MOI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C1 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.49Å | 1.57Å | |
| C2 | C17 | sing | 1.52Å | 1.63Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | doub | 1.37Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.58Å | |
| C5 | C7 | sing | 1.53Å | 1.57Å | |
| C5 | C13 | sing | 1.52Å | 1.56Å | |
| C6 | C16 | sing | 1.48Å | 1.55Å | |
| C6 | C17 | sing | 1.52Å | 1.61Å | |
| C6 | H6 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.54Å | 1.52Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | N1 | sing | 1.46Å | 1.48Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | N1 | sing | 1.47Å | 1.48Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C9 | H93 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | sing | 1.39Å | 1.44Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | O1 | sing | 1.36Å | 1.36Å | |
| C12 | O3 | sing | 1.35Å | 1.41Å | |
| C13 | C14 | sing | 1.53Å | 1.57Å | |
| C13 | O3 | sing | 1.48Å | 1.50Å | |
| C13 | H13 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.46Å | 1.55Å | |
| C14 | O2 | sing | 1.43Å | 1.42Å | |
| C14 | H14 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | doub | 1.29Å | 1.36Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | N1 | sing | 1.47Å | 1.53Å | |
| C17 | H17 | sing | 1.09Å | 1.11Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C10 | 119.8° | 120.1° |
| C3 | C1 | H1 | 120.2° | 120.0° |
| C1 | C3 | C2 | 126.5° | 125.5° |
| C1 | C3 | C4 | 116.6° | 115.6° |
| C10 | C1 | H1 | 120.0° | 119.9° |
| C1 | C10 | C11 | 122.3° | 123.5° |
| C1 | C10 | H10 | 118.2° | 118.2° |
| C3 | C2 | C17 | 116.5° | 113.5° |
| C3 | C2 | H21 | 109.6° | 108.7° |
| C3 | C2 | H22 | 109.6° | 108.7° |
| C2 | C3 | C4 | 116.7° | 118.9° |
| C17 | C2 | H21 | 109.7° | 108.8° |
| C17 | C2 | H22 | 109.7° | 108.6° |
| C2 | C17 | C6 | 111.2° | 115.3° |
| C2 | C17 | N1 | 112.4° | 110.7° |
| C2 | C17 | H17 | 105.5° | 107.7° |
| H21 | C2 | H22 | 100.5° | 108.5° |
| C3 | C4 | C5 | 127.1° | 127.0° |
| C3 | C4 | C12 | 123.8° | 126.1° |
| C5 | C4 | C12 | 109.0° | 106.9° |
| C4 | C5 | C6 | 107.3° | 107.7° |
| C4 | C5 | C7 | 110.7° | 108.2° |
| C4 | C5 | C13 | 101.4° | 100.4° |
| C4 | C12 | C11 | 121.6° | 117.5° |
| C4 | C12 | O3 | 111.9° | 109.9° |
| C6 | C5 | C7 | 110.6° | 108.5° |
| C6 | C5 | C13 | 116.7° | 117.8° |
| C5 | C6 | C16 | 108.3° | 112.5° |
| C5 | C6 | C17 | 106.2° | 108.2° |
