MXI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N26 | C8 | sing | 1.39Å | 1.35Å | |
| C8 | N9 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| N9 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.40Å | |
| C5 | N1 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.34Å | Aromatic |
| C2 | C22 | sing | 1.51Å | 1.51Å | |
| C2 | N3 | doub | 1.30Å | 1.34Å | Aromatic |
| C22 | C24 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C25 | sing | 1.53Å | 1.52Å | |
| C4 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
| C4 | C12 | sing | 1.48Å | 1.50Å | |
| C12 | C21 | doub | 1.38Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.28Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.47Å | Aromatic |
| C20 | C15 | doub | 1.42Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.37Å | 1.40Å | Aromatic |
| C17 | O27 | sing | 1.36Å | 1.52Å | |
| O27 | C28 | sing | 1.43Å | 1.52Å | |
| N26 | H261 | sing | 0.97Å | 1.00Å | |
| N26 | H262 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N26 | C8 | N9 | 121.0° | 119.6° |
| N26 | C8 | C7 | 119.5° | 119.6° |
| C8 | N26 | H261 | 109.5° | 120.0° |
| C8 | N26 | H262 | 109.4° | 120.0° |
| N9 | C8 | C7 | 119.5° | 120.7° |
| C8 | N9 | C10 | 120.9° | 122.0° |
| C8 | C7 | C6 | 121.1° | 118.9° |
| C8 | C7 | H7 | 119.5° | 120.5° |
| N9 | C10 | C11 | 121.1° | 121.0° |
| N9 | C10 | H10 | 119.4° | 119.5° |
| C10 | C11 | C6 | 119.7° | 119.2° |
| C11 | C10 | H10 | 119.4° | 119.5° |
| C10 | C11 | H11 | 120.1° | 120.4° |
| C11 | C6 | C7 | 117.7° | 118.2° |
| C11 | C6 | C5 | 120.5° | 120.9° |
| C6 | C11 | H11 | 120.1° | 120.5° |
| C7 | C6 | C5 | 121.8° | 120.9° |
| C6 | C7 | H7 | 119.5° | 120.6° |
| C6 | C5 | N1 | 123.6° | 126.9° |
| C6 | C5 | C4 | 128.4° | 126.9° |
| N1 | C5 | C4 | 107.4° | 106.1° |
| C5 | N1 | C2 | 105.4° | 107.4° |
| C5 | N1 | H1 | 127.3° | 126.3° |
| C5 | C4 | N3 | 107.9° | 107.4° |
| C5 | C4 | C12 | 130.0° | 126.4° |
| N1 | C2 | C22 | 125.5° | 125.2° |
| N1 | C2 | N3 | 113.6° | 109.5° |
| C2 | N1 | H1 | 127.3° | 126.3° |
| C22 | C2 | N3 | 120.9° | 125.2° |
| C2 | C22 | C24 | 110.1° | 109.5° |
| C2 | C22 | C23 | 107.8° | 109.5° |
| C2 | C22 | C25 | 109.7° | 109.5° |
| C2 | N3 | C4 | 105.7° | 109.5° |
| C24 | C22 | C23 | 111.9° | 109.5° |
| C24 | C22 | C25 | 107.5° | 109.5° |
| C22 | C24 | H241 | 109.5° | 109.5° |
| C22 | C24 | H242 | 109.5° | 109.5° |
| C22 | C24 | H243 | 109.5° | 109.5° |
| C23 | C22 | C25 | 109.8° | 109.5° |
| C22 | C23 | H231 | 109.5° | 109.5° |
| C22 | C23 | H232 | 109.5° | 109.4° |
| C22 | C23 | H233 | 109.5° | 109.5° |
| C22 | C25 | H251 | 109.5° | 109.5° |
| C22 | C25 | H252 | 109.5° | 109.5° |
| C22 | C25 | H253 | 109.5° | 109.5° |
| N3 | C4 | C12 | 121.6° | 126.3° |
| C4 | C12 | C21 | 120.0° | 119.8° |
| C4 | C12 | C13 | 119.3° | 119.7° |
| C21 | C12 | C13 | 120.8° | 120.5° |
