IXI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | N3 | sing | 1.31Å | 1.38Å | Aromatic |
| C2 | C8 | sing | 1.51Å | 1.51Å | |
| N3 | C4 | doub | 1.33Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C29 | sing | 1.48Å | 1.54Å | |
| C5 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | doub | 1.41Å | 1.48Å | Aromatic |
| C9 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | N18 | sing | 1.40Å | 1.42Å | |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C19 | sing | 1.47Å | 1.54Å | |
| C11 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.48Å | Aromatic |
| C13 | N17 | sing | 1.35Å | 1.42Å | Aromatic |
| C14 | N15 | sing | 1.38Å | 1.40Å | Aromatic |
| N15 | C16 | sing | 1.37Å | 1.42Å | Aromatic |
| C16 | N17 | doub | 1.31Å | 1.36Å | Aromatic |
| C16 | C23 | sing | 1.48Å | 1.45Å | |
| N18 | C29 | sing | 1.35Å | 1.39Å | |
| C19 | N20 | sing | 1.35Å | 1.43Å | |
| C19 | O21 | doub | 1.22Å | 1.29Å | |
| N20 | C22 | sing | 1.47Å | 1.47Å | |
| C23 | C24 | doub | 1.40Å | 1.43Å | Aromatic |
| C23 | C28 | sing | 1.40Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | O30 | doub | 1.22Å | 1.25Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| C28 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| N15 | H17 | sing | 0.97Å | 1.00Å | |
| N18 | H19 | sing | 0.97Å | 1.00Å | |
| N20 | H20 | sing | 0.97Å | 1.00Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.6° | 119.4° |
| C1 | C2 | N3 | 119.3° | 120.9° |
| C1 | C2 | C8 | 118.4° | 119.5° |
| C2 | C1 | H14 | 120.2° | 120.3° |
| C1 | C6 | C5 | 121.3° | 118.5° |
| C1 | C6 | H1 | 119.4° | 120.8° |
| C6 | C1 | H14 | 120.2° | 120.3° |
| N3 | C2 | C8 | 122.3° | 119.5° |
| C2 | N3 | C4 | 120.6° | 121.6° |
| C2 | C8 | H5 | 109.5° | 109.5° |
| C2 | C8 | H6 | 109.5° | 109.4° |
| C2 | C8 | H7 | 109.4° | 109.5° |
| N3 | C4 | C5 | 122.4° | 120.6° |
| N3 | C4 | C29 | 121.8° | 119.8° |
| C5 | C4 | C29 | 115.7° | 119.7° |
| C4 | C5 | C6 | 116.8° | 119.0° |
| C4 | C5 | C7 | 120.2° | 120.5° |
| C4 | C29 | N18 | 112.3° | 120.0° |
| C4 | C29 | O30 | 122.8° | 120.0° |
| C6 | C5 | C7 | 123.0° | 120.4° |
| C5 | C6 | H1 | 119.3° | 120.8° |
| C5 | C7 | H2 | 109.5° | 109.4° |
| C5 | C7 | H3 | 109.5° | 109.5° |
| C5 | C7 | H4 | 109.5° | 109.4° |
| C10 | C9 | C12 | 121.0° | 120.2° |
| C10 | C9 | N18 | 119.0° | 119.9° |
| C9 | C10 | C11 | 121.1° | 120.0° |
| C9 | C10 | C19 | 122.4° | 120.0° |
| C12 | C9 | N18 | 120.0° | 119.8° |
| C9 | C12 | C13 | 116.8° | 119.9° |
| C9 | C12 | H16 | 121.6° | 120.0° |
| C9 | N18 | C29 | 132.5° | 120.0° |
| C9 | N18 | H19 | 113.7° | 120.0° |
| C11 | C10 | C19 | 116.2° | 120.0° |
| C10 | C11 | C14 | 118.0° | 119.9° |
| C10 | C11 | H15 | 121.0° | 120.1° |
| C10 | C19 | N20 | 125.1° | 120.0° |
| C10 | C19 | O21 | 116.3° | 120.0° |