| C5 | C6 | H6 | 115.0° | 106.8° |
| C7 | C5 | C13 | 109.8° | 113.5° |
| C5 | C7 | C8 | 113.6° | 106.7° |
| C5 | C7 | H71 | 110.7° | 110.0° |
| C5 | C7 | H72 | 110.7° | 110.0° |
| C5 | C13 | C14 | 113.5° | 110.8° |
| C5 | C13 | O3 | 103.7° | 99.8° |
| C5 | C13 | H13 | 112.1° | 113.6° |
| C16 | C6 | C17 | 116.3° | 114.9° |
| C16 | C6 | H6 | 104.6° | 107.0° |
| C6 | C16 | C15 | 119.3° | 122.0° |
| C6 | C16 | H16 | 126.7° | 119.0° |
| C17 | C6 | H6 | 106.8° | 106.9° |
| C6 | C17 | N1 | 107.4° | 108.6° |
| C6 | C17 | H17 | 110.8° | 106.8° |
| C8 | C7 | H71 | 110.6° | 109.9° |
| C8 | C7 | H72 | 110.7° | 110.1° |
| C7 | C8 | N1 | 112.5° | 111.4° |
| C7 | C8 | H81 | 111.1° | 109.1° |
| C7 | C8 | H82 | 111.1° | 109.1° |
| H71 | C7 | H72 | 99.6° | 110.0° |
| N1 | C8 | H81 | 111.1° | 109.1° |
| N1 | C8 | H82 | 111.1° | 109.1° |
| C8 | N1 | C9 | 106.3° | 106.7° |
| C8 | N1 | C17 | 112.6° | 109.5° |
| H81 | C8 | H82 | 99.2° | 109.0° |
| N1 | C9 | H91 | 106.3° | 109.4° |
| N1 | C9 | H92 | 113.4° | 109.5° |
| N1 | C9 | H93 | 113.4° | 109.5° |
| C9 | N1 | C17 | 111.9° | 106.7° |
| H91 | C9 | H92 | 113.4° | 109.4° |
| H91 | C9 | H93 | 113.4° | 109.5° |
| H92 | C9 | H93 | 97.0° | 109.5° |
| C11 | C10 | H10 | 119.6° | 118.3° |
| C10 | C11 | C12 | 115.9° | 117.0° |
| C10 | C11 | O1 | 121.1° | 121.5° |
| C12 | C11 | O1 | 123.1° | 121.5° |
| C11 | C12 | O3 | 126.4° | 132.6° |
| C11 | O1 | HO1 | 121.1° | 106.8° |
| C12 | O3 | C13 | 106.3° | 107.1° |
| C14 | C13 | O3 | 113.6° | 104.1° |
| C14 | C13 | H13 | 102.1° | 113.4° |
| C13 | C14 | C15 | 114.6° | 115.7° |
| C13 | C14 | O2 | 111.2° | 105.9° |
| C13 | C14 | H14 | 104.2° | 110.0° |
| O3 | C13 | H13 | 112.1° | 114.0° |
| C15 | C14 | O2 | 108.1° | 108.4° |
| C15 | C14 | H14 | 107.5° | 108.3° |
| C14 | C15 | C16 | 121.3° | 126.9° |
| C14 | C15 | H15 | 126.0° | 116.4° |
| O2 | C14 | H14 | 111.2° | 108.3° |
| C14 | O2 | HO2 | 111.2° | 106.8° |
| C16 | C15 | H15 | 112.6° | 116.7° |
| C15 | C16 | H16 | 114.0° | 119.0° |
| N1 | C17 | H17 | 109.5° | 107.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C10 | H1 | 180.0° | 180.0° |
| C1 | C3 | C2 | C4 | 175.4° | 179.0° |
| C1 | C3 | C2 | C17 | 173.4° | 176.3° |
| C1 | C3 | C2 | H21 | 48.1° | 62.6° |
| C1 | C3 | C2 | H22 | 61.3° | 55.4° |
| C1 | C3 | C4 | C5 | 179.8° | 178.3° |
| C1 | C3 | C4 | C12 | 2.2° | 4.6° |
| C3 | C1 | C10 | C11 | 0.2° | 1.1° |
| C3 | C1 | C10 | H10 | 179.8° | 179.0° |
| C10 | C1 | C3 | C2 | 174.2° | 177.5° |