| C12 | C21 | C20 | 119.9° | 119.5° |
| C12 | C21 | H21 | 120.1° | 120.3° |
| C12 | C13 | C14 | 123.5° | 120.9° |
| C12 | C13 | H13 | 118.3° | 119.6° |
| C21 | C20 | C15 | 117.8° | 119.5° |
| C21 | C20 | C19 | 121.0° | 121.1° |
| C20 | C21 | H21 | 120.1° | 120.2° |
| C15 | C20 | C19 | 121.2° | 119.4° |
| C20 | C15 | C14 | 118.6° | 119.6° |
| C20 | C15 | C16 | 120.0° | 119.4° |
| C20 | C19 | C18 | 119.2° | 119.7° |
| C20 | C19 | H19 | 120.4° | 120.1° |
| C14 | C15 | C16 | 121.4° | 121.0° |
| C15 | C14 | C13 | 119.4° | 120.0° |
| C15 | C14 | H14 | 120.3° | 120.0° |
| C15 | C16 | C17 | 119.5° | 119.7° |
| C15 | C16 | H16 | 120.3° | 120.2° |
| C14 | C13 | H13 | 118.2° | 119.5° |
| C13 | C14 | H14 | 120.3° | 120.0° |
| C19 | C18 | C17 | 119.8° | 120.9° |
| C18 | C19 | H19 | 120.4° | 120.2° |
| C19 | C18 | H18 | 120.1° | 119.5° |
| C18 | C17 | C16 | 120.2° | 120.9° |
| C18 | C17 | O27 | 119.1° | 119.5° |
| C17 | C18 | H18 | 120.1° | 119.6° |
| C16 | C17 | O27 | 120.7° | 119.6° |
| C17 | C16 | H16 | 120.2° | 120.2° |
| C17 | O27 | C28 | 112.3° | 117.0° |
| O27 | C28 | H281 | 109.5° | 109.5° |
| O27 | C28 | H282 | 109.5° | 109.5° |
| O27 | C28 | H283 | 109.5° | 109.5° |
| H261 | N26 | H262 | 109.4° | 120.0° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.4° |
| H231 | C23 | H232 | 109.5° | 109.4° |
| H231 | C23 | H233 | 109.4° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.4° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.4° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.5° | 109.4° |
| H282 | C28 | H283 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N26 | C8 | N9 | C7 | 179.6° | 179.7° |
| N26 | C8 | N9 | C10 | 179.7° | 180.0° |
| N26 | C8 | C7 | C6 | 179.7° | 179.8° |
| C8 | N26 | H261 | H262 | 120.0° | 179.7° |
| N26 | C8 | C7 | H7 | 0.4° | 0.0° |
| C8 | N9 | C10 | C11 | 0.2° | 0.0° |
| N9 | C8 | C7 | C6 | 0.7° | 0.5° |
| N9 | C8 | N26 | H261 | 0.0° | 0.0° |
| N9 | C8 | N26 | H262 | 120.0° | 179.7° |
| N9 | C8 | C7 | H7 | 179.3° | 179.7° |
| C8 | N9 | C10 | H10 | 179.8° | 180.0° |
| C7 | C8 | N9 | C10 | 0.7° | 0.3° |
| C8 | C7 | C6 | C11 | 0.3° | 0.5° |
| C8 | C7 | C6 | H7 | 180.0° | 179.8° |
| C8 | C7 | C6 | C5 | 179.8° | 179.7° |
| C7 | C8 | N26 | H261 | 179.6° | 179.7° |
| C7 | C8 | N26 | H262 | 59.6° | 0.5° |
| N9 | C10 | C11 | H10 | 180.0° | 180.0° |
| N9 | C10 | C11 | C6 | 0.2° | 0.0° |
| N9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C11 | C6 | H11 | 180.0° | 180.0° |
| C10 | C11 | C6 | C7 | 0.2° | 0.3° |
| C10 | C11 | C6 | C5 | 179.7° | 180.0° |
| C11 | C6 | C7 | C5 | 179.9° | 179.8° |
| C11 | C6 | C5 | N1 | 18.4° | 135.0° |
| C11 | C6 | C5 | C4 | 152.1° | 45.3° |
| C11 | C6 | C7 | H7 | 179.7° | 179.7° |
| C6 | C11 | C10 | H10 | 179.8° | 180.0° |
| C7 | C6 | C5 | N1 | 161.5° | 44.7° |
| C7 | C6 | C5 | C4 | 28.0° | 135.0° |
| C7 | C6 | C11 | H11 | 179.8° | 179.8° |
