IX9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.38Å | Aromatic |
| N1 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | N21 | sing | 1.39Å | 1.37Å | |
| N3 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | O13 | sing | 1.35Å | 1.34Å | |
| C5 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | N7 | sing | 1.37Å | 1.38Å | Aromatic |
| N7 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | N9 | doub | 1.30Å | 1.30Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | O13 | sing | 1.36Å | 1.35Å | |
| C11 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C16 | doub | 1.38Å | 1.44Å | Aromatic |
| C12 | C17 | sing | 1.51Å | 1.55Å | |
| C14 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| N18 | C19 | sing | 1.39Å | 1.37Å | |
| N18 | C22 | sing | 1.47Å | 1.49Å | |
| N18 | C23 | sing | 1.47Å | 1.46Å | |
| C19 | N20 | doub | 1.32Å | 1.30Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| N20 | C27 | sing | 1.32Å | 1.33Å | Aromatic |
| N21 | C26 | sing | 1.47Å | 1.49Å | |
| N21 | C25 | sing | 1.47Å | 1.50Å | |
| C22 | C25 | sing | 1.53Å | 1.53Å | |
| C23 | C26 | sing | 1.53Å | 1.51Å | |
| C24 | C28 | doub | 1.38Å | 1.37Å | Aromatic |
| C27 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.08Å | 1.08Å | |
| N7 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.08Å | 1.08Å | |
| C29 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C4 | 118.6° | 121.1° |
| N1 | C2 | N3 | 125.3° | 122.3° |
| N1 | C2 | N21 | 116.7° | 118.8° |
| N1 | C4 | C5 | 118.8° | 118.6° |
| N1 | C4 | O13 | 121.7° | 120.7° |
| N3 | C2 | N21 | 118.0° | 118.9° |
| C2 | N3 | C6 | 117.3° | 120.5° |
| C2 | N21 | C26 | 102.7° | 111.0° |
| C2 | N21 | C25 | 108.4° | 111.0° |
| N3 | C6 | C5 | 120.0° | 119.2° |
| N3 | C6 | N7 | 135.1° | 134.8° |
| C5 | C4 | O13 | 119.2° | 120.7° |
| C4 | C5 | N9 | 132.8° | 134.6° |
| C4 | C5 | C6 | 120.1° | 118.3° |
| C4 | O13 | C11 | 118.9° | 118.0° |
| N9 | C5 | C6 | 107.2° | 107.1° |
| C5 | N9 | C8 | 109.7° | 109.5° |
| C5 | C6 | N7 | 105.0° | 106.0° |
| C6 | N7 | C8 | 107.8° | 107.5° |
| C6 | N7 | H13 | 126.1° | 126.3° |
| N7 | C8 | N9 | 110.3° | 110.0° |
| N7 | C8 | H1 | 124.8° | 125.0° |
| C8 | N7 | H13 | 126.1° | 126.2° |
| N9 | C8 | H1 | 124.8° | 125.0° |
| C11 | C10 | C12 | 115.8° | 119.9° |
| C10 | C11 | O13 | 118.7° | 120.0° |
| C10 | C11 | C15 | 125.3° | 119.9° |
| C11 | C10 | H2 | 122.1° | 120.0° |
