IXM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.48Å | 1.50Å | |
| C1 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C13 | sing | 1.48Å | 1.52Å | |
| C2 | N24 | doub | 1.31Å | 1.30Å | |
| C3 | N4 | sing | 1.39Å | 1.36Å | |
| C3 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| N4 | C13 | sing | 1.37Å | 1.38Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C5 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C7 | C9 | sing | 1.38Å | 1.43Å | Aromatic |
| C7 | HC7 | sing | 1.08Å | 1.10Å | |
| C9 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C9 | HC9 | sing | 1.08Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.36Å | |
| C14 | C15 | sing | 1.47Å | 1.53Å | |
| C14 | C18 | sing | 1.48Å | 1.49Å | |
| C15 | N16 | sing | 1.34Å | 1.39Å | |
| C15 | O23 | doub | 1.22Å | 1.23Å | |
| N16 | C17 | sing | 1.39Å | 1.39Å | |
| N16 | H16 | sing | 0.97Å | 1.02Å | |
| C17 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.38Å | 1.43Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.43Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| N24 | O39 | sing | 1.42Å | 1.40Å | |
| O39 | H39 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 105.9° | 106.9° |
| C2 | C1 | C11 | 133.5° | 132.8° |
| C1 | C2 | C13 | 104.8° | 105.1° |
| C1 | C2 | N24 | 131.0° | 127.5° |
| C3 | C1 | C11 | 120.6° | 120.3° |
| C1 | C3 | N4 | 110.9° | 109.6° |
| C1 | C3 | C5 | 121.9° | 119.1° |
| C1 | C11 | C9 | 118.1° | 119.8° |
| C1 | C11 | H11 | 120.2° | 120.1° |
| C13 | C2 | N24 | 124.1° | 127.4° |
| C2 | C13 | N4 | 105.9° | 107.4° |
| C2 | C13 | C14 | 128.7° | 126.3° |
| C2 | N24 | O39 | 116.5° | 120.0° |
| N4 | C3 | C5 | 127.2° | 131.3° |
| C3 | N4 | C13 | 112.4° | 111.0° |
| C3 | N4 | HN4 | 111.1° | 124.5° |
| C3 | C5 | C7 | 118.4° | 120.2° |
| C3 | C5 | HC5 | 120.5° | 119.9° |
| C13 | N4 | HN4 | 111.1° | 124.4° |
| N4 | C13 | C14 | 125.4° | 126.3° |
| C7 | C5 | HC5 | 121.1° | 119.9° |
| C5 | C7 | C9 | 120.1° | 120.6° |
| C5 | C7 | HC7 | 119.5° | 119.7° |
| C9 | C7 | HC7 | 120.4° | 119.7° |
| C7 | C9 | C11 | 120.9° | 120.1° |
| C7 | C9 | HC9 | 119.4° | 120.0° |
| C11 | C9 | HC9 | 119.7° | 119.9° |
| C9 | C11 | H11 | 121.8° | 120.2° |
| C13 | C14 | C15 | 117.5° | 127.4° |
| C13 | C14 | C18 | 136.6° | 127.4° |
| C15 | C14 | C18 | 105.9° | 105.1° |
| C14 | C15 | N16 | 105.7° | 108.1° |
| C14 | C15 | O23 | 128.2° | 126.0° |
| C14 | C18 | C17 | 105.8° | 106.3° |
| C14 | C18 | C22 | 135.9° | 133.3° |
| N16 | C15 | O23 | 126.1° | 125.9° |