| C6 | C5 | N1 | C4 | 172.2° | 179.7° |
| C6 | C5 | N1 | C2 | 172.2° | 180.0° |
| C6 | C5 | C4 | N3 | 171.8° | 179.8° |
| C6 | C5 | C4 | C12 | 15.7° | 0.1° |
| C5 | C6 | C7 | H7 | 0.2° | 0.1° |
| C5 | C6 | C11 | H11 | 0.3° | 0.0° |
| C6 | C5 | N1 | H1 | 7.8° | 0.0° |
| C5 | N1 | C2 | H1 | 180.0° | 180.0° |
| C5 | N1 | C2 | C22 | 179.9° | 180.0° |
| C5 | N1 | C2 | N3 | 0.1° | 0.0° |
| N1 | C5 | C4 | N3 | 0.1° | 0.4° |
| N1 | C5 | C4 | C12 | 172.6° | 179.7° |
| C4 | C5 | N1 | C2 | 0.0° | 0.2° |
| C5 | C4 | N3 | C2 | 0.1° | 0.4° |
| C5 | C4 | N3 | C12 | 173.2° | 179.9° |
| C5 | C4 | C12 | C21 | 44.3° | 145.0° |
| C5 | C4 | C12 | C13 | 136.8° | 35.2° |
| C4 | C5 | N1 | H1 | 180.0° | 179.8° |
| N1 | C2 | C22 | N3 | 179.8° | 179.9° |
| N1 | C2 | C22 | C24 | 9.4° | 75.0° |
| N1 | C2 | C22 | C23 | 131.8° | 165.0° |
| N1 | C2 | C22 | C25 | 108.6° | 45.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.3° |
| C2 | C22 | C24 | C23 | 120.0° | 120.0° |
| C2 | C22 | C24 | C25 | 119.4° | 120.0° |
| C2 | C22 | C23 | C25 | 119.5° | 120.0° |
| C22 | C2 | N3 | C4 | 179.9° | 179.8° |
| C22 | C2 | N1 | H1 | 0.1° | 0.0° |
| C2 | C22 | C24 | H241 | 180.0° | 60.0° |
| C2 | C22 | C24 | H242 | 60.0° | 180.0° |
| C2 | C22 | C24 | H243 | 60.0° | 60.0° |
| C2 | C22 | C23 | H231 | 180.0° | 60.1° |
| C2 | C22 | C23 | H232 | 60.0° | 180.0° |
| C2 | C22 | C23 | H233 | 60.0° | 60.0° |
| C2 | C22 | C25 | H251 | 180.0° | 60.0° |
| C2 | C22 | C25 | H252 | 60.0° | 180.0° |
| C2 | C22 | C25 | H253 | 60.0° | 60.0° |
| N3 | C2 | C22 | C24 | 170.3° | 105.0° |
| N3 | C2 | C22 | C23 | 47.9° | 15.0° |
| N3 | C2 | C22 | C25 | 71.6° | 135.0° |
| C2 | N3 | C4 | C12 | 173.4° | 179.6° |
| N3 | C2 | N1 | H1 | 179.9° | 180.0° |
| C24 | C22 | C23 | C25 | 119.3° | 120.0° |
| C22 | C24 | H241 | H242 | 120.0° | 120.0° |
| C22 | C24 | H241 | H243 | 120.0° | 120.0° |
| C22 | C24 | H242 | H243 | 120.0° | 120.0° |
| C24 | C22 | C23 | H231 | 58.7° | 179.9° |
| C24 | C22 | C23 | H232 | 178.8° | 60.0° |
| C24 | C22 | C23 | H233 | 61.3° | 60.0° |
| C24 | C22 | C25 | H251 | 60.3° | 60.0° |
| C24 | C22 | C25 | H252 | 59.7° | 60.0° |
| C24 | C22 | C25 | H253 | 179.7° | 180.0° |
| C23 | C22 | C24 | H241 | 60.0° | 60.0° |
| C23 | C22 | C24 | H242 | 60.0° | 60.0° |
| C23 | C22 | C24 | H243 | 180.0° | 180.0° |
| C22 | C23 | H231 | H232 | 120.0° | 120.0° |
| C22 | C23 | H231 | H233 | 120.0° | 120.1° |
| C22 | C23 | H232 | H233 | 120.0° | 120.0° |
| C23 | C22 | C25 | H251 | 61.7° | 180.0° |
| C23 | C22 | C25 | H252 | 178.3° | 60.0° |
| C23 | C22 | C25 | H253 | 58.3° | 60.0° |
| C25 | C22 | C24 | H241 | 60.6° | 180.0° |
| C25 | C22 | C24 | H242 | 179.4° | 60.0° |
| C25 | C22 | C24 | H243 | 59.4° | 60.0° |
| C25 | C22 | C23 | H231 | 60.6° | 59.9° |
| C25 | C22 | C23 | H232 | 59.5° | 60.0° |
| C25 | C22 | C23 | H233 | 179.5° | 180.0° |