| C10 | C12 | C16 | 119.3° | 120.0° |
| C10 | C12 | C17 | 118.4° | 120.0° |
| C12 | C10 | H2 | 122.1° | 120.0° |
| O13 | C11 | C15 | 115.8° | 120.1° |
| C11 | C15 | C14 | 120.5° | 120.0° |
| C11 | C15 | H3 | 119.7° | 120.0° |
| C16 | C12 | C17 | 122.3° | 120.0° |
| C12 | C16 | C14 | 124.6° | 120.2° |
| C12 | C16 | H16 | 117.7° | 119.9° |
| C12 | C17 | H4 | 109.5° | 109.5° |
| C12 | C17 | H5 | 109.4° | 109.5° |
| C12 | C17 | H6 | 109.5° | 109.5° |
| C16 | C14 | C15 | 114.5° | 120.0° |
| C16 | C14 | H15 | 122.8° | 120.0° |
| C14 | C16 | H16 | 117.7° | 119.9° |
| C14 | C15 | H3 | 119.7° | 120.0° |
| C15 | C14 | H15 | 122.7° | 120.0° |
| C19 | N18 | C22 | 114.1° | 111.0° |
| C19 | N18 | C23 | 113.8° | 111.0° |
| N18 | C19 | N20 | 117.9° | 119.7° |
| N18 | C19 | C24 | 120.1° | 119.7° |
| C22 | N18 | C23 | 125.9° | 110.9° |
| N18 | C22 | C25 | 111.9° | 109.4° |
| N18 | C22 | H7 | 108.9° | 109.5° |
| N18 | C22 | H8 | 108.9° | 109.5° |
| N18 | C23 | C26 | 114.3° | 109.4° |
| N18 | C23 | H17 | 108.2° | 109.5° |
| N18 | C23 | H18 | 108.2° | 109.5° |
| N20 | C19 | C24 | 121.7° | 120.6° |
| C19 | N20 | C27 | 117.9° | 121.6° |
| C19 | C24 | C28 | 121.2° | 119.1° |
| C19 | C24 | H9 | 119.4° | 120.5° |
| N20 | C27 | C29 | 124.3° | 120.8° |
| N20 | C27 | H21 | 117.9° | 119.6° |
| C26 | N21 | C25 | 124.6° | 110.9° |
| N21 | C26 | C23 | 116.8° | 109.4° |
| N21 | C26 | H10 | 107.6° | 109.5° |
| N21 | C26 | H11 | 107.6° | 109.5° |
| N21 | C25 | C22 | 118.1° | 109.4° |
| N21 | C25 | H19 | 107.3° | 109.5° |
| N21 | C25 | H20 | 107.3° | 109.5° |
| C25 | C22 | H7 | 108.8° | 109.5° |
| C25 | C22 | H8 | 108.9° | 109.5° |
| C22 | C25 | H19 | 107.3° | 109.5° |
| C22 | C25 | H20 | 107.3° | 109.5° |
| C23 | C26 | H10 | 107.6° | 109.5° |
| C23 | C26 | H11 | 107.6° | 109.5° |
| C26 | C23 | H17 | 108.3° | 109.5° |
| C26 | C23 | H18 | 108.3° | 109.5° |
| C24 | C28 | C29 | 116.7° | 118.5° |
| C28 | C24 | H9 | 119.4° | 120.4° |
| C24 | C28 | H12 | 121.7° | 120.8° |
| C27 | C29 | C28 | 118.0° | 119.3° |
| C29 | C27 | H21 | 117.9° | 119.6° |
| C27 | C29 | H22 | 121.0° | 120.3° |
| C29 | C28 | H12 | 121.7° | 120.7° |
| C28 | C29 | H22 | 121.0° | 120.3° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H4 | C17 | H6 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.5° |
| H10 | C26 | H11 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.5° | 109.5° |