| C11 | C14 | C13 | 121.5° | 120.2° |
| C11 | C14 | N15 | 130.9° | 133.7° |
| C14 | C11 | H15 | 121.0° | 120.1° |
| C12 | C13 | C14 | 121.6° | 119.8° |
| C12 | C13 | N17 | 129.7° | 133.0° |
| C13 | C12 | H16 | 121.6° | 120.1° |
| C14 | C13 | N17 | 108.6° | 107.2° |
| C13 | C14 | N15 | 107.5° | 106.1° |
| C13 | N17 | C16 | 104.2° | 109.8° |
| C14 | N15 | C16 | 104.2° | 107.0° |
| C14 | N15 | H17 | 127.9° | 126.4° |
| N15 | C16 | N17 | 115.4° | 109.8° |
| N15 | C16 | C23 | 121.5° | 125.1° |
| C16 | N15 | H17 | 127.9° | 126.5° |
| N17 | C16 | C23 | 123.0° | 125.1° |
| C16 | C23 | C24 | 115.8° | 120.1° |
| C16 | C23 | C28 | 120.3° | 120.2° |
| N18 | C29 | O30 | 124.7° | 120.0° |
| C29 | N18 | H19 | 113.7° | 120.0° |
| N20 | C19 | O21 | 117.5° | 120.0° |
| C19 | N20 | C22 | 121.3° | 120.0° |
| C19 | N20 | H20 | 119.4° | 120.0° |
| N20 | C22 | H8 | 109.5° | 109.5° |
| N20 | C22 | H9 | 109.5° | 109.4° |
| N20 | C22 | H10 | 109.5° | 109.5° |
| C22 | N20 | H20 | 119.4° | 120.0° |
| C24 | C23 | C28 | 123.8° | 119.7° |
| C23 | C24 | C25 | 120.3° | 119.8° |
| C23 | C24 | H11 | 119.8° | 120.1° |
| C23 | C28 | C27 | 114.5° | 119.9° |
| C23 | C28 | H13 | 122.8° | 120.1° |
| C24 | C25 | C26 | 116.5° | 120.2° |
| C25 | C24 | H11 | 119.9° | 120.1° |
| C24 | C25 | H21 | 121.8° | 119.9° |
| C25 | C26 | C27 | 122.9° | 120.3° |
| C25 | C26 | H12 | 118.5° | 119.9° |
| C26 | C25 | H21 | 121.8° | 119.9° |
| C26 | C27 | C28 | 121.9° | 120.1° |
| C27 | C26 | H12 | 118.5° | 119.8° |
| C26 | C27 | H22 | 119.1° | 119.9° |
| C27 | C28 | H13 | 122.7° | 120.1° |
| C28 | C27 | H22 | 119.0° | 120.0° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H4 | 109.4° | 109.4° |
| H3 | C7 | H4 | 109.4° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H8 | C22 | H10 | 109.5° | 109.5° |
| H9 | C22 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H14 | 180.0° | 179.9° |
| C1 | C2 | N3 | C8 | 179.7° | 180.0° |
| C1 | C2 | N3 | C4 | 0.8° | 0.0° |
| C2 | C1 | C6 | C5 | 1.2° | 0.0° |
| C2 | C1 | C6 | H1 | 178.8° | 180.0° |
| C1 | C2 | C8 | H5 | 179.7° | 90.1° |
| C1 | C2 | C8 | H6 | 60.3° | 150.0° |
| C1 | C2 | C8 | H7 | 59.7° | 30.0° |
| C6 | C1 | C2 | N3 | 0.7° | 0.0° |
| C6 | C1 | C2 | C8 | 179.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H1 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 179.7° | 180.0° |
| C2 | N3 | C4 | C5 | 1.9° | 0.0° |
| C2 | N3 | C4 | C29 | 177.6° | 180.0° |
| N3 | C2 | C8 | H5 | 0.0° | 90.0° |
| N3 | C2 | C8 | H6 | 120.0° | 30.0° |
| N3 | C2 | C8 | H7 | 120.0° | 150.0° |
| N3 | C2 | C1 | H14 | 179.3° | 180.0° |
| C8 | C2 | N3 | C4 | 179.5° | 180.0° |
| C2 | C8 | H5 | H6 | 120.0° | 120.0° |
| C2 | C8 | H5 | H7 | 120.0° | 120.0° |
| C2 | C8 | H6 | H7 | 120.0° | 120.0° |
| C8 | C2 | C1 | H14 | 1.0° | 0.1° |