| C10 | C1 | C3 | C4 | 1.1° | 1.5° |
| C1 | C10 | C11 | H10 | 180.0° | 179.9° |
| C1 | C10 | C11 | C12 | 0.7° | 0.8° |
| C1 | C10 | C11 | O1 | 179.0° | 179.2° |
| H1 | C1 | C3 | C2 | 5.8° | 2.5° |
| H1 | C1 | C3 | C4 | 178.8° | 178.5° |
| H1 | C1 | C10 | C11 | 179.8° | 179.0° |
| H1 | C1 | C10 | H10 | 0.2° | 1.0° |
| C3 | C2 | C17 | H21 | 125.3° | 121.1° |
| C3 | C2 | C17 | H22 | 125.2° | 121.0° |
| C3 | C2 | H21 | H22 | 115.4° | 118.1° |
| C2 | C3 | C4 | C5 | 4.0° | 2.7° |
| C2 | C3 | C4 | C12 | 173.7° | 174.5° |
| C3 | C2 | C17 | C6 | 27.0° | 34.6° |
| C3 | C2 | C17 | N1 | 93.5° | 89.1° |
| C3 | C2 | C17 | H17 | 147.2° | 153.7° |
| C17 | C2 | H21 | H22 | 115.5° | 117.9° |
| C17 | C2 | C3 | C4 | 2.0° | 4.7° |
| C2 | C17 | C6 | C5 | 59.8° | 61.3° |
| C2 | C17 | C6 | C16 | 60.7° | 65.5° |
| C2 | C17 | C6 | N1 | 123.4° | 124.8° |
| C2 | C17 | C6 | H17 | 117.0° | 119.6° |
| C2 | C17 | C6 | H6 | 177.0° | 176.0° |
| C2 | C17 | N1 | C8 | 58.5° | 65.1° |
| C2 | C17 | N1 | C9 | 61.1° | 50.0° |
| C2 | C17 | N1 | H17 | 117.0° | 117.4° |
| H21 | C2 | C3 | C4 | 127.2° | 116.4° |
| H21 | C2 | C17 | C6 | 98.2° | 86.5° |
| H21 | C2 | C17 | N1 | 141.2° | 149.9° |
| H21 | C2 | C17 | H17 | 21.9° | 32.6° |
| H22 | C2 | C3 | C4 | 123.3° | 125.6° |
| H22 | C2 | C17 | C6 | 152.3° | 155.6° |
| H22 | C2 | C17 | N1 | 31.7° | 31.9° |
| H22 | C2 | C17 | H17 | 87.5° | 85.3° |
| C3 | C4 | C5 | C12 | 177.9° | 177.6° |
| C3 | C4 | C5 | C6 | 38.1° | 28.5° |
| C3 | C4 | C5 | C7 | 82.6° | 88.5° |
| C3 | C4 | C5 | C13 | 160.9° | 152.4° |
| C3 | C4 | C12 | C11 | 1.8° | 4.9° |
| C3 | C4 | C12 | O3 | 177.2° | 175.5° |
| C4 | C5 | C6 | C7 | 120.8° | 116.8° |
| C4 | C5 | C6 | C13 | 112.8° | 112.5° |
| C4 | C5 | C7 | C13 | 111.1° | 110.5° |
| C4 | C5 | C6 | C16 | 62.3° | 74.2° |
| C4 | C5 | C6 | C17 | 63.3° | 53.9° |
| C4 | C5 | C6 | H6 | 178.9° | 168.6° |
| C4 | C5 | C7 | C8 | 67.9° | 56.9° |
| C4 | C5 | C7 | H71 | 57.3° | 176.2° |
| C4 | C5 | C7 | H72 | 166.8° | 62.5° |
| C5 | C4 | C12 | C11 | 179.8° | 177.5° |
| C5 | C4 | C12 | O3 | 0.8° | 2.1° |
| C4 | C5 | C13 | C14 | 98.0° | 72.5° |
| C4 | C5 | C13 | O3 | 25.7° | 36.7° |
| C4 | C5 | C13 | H13 | 146.9° | 158.4° |
| C12 | C4 | C5 | C6 | 139.8° | 149.1° |
| C12 | C4 | C5 | C7 | 99.4° | 93.9° |
| C12 | C4 | C5 | C13 | 17.0° | 25.2° |
| C4 | C12 | C11 | C10 | 0.3° | 1.9° |
| C4 | C12 | C11 | O3 | 178.8° | 179.6° |
| C4 | C12 | C11 | O1 | 179.9° | 178.1° |