| H19 | C25 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | N21 | 178.4° | 179.9° |
| N1 | C2 | N3 | C6 | 0.8° | 0.0° |
| C2 | N1 | C4 | C5 | 1.2° | 0.1° |
| C2 | N1 | C4 | O13 | 175.6° | 179.9° |
| N1 | C2 | N21 | C26 | 10.5° | 0.0° |
| N1 | C2 | N21 | C25 | 144.1° | 123.9° |
| C4 | N1 | C2 | N3 | 0.2° | 0.1° |
| C4 | N1 | C2 | N21 | 178.1° | 180.0° |
| N1 | C4 | C5 | O13 | 174.5° | 180.0° |
| N1 | C4 | C5 | N9 | 178.9° | 180.0° |
| N1 | C4 | C5 | C6 | 1.2° | 0.0° |
| N1 | C4 | O13 | C11 | 0.7° | 4.8° |
| C2 | N3 | C6 | C5 | 0.7° | 0.0° |
| C2 | N3 | C6 | N7 | 179.2° | 179.9° |
| N3 | C2 | N21 | C26 | 168.0° | 180.0° |
| N3 | C2 | N21 | C25 | 34.4° | 56.2° |
| N21 | C2 | N3 | C6 | 179.1° | 180.0° |
| C2 | N21 | C26 | C25 | 123.3° | 123.9° |
| C2 | N21 | C25 | C22 | 124.1° | 176.8° |
| C2 | N21 | C26 | C23 | 128.7° | 176.8° |
| C2 | N21 | C26 | H10 | 110.3° | 56.9° |
| C2 | N21 | C26 | H11 | 7.6° | 63.2° |
| C2 | N21 | C25 | H19 | 2.9° | 56.8° |
| C2 | N21 | C25 | H20 | 114.7° | 63.3° |
| N3 | C6 | C5 | C4 | 0.2° | 0.0° |
| N3 | C6 | C5 | N9 | 179.9° | 180.0° |
| N3 | C6 | C5 | N7 | 180.0° | 179.9° |
| N3 | C6 | N7 | C8 | 179.4° | 180.0° |
| N3 | C6 | N7 | H13 | 0.6° | 0.1° |
| C4 | C5 | N9 | C6 | 179.9° | 180.0° |
| C4 | C5 | C6 | N7 | 179.8° | 179.9° |
| C4 | C5 | N9 | C8 | 179.7° | 180.0° |
| C5 | C4 | O13 | C11 | 173.7° | 175.2° |
| O13 | C4 | C5 | N9 | 4.4° | 0.0° |
| O13 | C4 | C5 | C6 | 175.7° | 180.0° |
| C4 | O13 | C11 | C10 | 104.7° | 103.1° |
| C4 | O13 | C11 | C15 | 80.8° | 76.8° |
| N9 | C5 | C6 | N7 | 0.1° | 0.0° |
| C5 | N9 | C8 | N7 | 0.8° | 0.0° |
| C5 | N9 | C8 | H1 | 179.2° | 180.0° |
| C5 | C6 | N7 | C8 | 0.6° | 0.0° |
| C6 | C5 | N9 | C8 | 0.4° | 0.0° |
| C5 | C6 | N7 | H13 | 179.4° | 180.0° |
| C6 | N7 | C8 | H13 | 180.0° | 179.9° |
| C6 | N7 | C8 | N9 | 0.9° | 0.0° |
| C6 | N7 | C8 | H1 | 179.1° | 179.9° |
| N7 | C8 | N9 | H1 | 180.0° | 180.0° |
| N9 | C8 | N7 | H13 | 179.1° | 180.0° |
| C11 | C10 | C12 | H2 | 180.0° | 179.7° |
| C10 | C11 | O13 | C15 | 174.5° | 179.9° |
| C11 | C10 | C12 | C16 | 1.4° | 0.0° |
| C11 | C10 | C12 | C17 | 179.4° | 180.0° |
| C10 | C11 | C15 | C14 | 3.1° | 0.0° |
| C10 | C11 | C15 | H3 | 176.9° | 180.0° |
| C12 | C10 | C11 | O13 | 176.8° | 179.9° |
| C12 | C10 | C11 | C15 | 2.9° | 0.0° |
| C10 | C12 | C16 | C17 | 179.2° | 180.0° |
| C10 | C12 | C16 | C14 | 0.2° | 0.1° |
| C10 | C12 | C17 | H4 | 89.6° | 90.0° |