| N3 | C4 | C5 | C29 | 175.9° | 180.0° |
| N3 | C4 | C5 | C6 | 1.4° | 0.0° |
| N3 | C4 | C5 | C7 | 178.1° | 180.0° |
| N3 | C4 | C29 | N18 | 22.4° | 5.9° |
| N3 | C4 | C29 | O30 | 162.1° | 174.2° |
| C4 | C5 | C6 | C7 | 179.5° | 180.0° |
| C5 | C4 | C29 | N18 | 153.6° | 174.1° |
| C5 | C4 | C29 | O30 | 21.9° | 5.8° |
| C4 | C5 | C6 | H1 | 179.8° | 180.0° |
| C4 | C5 | C7 | H2 | 89.7° | 82.7° |
| C4 | C5 | C7 | H3 | 150.2° | 157.3° |
| C4 | C5 | C7 | H4 | 30.3° | 37.3° |
| C29 | C4 | C5 | C6 | 177.3° | 180.0° |
| C29 | C4 | C5 | C7 | 2.2° | 0.1° |
| C4 | C29 | N18 | C9 | 177.0° | 175.2° |
| C4 | C29 | N18 | O30 | 175.3° | 179.9° |
| C4 | C29 | N18 | H19 | 3.0° | 4.8° |
| C6 | C5 | C7 | H2 | 89.7° | 97.4° |
| C6 | C5 | C7 | H3 | 30.3° | 22.7° |
| C6 | C5 | C7 | H4 | 150.3° | 142.7° |
| C5 | C6 | C1 | H14 | 178.8° | 179.9° |
| C7 | C5 | C6 | H1 | 0.3° | 0.0° |
| C5 | C7 | H2 | H3 | 120.0° | 120.0° |
| C5 | C7 | H2 | H4 | 120.0° | 119.9° |
| C5 | C7 | H3 | H4 | 120.0° | 120.0° |
| C10 | C9 | C12 | N18 | 179.5° | 180.0° |
| C9 | C10 | C11 | C19 | 172.8° | 179.7° |
| C9 | C10 | C11 | C14 | 1.8° | 0.3° |
| C10 | C9 | C12 | C13 | 0.1° | 0.0° |
| C10 | C9 | N18 | C29 | 166.3° | 142.5° |
| C9 | C10 | C19 | N20 | 169.7° | 174.9° |
| C9 | C10 | C19 | O21 | 22.8° | 5.1° |
| C9 | C10 | C11 | H15 | 178.1° | 179.7° |
| C10 | C9 | C12 | H16 | 179.9° | 180.0° |
| C10 | C9 | N18 | H19 | 13.7° | 37.5° |
| C12 | C9 | C10 | C11 | 1.1° | 0.0° |
| C12 | C9 | C10 | C19 | 173.4° | 179.7° |
| C9 | C12 | C13 | H16 | 180.0° | 180.0° |
| C9 | C12 | C13 | C14 | 0.1° | 0.2° |
| C9 | C12 | C13 | N17 | 179.3° | 179.8° |
| C12 | C9 | N18 | C29 | 14.2° | 37.6° |
| C12 | C9 | N18 | H19 | 165.8° | 142.4° |
| N18 | C9 | C10 | C11 | 178.5° | 180.0° |
| N18 | C9 | C10 | C19 | 6.1° | 0.3° |
| N18 | C9 | C12 | C13 | 179.4° | 179.9° |
| C9 | N18 | C29 | H19 | 180.0° | 180.0° |
| C9 | N18 | C29 | O30 | 7.7° | 4.7° |
| N18 | C9 | C12 | H16 | 0.5° | 0.0° |
| C10 | C11 | C14 | H15 | 180.0° | 180.0° |
| C10 | C11 | C14 | C13 | 1.7° | 0.6° |
| C10 | C11 | C14 | N15 | 179.1° | 179.8° |
| C11 | C10 | C19 | N20 | 17.6° | 4.8° |
| C11 | C10 | C19 | O21 | 149.9° | 175.2° |
| C19 | C10 | C11 | C14 | 174.6° | 180.0° |
| C10 | C19 | N20 | O21 | 167.4° | 180.0° |
| C10 | C19 | N20 | C22 | 169.4° | 180.0° |
| C19 | C10 | C11 | H15 | 5.4° | 0.0° |
| C10 | C19 | N20 | H20 | 10.6° | 0.0° |
| C11 | C14 | C13 | C12 | 0.8° | 0.6° |
| C11 | C14 | C13 | N15 | 179.4° | 179.4° |
| C11 | C14 | C13 | N17 | 179.8° | 179.4° |
| C11 | C14 | N15 | C16 | 179.0° | 179.3° |
| C11 | C14 | N15 | H17 | 1.0° | 0.7° |
| C12 | C13 | C14 | N17 | 179.5° | 180.0° |
| C12 | C13 | C14 | N15 | 179.9° | 180.0° |
| C12 | C13 | N17 | C16 | 179.7° | 179.9° |
| C13 | C14 | N15 | C16 | 0.2° | 0.0° |
| C14 | C13 | N17 | C16 | 0.9° | 0.1° |