| C15 | N16 | C17 | 111.6° | 111.3° |
| C15 | N16 | H16 | 124.2° | 124.3° |
| C17 | N16 | H16 | 124.2° | 124.4° |
| N16 | C17 | C18 | 111.0° | 109.2° |
| N16 | C17 | C19 | 125.6° | 131.8° |
| C18 | C17 | C19 | 123.5° | 119.1° |
| C17 | C18 | C22 | 118.3° | 120.3° |
| C17 | C19 | C20 | 117.9° | 120.1° |
| C17 | C19 | H19 | 120.9° | 119.9° |
| C18 | C22 | C21 | 119.5° | 119.7° |
| C18 | C22 | H22 | 119.5° | 120.1° |
| C20 | C19 | H19 | 121.1° | 119.9° |
| C19 | C20 | C21 | 120.2° | 120.7° |
| C19 | C20 | H20 | 119.4° | 119.7° |
| C21 | C20 | H20 | 120.4° | 119.7° |
| C20 | C21 | C22 | 120.6° | 120.1° |
| C20 | C21 | H21 | 119.5° | 120.0° |
| C22 | C21 | H21 | 119.9° | 119.9° |
| C21 | C22 | H22 | 121.0° | 120.2° |
| N24 | O39 | H39 | 116.4° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C11 | 179.9° | 179.2° |
| C1 | C2 | C13 | N24 | 178.4° | 179.8° |
| C2 | C1 | C3 | N4 | 0.6° | 0.4° |
| C2 | C1 | C3 | C5 | 179.4° | 179.9° |
| C1 | C2 | C13 | N4 | 1.3° | 0.2° |
| C2 | C1 | C11 | C9 | 179.8° | 179.6° |
| C2 | C1 | C11 | H11 | 0.2° | 0.7° |
| C1 | C2 | C13 | C14 | 179.2° | 179.8° |
| C1 | C2 | N24 | O39 | 0.8° | 0.3° |
| C3 | C1 | C2 | C13 | 1.2° | 0.4° |
| C3 | C1 | C2 | N24 | 177.1° | 179.8° |
| C1 | C3 | N4 | C5 | 180.0° | 179.6° |
| C1 | C3 | N4 | C13 | 0.3° | 0.3° |
| C1 | C3 | N4 | HN4 | 125.6° | 179.8° |
| C1 | C3 | C5 | C7 | 0.5° | 0.4° |
| C1 | C3 | C5 | HC5 | 179.5° | 179.7° |
| C3 | C1 | C11 | C9 | 0.1° | 0.6° |
| C3 | C1 | C11 | H11 | 179.9° | 179.7° |
| C11 | C1 | C2 | C13 | 178.9° | 179.5° |
| C11 | C1 | C2 | N24 | 2.8° | 0.7° |
| C11 | C1 | C3 | N4 | 179.5° | 179.7° |
| C11 | C1 | C3 | C5 | 0.5° | 0.6° |
| C1 | C11 | C9 | C7 | 0.2° | 0.3° |
| C1 | C11 | C9 | H11 | 180.0° | 179.8° |
| C1 | C11 | C9 | HC9 | 179.8° | 179.8° |
| C2 | C13 | N4 | C3 | 1.1° | 0.0° |
| C2 | C13 | N4 | C14 | 179.4° | 180.0° |
| C2 | C13 | N4 | HN4 | 126.4° | 180.0° |
| C2 | C13 | C14 | C15 | 172.8° | 168.5° |
| C2 | C13 | C14 | C18 | 9.5° | 11.9° |
| C13 | C2 | N24 | O39 | 178.8° | 180.0° |
| N24 | C2 | C13 | N4 | 177.1° | 180.0° |
| N24 | C2 | C13 | C14 | 2.3° | 0.0° |
| C2 | N24 | O39 | H39 | 180.0° | 180.0° |
| C3 | N4 | C13 | HN4 | 125.3° | 180.0° |
| N4 | C3 | C5 | C7 | 179.4° | 180.0° |
| N4 | C3 | C5 | HC5 | 0.6° | 0.1° |
| C3 | N4 | C13 | C14 | 179.5° | 180.0° |
| C5 | C3 | N4 | C13 | 179.6° | 179.9° |
| C5 | C3 | N4 | HN4 | 54.4° | 0.1° |
| C3 | C5 | C7 | HC5 | 180.0° | 179.9° |
| C3 | C5 | C7 | C9 | 0.3° | 0.1° |
| C3 | C5 | C7 | HC7 | 179.7° | 180.0° |