| C10 | C12 | C17 | H5 | 150.4° | 150.0° |
| C10 | C12 | C17 | H6 | 30.4° | 30.0° |
| C10 | C12 | C16 | H16 | 179.8° | 180.0° |
| O13 | C11 | C15 | C14 | 177.2° | 179.9° |
| O13 | C11 | C10 | H2 | 3.2° | 0.4° |
| O13 | C11 | C15 | H3 | 2.8° | 0.1° |
| C11 | C15 | C14 | C16 | 1.6° | 0.1° |
| C11 | C15 | C14 | H3 | 180.0° | 180.0° |
| C15 | C11 | C10 | H2 | 177.1° | 179.7° |
| C11 | C15 | C14 | H15 | 178.3° | 180.0° |
| C12 | C16 | C14 | H16 | 180.0° | 180.0° |
| C12 | C16 | C14 | C15 | 0.3° | 0.1° |
| C16 | C12 | C10 | H2 | 178.6° | 179.7° |
| C16 | C12 | C17 | H4 | 89.5° | 90.0° |
| C16 | C12 | C17 | H5 | 30.5° | 30.0° |
| C16 | C12 | C17 | H6 | 150.4° | 150.0° |
| C12 | C16 | C14 | H15 | 179.7° | 180.0° |
| C17 | C12 | C16 | C14 | 179.3° | 179.9° |
| C17 | C12 | C10 | H2 | 0.6° | 0.3° |
| C12 | C17 | H4 | H5 | 120.0° | 120.0° |
| C12 | C17 | H4 | H6 | 120.0° | 120.0° |
| C12 | C17 | H5 | H6 | 120.0° | 120.0° |
| C17 | C12 | C16 | H16 | 0.6° | 0.0° |
| C16 | C14 | C15 | H15 | 180.0° | 179.9° |
| C16 | C14 | C15 | H3 | 178.4° | 179.9° |
| C15 | C14 | C16 | H16 | 179.7° | 180.0° |
| C19 | N18 | C22 | C23 | 150.5° | 123.9° |
| N18 | C19 | N20 | C24 | 173.2° | 179.9° |
| N18 | C19 | N20 | C27 | 176.5° | 180.0° |
| C19 | N18 | C22 | C25 | 176.9° | 176.8° |
| C19 | N18 | C23 | C26 | 174.0° | 176.8° |
| N18 | C19 | C24 | C28 | 179.6° | 180.0° |
| C19 | N18 | C22 | H7 | 62.8° | 63.2° |
| C19 | N18 | C22 | H8 | 56.5° | 56.8° |
| N18 | C19 | C24 | H9 | 0.3° | 0.3° |
| C19 | N18 | C23 | H17 | 53.3° | 63.2° |
| C19 | N18 | C23 | H18 | 65.3° | 56.8° |
| C22 | N18 | C19 | N20 | 173.9° | 0.0° |
| C22 | N18 | C19 | C24 | 0.6° | 180.0° |
| N18 | C22 | C25 | N21 | 14.5° | 58.4° |
| N18 | C22 | C25 | H7 | 120.4° | 120.0° |
| N18 | C22 | C25 | H8 | 120.3° | 120.0° |
| C22 | N18 | C23 | C26 | 35.4° | 59.3° |
| N18 | C22 | H7 | H8 | 118.9° | 120.0° |
| C22 | N18 | C23 | H17 | 156.1° | 60.6° |
| C22 | N18 | C23 | H18 | 85.3° | 179.3° |
| N18 | C22 | C25 | H19 | 106.8° | 178.4° |
| N18 | C22 | C25 | H20 | 135.7° | 61.6° |
| C23 | N18 | C19 | N20 | 31.9° | 123.7° |
| C23 | N18 | C19 | C24 | 154.8° | 56.2° |
| N18 | C23 | C26 | N21 | 19.1° | 58.4° |
| C23 | N18 | C22 | C25 | 32.6° | 59.3° |
| N18 | C23 | C26 | H17 | 120.7° | 120.0° |
| N18 | C23 | C26 | H18 | 120.7° | 120.0° |
| C23 | N18 | C22 | H7 | 87.7° | 60.7° |
| C23 | N18 | C22 | H8 | 153.0° | 179.3° |