| C13 | C14 | C11 | H15 | 178.3° | 179.4° |
| C14 | C13 | C12 | H16 | 179.9° | 179.7° |
| C13 | C14 | N15 | H17 | 179.8° | 180.0° |
| N17 | C13 | C14 | N15 | 0.4° | 0.0° |
| C13 | N17 | C16 | N15 | 1.1° | 0.1° |
| C13 | N17 | C16 | C23 | 177.6° | 180.0° |
| N17 | C13 | C12 | H16 | 0.7° | 0.3° |
| C14 | N15 | C16 | H17 | 180.0° | 180.0° |
| C14 | N15 | C16 | N17 | 0.9° | 0.0° |
| C14 | N15 | C16 | C23 | 177.9° | 179.9° |
| N15 | C14 | C11 | H15 | 0.9° | 0.2° |
| N15 | C16 | N17 | C23 | 178.7° | 179.9° |
| N15 | C16 | C23 | C24 | 163.1° | 180.0° |
| N15 | C16 | C23 | C28 | 12.8° | 0.1° |
| N17 | C16 | C23 | C24 | 15.6° | 0.1° |
| N17 | C16 | C23 | C28 | 168.6° | 180.0° |
| N17 | C16 | N15 | H17 | 179.1° | 180.0° |
| C16 | C23 | C24 | C28 | 175.7° | 179.8° |
| C16 | C23 | C24 | C25 | 179.2° | 180.0° |
| C16 | C23 | C28 | C27 | 179.8° | 179.5° |
| C16 | C23 | C24 | H11 | 0.9° | 0.4° |
| C16 | C23 | C28 | H13 | 0.1° | 0.1° |
| C23 | C16 | N15 | H17 | 2.1° | 0.0° |
| C19 | N20 | C22 | H20 | 180.0° | 179.9° |
| C19 | N20 | C22 | H8 | 180.0° | 180.0° |
| C19 | N20 | C22 | H9 | 60.0° | 60.0° |
| C19 | N20 | C22 | H10 | 60.0° | 60.0° |
| O21 | C19 | N20 | C22 | 2.0° | 0.0° |
| O21 | C19 | N20 | H20 | 178.0° | 179.9° |
| N20 | C22 | H8 | H9 | 120.0° | 120.0° |
| N20 | C22 | H8 | H10 | 120.0° | 120.0° |
| N20 | C22 | H9 | H10 | 120.0° | 120.0° |
| C23 | C24 | C25 | H11 | 180.0° | 179.6° |
| C23 | C24 | C25 | C26 | 0.7° | 0.3° |
| C24 | C23 | C28 | C27 | 4.6° | 0.4° |
| C24 | C23 | C28 | H13 | 175.4° | 180.0° |
| C23 | C24 | C25 | H21 | 179.3° | 179.7° |
| C28 | C23 | C24 | C25 | 3.5° | 0.1° |
| C23 | C28 | C27 | C26 | 3.4° | 0.7° |
| C23 | C28 | C27 | H13 | 180.0° | 179.6° |
| C28 | C23 | C24 | H11 | 176.6° | 179.7° |
| C23 | C28 | C27 | H22 | 176.6° | 179.3° |
| C24 | C25 | C26 | H21 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.4° | 0.0° |
| C24 | C25 | C26 | H12 | 179.6° | 179.4° |
| C25 | C26 | C27 | H12 | 180.0° | 179.4° |
| C25 | C26 | C27 | C28 | 1.1° | 0.5° |
| C26 | C25 | C24 | H11 | 179.3° | 179.9° |
| C25 | C26 | C27 | H22 | 178.9° | 179.5° |
| C26 | C27 | C28 | H22 | 180.0° | 180.0° |
| C26 | C27 | C28 | H13 | 176.6° | 179.7° |
| C27 | C26 | C25 | H21 | 179.6° | 180.0° |
| C28 | C27 | C26 | H12 | 178.9° | 179.9° |
| O30 | C29 | N18 | H19 | 172.3° | 175.3° |
| H1 | C6 | C1 | H14 | 1.2° | 0.1° |
| H2 | C7 | H3 | H4 | 119.9° | 120.0° |
| H5 | C8 | H6 | H7 | 120.0° | 120.0° |
| H8 | C22 | H9 | H10 | 120.0° | 120.0° |
| H8 | C22 | N20 | H20 | 0.0° | 0.0° |
| H9 | C22 | N20 | H20 | 120.0° | 120.0° |
| H10 | C22 | N20 | H20 | 120.0° | 120.0° |
| H11 | C24 | C25 | H21 | 0.7° | 0.1° |
| H12 | C26 | C25 | H21 | 0.4° | 0.5° |
| H12 | C26 | C27 | H22 | 1.1° | 0.1° |
| H13 | C28 | C27 | H22 | 3.4° | 0.3° |
