IYD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C7 | sing | 1.48Å | 1.47Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | C5 | sing | 1.47Å | 1.49Å | |
| C2 | N10 | sing | 1.36Å | 1.32Å | Aromatic |
| C3 | N6 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | C9 | sing | 1.41Å | 1.44Å | Aromatic |
| N4 | C8 | sing | 1.34Å | 1.33Å | Aromatic |
| C5 | N15 | sing | 1.35Å | 1.29Å | |
| C5 | O19 | doub | 1.22Å | 1.20Å | |
| N6 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| N6 | C16 | sing | 1.37Å | 1.33Å | Aromatic |
| C7 | O20 | doub | 1.21Å | 1.21Å | |
| C7 | N18 | sing | 1.35Å | 1.35Å | |
| C8 | C13 | doub | 1.36Å | 1.35Å | Aromatic |
| C8 | C21 | sing | 1.48Å | 1.43Å | |
| C9 | C14 | doub | 1.37Å | 1.33Å | Aromatic |
| N10 | N11 | sing | 1.40Å | 1.38Å | Aromatic |
| N10 | C22 | sing | 1.47Å | 1.48Å | |
| N11 | C12 | doub | 1.31Å | 1.31Å | Aromatic |
| C14 | C17 | sing | 1.41Å | 1.43Å | Aromatic |
| C14 | N15 | sing | 1.39Å | 1.40Å | |
| C16 | C17 | doub | 1.35Å | 1.37Å | Aromatic |
| N18 | C25 | sing | 1.47Å | 1.48Å | |
| N18 | C24 | sing | 1.47Å | 1.41Å | |
| C21 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| O23 | C28 | sing | 1.43Å | 1.48Å | |
| O23 | C29 | sing | 1.43Å | 1.45Å | |
| C24 | C28 | sing | 1.53Å | 1.57Å | |
| C26 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C30 | doub | 1.38Å | 1.41Å | Aromatic |
| C30 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N15 | H13 | sing | 0.97Å | 1.00Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.08Å | 1.08Å | |
| C31 | H23 | sing | 1.08Å | 1.08Å | |
| C32 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | C2 | 129.8° | 126.4° |
| C7 | C1 | C12 | 120.9° | 126.4° |
| C1 | C7 | O20 | 116.7° | 120.0° |
| C1 | C7 | N18 | 125.1° | 120.0° |
| C2 | C1 | C12 | 109.3° | 107.2° |
| C1 | C2 | C5 | 128.2° | 126.5° |
| C1 | C2 | N10 | 105.9° | 107.0° |
| C1 | C12 | N11 | 105.6° | 108.5° |
| C1 | C12 | H12 | 127.2° | 125.8° |
| C5 | C2 | N10 | 125.7° | 126.5° |
| C2 | C5 | N15 | 117.5° | 120.0° |
| C2 | C5 | O19 | 124.9° | 120.0° |
| C2 | N10 | N11 | 108.8° | 108.2° |
| C2 | N10 | C22 | 126.6° | 125.9° |
| N6 | C3 | N4 | 107.3° | 108.3° |
| N6 | C3 | C9 | 123.2° | 119.7° |
| C3 | N6 | C13 | 109.7° | 107.2° |
| C3 | N6 | C16 | 120.6° | 120.6° |
| N4 | C3 | C9 | 129.2° | 132.0° |
| C3 | N4 | C8 | 105.9° | 109.1° |
| C3 | C9 | C14 | 116.0° | 119.2° |
| C3 | C9 | H11 | 122.0° | 120.4° |
| N4 | C8 | C13 | 113.8° | 108.3° |
| N4 | C8 | C21 | 122.3° | 125.8° |
| N15 | C5 | O19 | 117.1° | 120.0° |