| N18 | C23 | C26 | H10 | 140.1° | 178.4° |
| N18 | C23 | C26 | H11 | 102.0° | 61.6° |
| N18 | C23 | H17 | H18 | 117.8° | 120.0° |
| N20 | C19 | C24 | C28 | 6.6° | 0.0° |
| C19 | N20 | C27 | C29 | 0.4° | 0.3° |
| N20 | C19 | C24 | H9 | 173.4° | 179.8° |
| C19 | N20 | C27 | H21 | 179.6° | 180.0° |
| C24 | C19 | N20 | C27 | 3.3° | 0.1° |
| C19 | C24 | C28 | H9 | 180.0° | 179.8° |
| C19 | C24 | C28 | C29 | 6.5° | 0.2° |
| C19 | C24 | C28 | H12 | 173.6° | 179.8° |
| N20 | C27 | C29 | H21 | 180.0° | 179.7° |
| N20 | C27 | C29 | C28 | 0.6° | 0.5° |
| N20 | C27 | C29 | H22 | 179.4° | 179.9° |
| C26 | N21 | C25 | C22 | 3.3° | 59.3° |
| N21 | C26 | C23 | H10 | 121.1° | 119.9° |
| N21 | C26 | C23 | H11 | 121.1° | 120.0° |
| N21 | C26 | H10 | H11 | 116.7° | 120.1° |
| N21 | C26 | C23 | H17 | 139.8° | 61.6° |
| N21 | C26 | C23 | H18 | 101.6° | 178.4° |
| C26 | N21 | C25 | H19 | 117.9° | 179.3° |
| C26 | N21 | C25 | H20 | 124.5° | 60.6° |
| N21 | C25 | C22 | H19 | 121.2° | 120.0° |
| N21 | C25 | C22 | H20 | 121.2° | 120.0° |
| C25 | N21 | C26 | C23 | 5.4° | 59.3° |
| N21 | C25 | C22 | H7 | 105.9° | 61.6° |
| N21 | C25 | C22 | H8 | 134.8° | 178.4° |
| C25 | N21 | C26 | H10 | 126.4° | 179.3° |
| C25 | N21 | C26 | H11 | 115.7° | 60.7° |
| N21 | C25 | H19 | H20 | 116.1° | 120.1° |
| C25 | C22 | H7 | H8 | 118.9° | 120.1° |
| C22 | C25 | H19 | H20 | 116.1° | 120.0° |
| C23 | C26 | H10 | H11 | 116.6° | 120.0° |
| C26 | C23 | H17 | H18 | 117.8° | 120.1° |
| C24 | C28 | C29 | C27 | 3.6° | 0.5° |
| C24 | C28 | C29 | H12 | 180.0° | 179.9° |
| C24 | C28 | C29 | H22 | 176.4° | 180.0° |
| C27 | C29 | C28 | H22 | 180.0° | 179.5° |
| C27 | C29 | C28 | H12 | 176.5° | 179.6° |
| C29 | C28 | C24 | H9 | 173.5° | 180.0° |
| C28 | C29 | C27 | H21 | 179.4° | 179.8° |
| H1 | C8 | N7 | H13 | 0.9° | 0.0° |
| H3 | C15 | C14 | H15 | 1.7° | 0.0° |
| H4 | C17 | H5 | H6 | 120.0° | 120.0° |
| H7 | C22 | C25 | H19 | 132.9° | 58.4° |
| H7 | C22 | C25 | H20 | 15.3° | 178.4° |
| H8 | C22 | C25 | H19 | 13.6° | 61.6° |
| H8 | C22 | C25 | H20 | 104.0° | 58.4° |
| H9 | C24 | C28 | H12 | 6.5° | 0.0° |
| H10 | C26 | C23 | H17 | 99.2° | 58.4° |
| H10 | C26 | C23 | H18 | 19.5° | 61.7° |
| H11 | C26 | C23 | H17 | 18.7° | 178.4° |
| H11 | C26 | C23 | H18 | 137.3° | 58.4° |
| H12 | C28 | C29 | H22 | 3.5° | 0.0° |
| H15 | C14 | C16 | H16 | 0.3° | 0.0° |
| H21 | C27 | C29 | H22 | 0.6° | 0.2° |
