0° |
| N1 | C8 | C7 | C9 | 180.0° | 180.0° |
| N1 | C8 | C7 | C15 | 179.5° | 180.0° |
| N1 | C8 | C9 | C11 | 179.0° | 180.0° |
| N1 | C8 | C9 | H9 | 0.9° | 0.0° |
| C8 | N1 | C21 | O22 | 178.6° | 180.0° |
| C8 | N1 | C21 | O23 | 1.7° | 0.0° |
| C17 | C2 | C4 | H2 | 124.3° | 122.1° |
| C17 | C2 | C4 | C7 | 102.0° | 118.9° |
| C17 | C2 | C4 | H4 | 18.1° | 0.1° |
| C17 | C2 | C4 | H4A | 138.0° | 122.3° |
| C2 | C17 | O18 | O19 | 179.9° | 180.0° |
| C2 | C17 | O19 | HO19 | 179.9° | 180.0° |
| C2 | C4 | C7 | H4 | 120.0° | 118.8° |
| C2 | C4 | C7 | H4A | 120.0° | 118.8° |
| C2 | C4 | H4 | H4A | 122.2° | 122.4° |
| C2 | C4 | C7 | C8 | 6.3° | 0.0° |
| C2 | C4 | C7 | C15 | 173.8° | 180.0° |
| C4 | C2 | C17 | O18 | 112.8° | 97.2° |
| C4 | C2 | C17 | O19 | 67.2° | 82.8° |
| H2 | C2 | C4 | C7 | 133.8° | 119.0° |
| H2 | C2 | C4 | H4 | 106.2° | 122.2° |
| H2 | C2 | C4 | H4A | 13.7° | 0.1° |
| H2 | C2 | C17 | O18 | 13.7° | 140.7° |
| H2 | C2 | C17 | O19 | 166.2° | 39.3° |
| C7 | C4 | H4 | H4A | 122.3° | 122.4° |
| C4 | C7 | C8 | C15 | 179.9° | 180.0° |
| C4 | C7 | C8 | C9 | 179.4° | 180.0° |
| C4 | C7 | C15 | C13 | 179.6° | 179.9° |
| C4 | C7 | C15 | H15 | 0.4° | 0.1° |
| H4 | C4 | C7 | C8 | 126.3° | 118.8° |
| H4 | C4 | C7 | C15 | 53.8° | 61.2° |
| H4A | C4 | C7 | C8 | 113.7° | 118.8° |
| H4A | C4 | C7 | C15 | 66.2° | 61.2° |
| C7 | C8 | C9 | C11 | 0.9° | 0.0° |
| C7 | C8 | C9 | H9 | 179.1° | 180.0° |
| C8 | C7 | C15 | C13 | 0.6° | 0.1° |
| C8 | C7 | C15 | H15 | 179.4° | 179.9° |
| C15 | C7 | C8 | C9 | 0.5° | 0.0° |
| C7 | C15 | C13 | C11 | 1.2° | 0.1° |
| C7 | C15 | C13 | H15 | 180.0° | 179.9° |
| C7 | C15 | C13 | H13 | 178.9° | 180.0° |
| C8 | C9 | C11 | H9 | 180.0° | 180.0° |
| C8 | C9 | C11 | C13 | 0.4° | 0.1° |
| C8 | C9 | C11 | H11 | 179.6° | 180.0° |
| C9 | C11 | C13 | H11 | 180.0° | 180.0° |
| C9 | C11 | C13 | C15 | 0.7° | 0.1° |
| C9 | C11 | C13 | H13 | 179.3° | 180.0° |
| H9 | C9 | C11 | C13 | 179.7° | 180.0° |
| H9 | C9 | C11 | H11 | 0.4° | 0.0° |
| C11 | C13 | C15 | H13 | 180.0° | 179.9° |
| C11 | C13 | C15 | H15 | 178.8° | 180.0° |
| H11 | C11 | C13 | C15 | 179.3° | 179.9° |
| H11 | C11 | C13 | H13 | 0.7° | 0.1° |
| H13 | C13 | C15 | H15 | 1.1° | 0.1° |
| O18 | C17 | O19 | HO19 | 0.0° | 0.1° |
| O22 | C21 | O23 | C24 | 3.3° | 0.0° |
| C21 | O23 | C24 | C27 | 73.9° | 180.0° |
| C21 | O23 | C24 | H24 | 46.1° | 60.0° |
| C21 | O23 | C24 | H24A | 166.1° | 60.0° |
| O23 | C24 | C27 | H24 | 120.0° | 120.0° |
| O23 | C24 | C27 | H24A | 120.0° | 120.0° |
| O23 | C24 | H24 | H24A | 117.8° | 120.0° |
| O23 | C24 | C27 | C28 | 173.3° | 89.7° |
| O23 | C24 | C27 | C36 | 6.6° | 90.0° |
| C27 | C24 | H24 | H24A | 117.8° | 120.0° |
| C24 | C27 | C28 | C36 | 179.9° | 179.7° |
| C24 | C27 | C28 | C30 | 179.1° | 180.0° |
| C24 | C27 | C28 | H28 | 0.9° | 0.1° |
| C24 | C27 | C36 | C34 | 179.4° | 179.8° |
| C24 | C27 | C36 | H36 | 0.6° | 0.0° |
| H24 | C24 | C27 | C28 | 66.7° | 150.3° |
| H24 | C24 | C27 | C36 | 113.5° | 30.0° |
| H24A | C24 | C27 | C28 | 53.3° | 30.3° |
| H24A | C24 | C27 | C36 | 126.6° | 150.0° |
| C27 | C28 | C30 | H28 | 180.0° | 179.9° |
| C27 | C28 | C30 | C32 | 0.4° | 0.1° |
| C27 | C28 | C30 | H30 | 179.6° | 180.0° |
| C28 | C27 | C36 | C34 | 0.5° | 0.5° |
| C28 | C27 | C36 | H36 | 179.5° | 179.7° |
| C36 | C27 | C28 | C30 | 0.7° | 0.3° |
| C36 | C27 | C28 | H28 | 179.3° | 179.8° |
| C27 | C36 | C34 | C32 | 0.1° | 0.4° |
| C27 | C36 | C34 | H36 | 180.0° | 179.8° |
| C27 | C36 | C34 | H34 | 179.9° | 179.7° |
| C28 | C30 | C32 | H30 | 180.0° | 180.0° |
| C28 | C30 | C32 | C34 | 0.2° | 0.0° |
| C28 | C30 | C32 | H32 | 179.8° | 180.0° |
| H28 | C28 | C30 | C32 | 179.6° | 180.0° |
| H28 | C28 | C30 | H30 | 0.4° | 0.0° |
| C30 | C32 | C34 | H32 | 180.0° | 180.0° |
| C30 | C32 | C34 | C36 | 0.4° | 0.2° |
| C30 | C32 | C34 | H34 | 179.6° | 179.9° |
| H30 | C30 | C32 | C34 | 179.8° | 180.0° |
| H30 | C30 | C32 | H32 | 0.2° | 0.1° |
| C32 | C34 | C36 | H34 | 180.0° | 179.9° |
| C32 | C34 | C36 | H36 | 179.9° | 179.8° |
| H32 | C32 | C34 | C36 | 179.6° | 179.9° |
| H32 | C32 | C34 | H34 | 0.4° | 0.0° |
| H34 | C34 | C36 | H36 | 0.1° | 0.1° |