| N4 | C13 | C14 | C15 | 7.9° | 11.5° |
| N4 | C13 | C14 | C18 | 169.8° | 168.1° |
| HN4 | N4 | C13 | C14 | 54.2° | 0.0° |
| C5 | C7 | C9 | HC7 | 180.0° | 180.0° |
| C5 | C7 | C9 | C11 | 0.1° | 0.0° |
| C5 | C7 | C9 | HC9 | 179.9° | 180.0° |
| HC5 | C5 | C7 | C9 | 179.7° | 180.0° |
| HC5 | C5 | C7 | HC7 | 0.3° | 0.1° |
| C7 | C9 | C11 | HC9 | 180.0° | 180.0° |
| C7 | C9 | C11 | H11 | 179.9° | 180.0° |
| HC7 | C7 | C9 | C11 | 179.9° | 180.0° |
| HC7 | C7 | C9 | HC9 | 0.1° | 0.1° |
| HC9 | C9 | C11 | H11 | 0.2° | 0.0° |
| C13 | C14 | C15 | C18 | 178.4° | 179.7° |
| C13 | C14 | C15 | N16 | 178.1° | 180.0° |
| C13 | C14 | C15 | O23 | 1.2° | 0.0° |
| C13 | C14 | C18 | C17 | 177.6° | 179.8° |
| C13 | C14 | C18 | C22 | 1.6° | 0.9° |
| C14 | C15 | N16 | O23 | 179.3° | 180.0° |
| C14 | C15 | N16 | C17 | 0.2° | 0.0° |
| C14 | C15 | N16 | H16 | 179.8° | 180.0° |
| C15 | C14 | C18 | C17 | 0.3° | 0.4° |
| C15 | C14 | C18 | C22 | 179.5° | 179.4° |
| C18 | C14 | C15 | N16 | 0.3° | 0.3° |
| C18 | C14 | C15 | O23 | 179.6° | 179.7° |
| C14 | C18 | C17 | N16 | 0.1° | 0.5° |
| C14 | C18 | C17 | C22 | 179.4° | 179.1° |
| C14 | C18 | C17 | C19 | 179.3° | 179.8° |
| C14 | C18 | C22 | C21 | 178.9° | 179.5° |
| C14 | C18 | C22 | H22 | 1.1° | 0.8° |
| C15 | N16 | C17 | H16 | 180.0° | 180.0° |
| C15 | N16 | C17 | C18 | 0.1° | 0.3° |
| C15 | N16 | C17 | C19 | 179.5° | 180.0° |
| O23 | C15 | N16 | C17 | 179.5° | 180.0° |
| O23 | C15 | N16 | H16 | 0.4° | 0.0° |
| N16 | C17 | C18 | C19 | 179.5° | 179.7° |
| N16 | C17 | C18 | C22 | 179.5° | 179.6° |
| N16 | C17 | C19 | C20 | 179.2° | 180.0° |
| N16 | C17 | C19 | H19 | 0.8° | 0.1° |
| H16 | N16 | C17 | C18 | 179.9° | 179.7° |
| H16 | N16 | C17 | C19 | 0.5° | 0.1° |
| C18 | C17 | C19 | C20 | 0.2° | 0.4° |
| C18 | C17 | C19 | H19 | 179.8° | 179.7° |
| C17 | C18 | C22 | C21 | 0.3° | 0.7° |
| C17 | C18 | C22 | H22 | 179.7° | 179.7° |
| C19 | C17 | C18 | C22 | 0.1° | 0.7° |
| C17 | C19 | C20 | H19 | 180.0° | 180.0° |
| C17 | C19 | C20 | C21 | 0.2° | 0.0° |
| C17 | C19 | C20 | H20 | 179.7° | 180.0° |
| C18 | C22 | C21 | C20 | 0.2° | 0.3° |
| C18 | C22 | C21 | H22 | 180.0° | 179.7° |
| C18 | C22 | C21 | H21 | 179.8° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| H19 | C19 | C20 | C21 | 179.8° | 180.0° |
| H19 | C19 | C20 | H20 | 0.2° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | H22 | 179.8° | 180.0° |
| H20 | C20 | C21 | C22 | 179.9° | 180.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
| H21 | C21 | C22 | H22 | 0.2° | 0.0° |