| C5 | N15 | C14 | 126.0° | 120.0° |
| C5 | N15 | H13 | 117.0° | 120.0° |
| C13 | N6 | C16 | 129.0° | 132.3° |
| N6 | C13 | C8 | 102.8° | 107.1° |
| N6 | C13 | H1 | 128.6° | 126.5° |
| N6 | C16 | C17 | 116.8° | 120.7° |
| N6 | C16 | H14 | 121.6° | 119.6° |
| O20 | C7 | N18 | 118.0° | 120.0° |
| C7 | N18 | C25 | 120.5° | 120.0° |
| C7 | N18 | C24 | 121.8° | 120.0° |
| C13 | C8 | C21 | 123.3° | 125.9° |
| C8 | C13 | H1 | 128.6° | 126.4° |
| C8 | C21 | C26 | 118.4° | 120.1° |
| C8 | C21 | C27 | 119.0° | 120.1° |
| C9 | C14 | C17 | 119.0° | 119.6° |
| C9 | C14 | N15 | 125.0° | 120.2° |
| C14 | C9 | H11 | 122.0° | 120.4° |
| N11 | N10 | C22 | 124.0° | 125.9° |
| N10 | N11 | C12 | 110.0° | 109.1° |
| N10 | C22 | H3 | 109.5° | 109.5° |
| N10 | C22 | H4 | 109.5° | 109.5° |
| N10 | C22 | H5 | 109.5° | 109.5° |
| N11 | C12 | H12 | 127.2° | 125.7° |
| C17 | C14 | N15 | 116.0° | 120.2° |
| C14 | C17 | C16 | 124.1° | 120.2° |
| C14 | C17 | H2 | 117.9° | 119.9° |
| C14 | N15 | H13 | 117.0° | 120.0° |
| C16 | C17 | H2 | 118.0° | 119.8° |
| C17 | C16 | H14 | 121.6° | 119.7° |
| C25 | N18 | C24 | 117.7° | 120.0° |
| N18 | C25 | H15 | 109.5° | 109.5° |
| N18 | C25 | H16 | 109.5° | 109.5° |
| N18 | C25 | H17 | 109.5° | 109.5° |
| N18 | C24 | C28 | 95.1° | 109.5° |
| N18 | C24 | H6 | 112.9° | 109.4° |
| N18 | C24 | H7 | 112.9° | 109.5° |
| C26 | C21 | C27 | 122.3° | 119.7° |
| C21 | C26 | C31 | 120.8° | 119.9° |
| C21 | C26 | H8 | 119.6° | 120.0° |
| C21 | C27 | C30 | 114.3° | 119.9° |
| C21 | C27 | H18 | 122.8° | 120.0° |
| C28 | O23 | C29 | 114.6° | 114.0° |
| O23 | C28 | C24 | 118.2° | 109.5° |
| O23 | C28 | H9 | 107.3° | 109.5° |
| O23 | C28 | H10 | 107.3° | 109.5° |
| O23 | C29 | H19 | 109.5° | 109.4° |
| O23 | C29 | H20 | 109.5° | 109.5° |
| O23 | C29 | H21 | 109.5° | 109.4° |
| C28 | C24 | H6 | 113.0° | 109.5° |
| C28 | C24 | H7 | 112.9° | 109.5° |
| C24 | C28 | H9 | 107.3° | 109.4° |
| C24 | C28 | H10 | 107.2° | 109.5° |
| C26 | C31 | C32 | 119.7° | 120.1° |
| C31 | C26 | H8 | 119.6° | 120.1° |
| C26 | C31 | H23 | 120.2° | 119.9° |
| C27 | C30 | C32 | 124.7° | 120.1° |
| C30 | C27 | H18 | 122.9° | 120.1° |
| C27 | C30 | H22 | 117.7° | 119.9° |
| C30 | C32 | C31 | 118.1° | 120.3° |
| C32 | C30 | H22 | 117.7° | 120.0° |
| C30 | C32 | H24 | 120.9° | 119.9° |
| C32 | C31 | H23 | 120.1° | 120.0° |
| C31 | C32 | H24 | 121.0° | 119.9° |
| H3 | C22 | H4 | 109.5° | 109.5° |
| H3 | C22 | H5 | 109.5° | 109.4° |
| H4 | C22 | H5 | 109.4° | 109.5° |
| H6 | C24 | H7 | 109.5° | 109.4° |