| C22 | C25 | H251 | H252 | 120.0° | 120.0° |
| C22 | C25 | H251 | H253 | 120.0° | 120.0° |
| C22 | C25 | H252 | H253 | 120.0° | 120.0° |
| N3 | C4 | C12 | C21 | 144.1° | 34.9° |
| N3 | C4 | C12 | C13 | 34.7° | 144.9° |
| C4 | C12 | C21 | C13 | 178.8° | 179.8° |
| C4 | C12 | C21 | C20 | 179.8° | 180.0° |
| C4 | C12 | C13 | C14 | 180.0° | 179.7° |
| C4 | C12 | C21 | H21 | 0.3° | 0.0° |
| C4 | C12 | C13 | H13 | 0.0° | 0.0° |
| C12 | C21 | C20 | H21 | 180.0° | 180.0° |
| C12 | C21 | C20 | C15 | 0.9° | 0.0° |
| C12 | C21 | C20 | C19 | 179.3° | 179.9° |
| C21 | C12 | C13 | C14 | 1.2° | 0.6° |
| C21 | C12 | C13 | H13 | 178.9° | 179.7° |
| C13 | C12 | C21 | C20 | 1.4° | 0.3° |
| C12 | C13 | C14 | C15 | 0.4° | 0.6° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C13 | C12 | C21 | H21 | 178.5° | 179.8° |
| C12 | C13 | C14 | H14 | 179.6° | 179.8° |
| C21 | C20 | C15 | C19 | 179.7° | 179.9° |
| C21 | C20 | C15 | C14 | 0.2° | 0.0° |
| C21 | C20 | C15 | C16 | 179.8° | 180.0° |
| C21 | C20 | C19 | C18 | 179.2° | 180.0° |
| C21 | C20 | C19 | H19 | 0.8° | 0.0° |
| C20 | C15 | C14 | C16 | 180.0° | 180.0° |
| C20 | C15 | C14 | C13 | 0.1° | 0.3° |
| C15 | C20 | C19 | C18 | 0.5° | 0.1° |
| C20 | C15 | C16 | C17 | 0.4° | 0.0° |
| C15 | C20 | C21 | H21 | 179.0° | 180.0° |
| C15 | C20 | C19 | H19 | 179.5° | 179.9° |
| C20 | C15 | C14 | H14 | 179.9° | 179.9° |
| C20 | C15 | C16 | H16 | 179.6° | 179.9° |
| C19 | C20 | C15 | C14 | 179.9° | 179.9° |
| C19 | C20 | C15 | C16 | 0.0° | 0.1° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.7° | 0.0° |
| C19 | C20 | C21 | H21 | 0.7° | 0.0° |
| C20 | C19 | C18 | H18 | 179.2° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 179.6° | 180.0° |
| C15 | C14 | C13 | H13 | 179.7° | 179.7° |
| C14 | C15 | C16 | H16 | 0.4° | 0.1° |
| C16 | C15 | C14 | C13 | 179.9° | 179.7° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | O27 | 179.9° | 180.0° |
| C16 | C15 | C14 | H14 | 0.1° | 0.1° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.4° | 0.0° |
| C19 | C18 | C17 | O27 | 179.5° | 180.0° |
| C18 | C17 | C16 | O27 | 180.0° | 180.0° |
| C18 | C17 | O27 | C28 | 178.4° | 0.0° |
| C17 | C18 | C19 | H19 | 179.3° | 180.0° |
| C18 | C17 | C16 | H16 | 179.8° | 180.0° |
| C16 | C17 | O27 | C28 | 1.6° | 180.0° |
| C16 | C17 | C18 | H18 | 179.6° | 180.0° |
| O27 | C17 | C16 | H16 | 0.1° | 0.1° |
| O27 | C17 | C18 | H18 | 0.5° | 0.0° |
| C17 | O27 | C28 | H281 | 180.0° | 180.0° |
| C17 | O27 | C28 | H282 | 60.0° | 60.0° |
| C17 | O27 | C28 | H283 | 60.0° | 60.0° |
| O27 | C28 | H281 | H282 | 120.0° | 120.0° |
| O27 | C28 | H281 | H283 | 120.0° | 120.0° |
| O27 | C28 | H282 | H283 | 120.0° | 120.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
| H13 | C13 | C14 | H14 | 0.3° | 0.1° |
| H19 | C19 | C18 | H18 | 0.8° | 0.0° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