| C4 | C12 | O3 | C13 | 16.7° | 23.4° |
| C6 | C5 | C7 | C13 | 130.2° | 133.0° |
| C5 | C6 | C16 | C17 | 119.4° | 124.5° |
| C5 | C6 | C16 | H6 | 123.1° | 117.1° |
| C5 | C6 | C17 | H6 | 123.2° | 114.7° |
| C6 | C5 | C7 | C8 | 50.9° | 59.6° |
| C6 | C5 | C7 | H71 | 176.1° | 59.6° |
| C6 | C5 | C7 | H72 | 74.4° | 179.0° |
| C6 | C5 | C13 | C14 | 18.1° | 44.0° |
| C6 | C5 | C13 | O3 | 141.9° | 153.2° |
| C6 | C5 | C13 | H13 | 96.9° | 85.0° |
| C5 | C6 | C16 | C15 | 42.4° | 16.3° |
| C5 | C6 | C16 | H16 | 137.6° | 163.7° |
| C5 | C6 | C17 | N1 | 63.7° | 63.6° |
| C5 | C6 | C17 | H17 | 176.8° | 179.2° |
| C7 | C5 | C6 | C16 | 176.9° | 169.0° |
| C7 | C5 | C6 | C17 | 57.5° | 63.0° |
| C7 | C5 | C6 | H6 | 60.3° | 51.8° |
| C5 | C7 | C8 | H71 | 125.2° | 119.3° |
| C5 | C7 | C8 | H72 | 125.3° | 119.4° |
| C5 | C7 | H71 | H72 | 116.6° | 121.4° |
| C5 | C7 | C8 | N1 | 48.3° | 59.4° |
| C5 | C7 | C8 | H81 | 76.9° | 179.9° |
| C5 | C7 | C8 | H82 | 173.6° | 61.1° |
| C7 | C5 | C13 | C14 | 144.9° | 172.3° |
| C7 | C5 | C13 | O3 | 91.4° | 78.5° |
| C7 | C5 | C13 | H13 | 29.8° | 43.2° |
| C13 | C5 | C6 | C16 | 50.5° | 38.3° |
| C13 | C5 | C6 | C17 | 176.1° | 166.4° |
| C13 | C5 | C6 | H6 | 66.1° | 78.9° |
| C13 | C5 | C7 | C8 | 179.0° | 167.4° |
| C13 | C5 | C7 | H71 | 53.8° | 73.3° |
| C13 | C5 | C7 | H72 | 55.7° | 48.0° |
| C5 | C13 | O3 | C12 | 26.6° | 38.1° |
| C5 | C13 | C14 | O3 | 118.2° | 106.4° |
| C5 | C13 | C14 | H13 | 120.9° | 129.2° |
| C5 | C13 | O3 | H13 | 121.2° | 121.5° |
| C5 | C13 | C14 | C15 | 23.6° | 27.9° |
| C5 | C13 | C14 | O2 | 146.6° | 92.2° |
| C5 | C13 | C14 | H14 | 93.6° | 151.0° |
| C16 | C6 | C17 | H6 | 116.3° | 118.5° |
| C6 | C16 | C15 | C14 | 1.0° | 2.2° |
| C6 | C16 | C15 | H16 | 180.0° | 180.0° |
| C6 | C16 | C15 | H15 | 179.1° | 176.7° |
| C16 | C6 | C17 | N1 | 175.8° | 169.7° |
| C16 | C6 | C17 | H17 | 56.3° | 54.1° |
| C6 | C17 | N1 | C8 | 64.2° | 62.3° |
| C6 | C17 | N1 | C9 | 176.3° | 177.5° |
| C17 | C6 | C16 | C15 | 161.8° | 140.8° |
| C17 | C6 | C16 | H16 | 18.2° | 39.2° |
| C6 | C17 | N1 | H17 | 120.4° | 115.2° |
| H6 | C6 | C16 | C15 | 80.7° | 100.7° |
| H6 | C6 | C16 | H16 | 99.3° | 79.3° |
| H6 | C6 | C17 | N1 | 59.5° | 51.2° |
| H6 | C6 | C17 | H17 | 60.0° | 64.4° |
| C8 | C7 | H71 | H72 | 116.6° | 121.4° |
| C7 | C8 | N1 | H81 | 125.2° | 120.5° |
| C7 | C8 | N1 | H82 | 125.3° | 120.5° |
| C7 | C8 | H81 | H82 | 116.9° | 119.1° |
| C7 | C8 | N1 | C9 | 178.6° | 176.7° |