| H9 | C28 | H10 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
| H15 | C25 | H17 | 109.5° | 109.5° |
| H16 | C25 | H17 | 109.5° | 109.5° |
| H19 | C29 | H20 | 109.5° | 109.5° |
| H19 | C29 | H21 | 109.5° | 109.5° |
| H20 | C29 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | C2 | C12 | 178.7° | 179.7° |
| C7 | C1 | C2 | C5 | 0.7° | 0.1° |
| C7 | C1 | C2 | N10 | 175.7° | 180.0° |
| C1 | C7 | O20 | N18 | 175.2° | 180.0° |
| C7 | C1 | C12 | N11 | 178.4° | 179.8° |
| C1 | C7 | N18 | C25 | 177.0° | 3.7° |
| C1 | C7 | N18 | C24 | 6.1° | 176.3° |
| C7 | C1 | C12 | H12 | 1.6° | 0.0° |
| C1 | C2 | C5 | N10 | 174.1° | 179.9° |
| C1 | C2 | C5 | N15 | 38.2° | 100.1° |
| C1 | C2 | C5 | O19 | 149.9° | 80.1° |
| C2 | C1 | C7 | O20 | 49.3° | 37.0° |
| C2 | C1 | C7 | N18 | 135.8° | 143.0° |
| C1 | C2 | N10 | N11 | 6.1° | 0.0° |
| C1 | C2 | N10 | C22 | 177.9° | 180.0° |
| C2 | C1 | C12 | N11 | 2.8° | 0.4° |
| C2 | C1 | C12 | H12 | 177.2° | 179.7° |
| C12 | C1 | C2 | C5 | 179.3° | 179.8° |
| C12 | C1 | C2 | N10 | 5.6° | 0.3° |
| C12 | C1 | C7 | O20 | 132.1° | 142.7° |
| C12 | C1 | C7 | N18 | 42.7° | 37.3° |
| C1 | C12 | N11 | N10 | 1.0° | 0.4° |
| C1 | C12 | N11 | H12 | 180.0° | 179.8° |
| C2 | C5 | N15 | O19 | 172.5° | 179.8° |
| C5 | C2 | N10 | N11 | 178.6° | 180.0° |
| C5 | C2 | N10 | C22 | 6.9° | 0.0° |
| C2 | C5 | N15 | C14 | 179.8° | 175.0° |
| C2 | C5 | N15 | H13 | 0.3° | 4.9° |
| N10 | C2 | C5 | N15 | 135.9° | 80.0° |
| N10 | C2 | C5 | O19 | 36.0° | 99.8° |
| C2 | N10 | N11 | C22 | 172.0° | 180.0° |
| C2 | N10 | N11 | C12 | 4.7° | 0.2° |
| C2 | N10 | C22 | H3 | 170.6° | 94.9° |
| C2 | N10 | C22 | H4 | 50.6° | 145.1° |
| C2 | N10 | C22 | H5 | 69.4° | 25.0° |
| N6 | C3 | N4 | C9 | 174.5° | 179.6° |
| N6 | C3 | N4 | C8 | 1.3° | 0.2° |
| C3 | N6 | C13 | C16 | 171.0° | 179.5° |
| C3 | N6 | C13 | C8 | 5.7° | 0.4° |
| N6 | C3 | C9 | C14 | 3.0° | 0.7° |
| C3 | N6 | C16 | C17 | 3.4° | 0.1° |
| C3 | N6 | C13 | H1 | 174.3° | 179.6° |
| N6 | C3 | C9 | H11 | 177.0° | 180.0° |
| C3 | N6 | C16 | H14 | 176.6° | 180.0° |
| N4 | C3 | N6 | C13 | 2.9° | 0.4° |
| N4 | C3 | N6 | C16 | 174.7° | 180.0° |
| C3 | N4 | C8 | C13 | 5.4° | 0.0° |
| C3 | N4 | C8 | C21 | 176.9° | 179.8° |
| N4 | C3 | C9 | C14 | 176.7° | 179.8° |
| N4 | C3 | C9 | H11 | 3.3° | 0.5° |
| C9 | C3 | N4 | C8 | 175.8° | 179.8° |
| C9 | C3 | N6 | C13 | 172.0° | 180.0° |
| C9 | C3 | N6 | C16 | 0.2° | 0.4° |
| C3 | C9 | C14 | H11 | 180.0° | 179.3° |
| C3 | C9 | C14 | C17 | 2.7° | 0.7° |
| C3 | C9 | C14 | N15 | 179.4° | 180.0° |
| N4 | C8 | C13 | N6 | 6.9° | 0.2° |
| N4 | C8 | C13 | C21 | 171.4° | 179.8° |
| N4 | C8 | C21 | C26 | 13.2° | 0.3° |
| N4 | C8 | C21 | C27 | 172.5° | 180.0° |
| N4 | C8 | C13 | H1 | 173.1° | 179.7° |
| C5 | N15 | C14 | C9 | 11.8° | 172.6° |
| C5 | N15 | C14 | C17 | 170.2° | 6.8° |
| C5 | N15 | C14 | H13 | 180.0° | 180.0° |
| O19 | C5 | N15 | C14 | 7.2° | 4.7° |
| O19 | C5 | N15 | H13 | 172.8° | 175.3° |
| N6 | C13 | C8 | H1 | 180.0° | 179.9° |
| N6 | C13 | C8 | C21 | 178.3° | 180.0° |
| C13 | N6 | C16 | C17 | 173.5° | 179.5° |
| C13 | N6 | C16 | H14 | 6.5° | 0.5° |
| C16 | N6 | C13 | C8 | 176.7° | 179.9° |
| N6 | C16 | C17 | C14 | 3.8° | 0.0° |
| N6 | C16 | C17 | H14 | 180.0° | 179.9° |
| C16 | N6 | C13 | H1 | 3.3° | 0.0° |
| N6 | C16 | C17 | H2 | 176.3° | 179.9° |
| O20 | C7 | N18 | C25 | 2.2° | 176.3° |
| O20 | C7 | N18 | C24 | 179.2° | 3.8° |
| C7 | N18 | C25 | C24 | 177.1° | 179.9° |
| C7 | N18 | C24 | C28 | 122.0° | 89.9° |
| C7 | N18 | C24 | H6 | 120.4° | 30.1° |
| C7 | N18 | C24 | H7 | 4.4° | 150.0° |
| C7 | N18 | C25 | H15 | 180.0° | 92.0° |
| C7 | N18 | C25 | H16 | 60.0° | 148.0° |
| C7 | N18 | C25 | H17 | 60.0° | 28.0° |
| C13 | C8 | C21 | C26 | 157.5° | 179.9° |
| C13 | C8 | C21 | C27 | 16.7° | 0.2° |
| C8 | C21 | C26 | C27 | 174.0° | 179.7° |
| C8 | C21 | C26 | C31 | 177.1° | 180.0° |
| C8 | C21 | C27 | C30 | 178.1° | 180.0° |
| C21 | C8 | C13 | H1 | 1.7° | 0.1° |
| C8 | C21 | C26 | H8 | 2.9° | 0.0° |
| C8 | C21 | C27 | H18 | 1.9° | 0.0° |
| C9 | C14 | C17 | N15 | 178.1° | 179.3° |
| C9 | C14 | C17 | C16 | 0.6° | 0.3° |
| C9 | C14 | C17 | H2 | 179.4° | 179.6° |
| C9 | C14 | N15 | H13 | 168.2° | 7.4° |
| N11 | N10 | C22 | H3 | 0.0° | 85.1° |
| N11 | N10 | C22 | H4 | 120.0° | 34.9° |
| N11 | N10 | C22 | H5 | 120.0° | 155.0° |
| N10 | N11 | C12 | H12 | 179.0° | 179.7° |
| C22 | N10 | N11 | C12 | 176.7° | 179.8° |
| N10 | C22 | H3 | H4 | 120.0° | 120.0° |
| N10 | C22 | H3 | H5 | 120.0° | 120.0° |
| N10 | C22 | H4 | H5 | 120.0° | 120.0° |
| C14 | C17 | C16 | H2 | 180.0° | 180.0° |
| C17 | C14 | C9 | H11 | 177.4° | 180.0° |
| C17 | C14 | N15 | H13 | 9.8° | 173.3° |
| C14 | C17 | C16 | H14 | 176.3° | 179.9° |
| N15 | C14 | C17 | C16 | 177.5° | 179.7° |
| N15 | C14 | C17 | H2 | 2.4° | 0.3° |
| N15 | C14 | C9 | H11 | 0.6° | 0.7° |
| C25 | N18 | C24 | C28 | 61.0° | 90.0° |
| C25 | N18 | C24 | H6 | 56.6° | 150.0° |
| C25 | N18 | C24 | H7 | 178.5° | 30.0° |
| N18 | C25 | H15 | H16 | 120.0° | 120.0° |
| N18 | C25 | H15 | H17 | 120.0° | 120.0° |