| C7 | C8 | N1 | C17 | 55.9° | 61.5° |
| H71 | C7 | C8 | N1 | 173.6° | 59.9° |
| H71 | C7 | C8 | H81 | 48.3° | 60.6° |
| H71 | C7 | C8 | H82 | 61.1° | 179.6° |
| H72 | C7 | C8 | N1 | 76.9° | 178.8° |
| H72 | C7 | C8 | H81 | 157.8° | 60.7° |
| H72 | C7 | C8 | H82 | 48.4° | 58.3° |
| N1 | C8 | H81 | H82 | 117.0° | 119.1° |
| C8 | N1 | C9 | C17 | 123.2° | 117.1° |
| C8 | N1 | C9 | H91 | 180.0° | 44.2° |
| C8 | N1 | C9 | H92 | 54.7° | 75.7° |
| C8 | N1 | C9 | H93 | 54.7° | 164.3° |
| C8 | N1 | C17 | H17 | 175.5° | 177.5° |
| H81 | C8 | N1 | C9 | 53.4° | 62.8° |
| H81 | C8 | N1 | C17 | 69.4° | 178.0° |
| H82 | C8 | N1 | C9 | 56.1° | 56.2° |
| H82 | C8 | N1 | C17 | 178.8° | 58.9° |
| N1 | C9 | H91 | H92 | 125.3° | 120.0° |
| N1 | C9 | H91 | H93 | 125.3° | 120.0° |
| N1 | C9 | H92 | H93 | 119.3° | 120.0° |
| C9 | N1 | C17 | H17 | 55.9° | 67.4° |
| H91 | C9 | H92 | H93 | 119.3° | 120.0° |
| H91 | C9 | N1 | C17 | 56.8° | 72.8° |
| H92 | C9 | N1 | C17 | 68.5° | 167.2° |
| H93 | C9 | N1 | C17 | 177.9° | 47.2° |
| C10 | C11 | C12 | O1 | 179.7° | 180.0° |
| C10 | C11 | C12 | O3 | 178.6° | 178.6° |
| C10 | C11 | O1 | HO1 | 180.0° | 90.0° |
| H10 | C10 | C11 | C12 | 179.3° | 179.2° |
| H10 | C10 | C11 | O1 | 1.0° | 0.8° |
| C11 | C12 | O3 | C13 | 162.2° | 157.0° |
| C12 | C11 | O1 | HO1 | 0.4° | 90.0° |
| O1 | C11 | C12 | O3 | 1.1° | 1.4° |
| C12 | O3 | C13 | C14 | 97.2° | 76.4° |
| C12 | O3 | C13 | H13 | 147.8° | 159.6° |
| C14 | C13 | O3 | H13 | 115.1° | 124.1° |
| C13 | C14 | C15 | O2 | 124.6° | 118.7° |
| C13 | C14 | C15 | H14 | 115.2° | 124.0° |
| C13 | C14 | O2 | H14 | 115.6° | 117.9° |
| C13 | C14 | C15 | C16 | 34.6° | 8.6° |
| C13 | C14 | C15 | H15 | 145.3° | 170.3° |
| C13 | C14 | O2 | HO2 | 180.0° | 175.3° |
| O3 | C13 | C14 | C15 | 94.7° | 134.3° |
| O3 | C13 | C14 | O2 | 28.3° | 14.1° |
| O3 | C13 | C14 | H14 | 148.2° | 102.6° |
| H13 | C13 | C14 | C15 | 144.5° | 101.3° |
| H13 | C13 | C14 | O2 | 92.6° | 138.6° |
| H13 | C13 | C14 | H14 | 27.3° | 21.8° |
| C15 | C14 | O2 | H14 | 117.8° | 117.3° |
| C14 | C15 | C16 | H15 | 180.0° | 178.9° |
| C14 | C15 | C16 | H16 | 179.0° | 177.8° |
| C15 | C14 | O2 | HO2 | 53.3° | 59.9° |
| O2 | C14 | C15 | C16 | 159.2° | 110.2° |
| O2 | C14 | C15 | H15 | 20.7° | 71.0° |
| H14 | C14 | C15 | C16 | 80.6° | 132.5° |
| H14 | C14 | C15 | H15 | 99.4° | 46.3° |
| H14 | C14 | O2 | HO2 | 64.5° | 57.4° |
| H15 | C15 | C16 | H16 | 0.9° | 3.3° |