| N18 | C25 | H16 | H17 | 120.0° | 120.0° |
| N18 | C24 | C28 | O23 | 8.0° | 65.0° |
| N18 | C24 | C28 | H6 | 117.6° | 120.0° |
| N18 | C24 | C28 | H7 | 117.5° | 120.0° |
| N18 | C24 | H6 | H7 | 126.7° | 120.0° |
| N18 | C24 | C28 | H9 | 129.2° | 175.0° |
| N18 | C24 | C28 | H10 | 113.3° | 55.0° |
| C24 | N18 | C25 | H15 | 2.9° | 88.1° |
| C24 | N18 | C25 | H16 | 122.9° | 31.9° |
| C24 | N18 | C25 | H17 | 117.1° | 151.9° |
| C21 | C26 | C31 | H8 | 180.0° | 179.9° |
| C26 | C21 | C27 | C30 | 4.1° | 0.3° |
| C21 | C26 | C31 | C32 | 1.7° | 0.0° |
| C26 | C21 | C27 | H18 | 175.9° | 179.7° |
| C21 | C26 | C31 | H23 | 178.3° | 180.0° |
| C27 | C21 | C26 | C31 | 3.1° | 0.3° |
| C21 | C27 | C30 | H18 | 180.0° | 180.0° |
| C21 | C27 | C30 | C32 | 4.1° | 0.0° |
| C27 | C21 | C26 | H8 | 176.9° | 179.8° |
| C21 | C27 | C30 | H22 | 175.9° | 180.0° |
| O23 | C28 | C24 | H9 | 121.3° | 120.0° |
| O23 | C28 | C24 | H10 | 121.3° | 120.0° |
| O23 | C28 | C24 | H6 | 125.5° | 175.0° |
| O23 | C28 | C24 | H7 | 109.6° | 55.0° |
| O23 | C28 | H9 | H10 | 116.1° | 120.0° |
| C28 | O23 | C29 | H19 | 180.0° | 180.0° |
| C28 | O23 | C29 | H20 | 60.0° | 60.0° |
| C28 | O23 | C29 | H21 | 60.0° | 60.0° |
| C29 | O23 | C28 | C24 | 150.8° | 180.0° |
| C29 | O23 | C28 | H9 | 29.5° | 60.0° |
| C29 | O23 | C28 | H10 | 88.0° | 60.0° |
| O23 | C29 | H19 | H20 | 120.0° | 120.0° |
| O23 | C29 | H19 | H21 | 120.0° | 119.9° |
| O23 | C29 | H20 | H21 | 120.0° | 119.9° |
| C28 | C24 | H6 | H7 | 126.8° | 120.0° |
| C24 | C28 | H9 | H10 | 116.0° | 120.0° |
| C26 | C31 | C32 | C30 | 1.5° | 0.3° |
| C26 | C31 | C32 | H23 | 180.0° | 180.0° |
| C26 | C31 | C32 | H24 | 178.5° | 179.9° |
| C27 | C30 | C32 | H22 | 180.0° | 179.9° |
| C27 | C30 | C32 | C31 | 3.0° | 0.3° |
| C27 | C30 | C32 | H24 | 177.0° | 179.9° |
| C30 | C32 | C31 | H24 | 180.0° | 179.6° |
| C32 | C30 | C27 | H18 | 175.9° | 180.0° |
| C30 | C32 | C31 | H23 | 178.5° | 179.7° |
| C32 | C31 | C26 | H8 | 178.3° | 180.0° |
| C31 | C32 | C30 | H22 | 177.0° | 179.8° |
| H2 | C17 | C16 | H14 | 3.7° | 0.0° |
| H3 | C22 | H4 | H5 | 120.0° | 119.9° |
| H6 | C24 | C28 | H9 | 113.2° | 55.0° |
| H6 | C24 | C28 | H10 | 4.3° | 65.0° |
| H7 | C24 | C28 | H9 | 11.7° | 65.0° |
| H7 | C24 | C28 | H10 | 129.2° | 175.0° |
| H8 | C26 | C31 | H23 | 1.7° | 0.0° |
| H15 | C25 | H16 | H17 | 120.0° | 120.0° |
| H18 | C27 | C30 | H22 | 4.1° | 0.1° |
| H19 | C29 | H20 | H21 | 120.0° | 120.1° |
| H22 | C30 | C32 | H24 | 3.0° | 0.2° |
| H23 | C31 | C32 | H24 | 1.5° | 0.1° |
