LMM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F28 | C25 | sing | 1.35Å | 1.36Å | |
| C25 | C26 | sing | 1.39Å | 1.44Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | N27 | doub | 1.32Å | 1.34Å | Aromatic |
| N27 | C22 | sing | 1.32Å | 1.34Å | Aromatic |
| C22 | N23 | doub | 1.32Å | 1.35Å | Aromatic |
| C22 | C19 | sing | 1.51Å | 1.55Å | |
| N23 | C24 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | N18 | sing | 1.47Å | 1.47Å | |
| N18 | C8 | sing | 1.39Å | 1.35Å | |
| C8 | N7 | sing | 1.32Å | 1.35Å | Aromatic |
| C8 | N9 | doub | 1.33Å | 1.35Å | Aromatic |
| N7 | C6 | doub | 1.35Å | 1.35Å | Aromatic |
| C6 | C2 | sing | 1.40Å | 1.49Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.32Å | 1.37Å | Aromatic |
| N9 | C10 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| C10 | N11 | sing | 1.39Å | 1.40Å | |
| C5 | S4 | sing | 1.76Å | 1.73Å | Aromatic |
| S4 | C3 | sing | 1.76Å | 1.72Å | Aromatic |
| N11 | C12 | sing | 1.41Å | 1.39Å | |
| C12 | N16 | sing | 1.34Å | 1.36Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.36Å | Aromatic |
| N16 | C15 | doub | 1.31Å | 1.32Å | Aromatic |
| C15 | N14 | sing | 1.35Å | 1.43Å | Aromatic |
| N14 | C17 | sing | 1.47Å | 1.47Å | |
| N14 | C13 | sing | 1.37Å | 1.36Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F28 | C25 | C26 | 121.1° | 120.8° |
| F28 | C25 | C24 | 120.4° | 120.8° |
| C26 | C25 | C24 | 118.5° | 118.3° |
| C25 | C26 | N27 | 120.4° | 119.1° |
| C25 | C26 | H26 | 119.8° | 120.5° |
| C25 | C24 | N23 | 120.8° | 119.1° |
| C25 | C24 | H24 | 119.6° | 120.5° |
| C26 | N27 | C22 | 115.5° | 120.9° |
| N27 | C26 | H26 | 119.8° | 120.5° |
| N27 | C22 | N23 | 128.9° | 121.8° |
| N27 | C22 | C19 | 114.5° | 119.1° |
| N23 | C22 | C19 | 116.6° | 119.1° |
| C22 | N23 | C24 | 115.8° | 120.8° |
| C22 | C19 | C21 | 107.6° | 109.5° |
| C22 | C19 | N18 | 112.6° | 109.5° |
| C22 | C19 | H19 | 108.7° | 109.5° |
| N23 | C24 | H24 | 119.6° | 120.4° |
| C21 | C19 | N18 | 109.1° | 109.4° |
| C21 | C19 | H19 | 109.0° | 109.4° |
| C19 | C21 | H211 | 109.5° | 109.5° |
| C19 | C21 | H212 | 109.5° | 109.5° |
| C19 | C21 | H213 | 109.5° | 109.5° |
| C19 | N18 | C8 | 128.3° | 120.0° |
| N18 | C19 | H19 | 109.8° | 109.5° |
| C19 | N18 | H18 | 104.6° | 120.0° |
| N18 | C8 | N7 | 116.3° | 118.8° |
| N18 | C8 | N9 | 117.3° | 118.8° |
| C8 | N18 | H18 | 104.6° | 120.0° |
| N7 | C8 | N9 | 126.3° | 122.4° |
| C8 | N7 | C6 | 115.5° | 121.1° |
| C8 | N9 | C10 | 116.9° | 120.7° |
| N7 | C6 | C2 | 126.0° | 129.6° |
| N7 | C6 | C5 | 124.1° | 117.9° |
| C2 | C6 | C5 | 109.9° | 112.5° |
| C6 | C2 | C1 | 125.9° | 122.1° |
| C6 | C2 | C3 | 111.4° | 115.8° |
| C6 | C5 | C10 | 115.0° | 118.9° |
| C6 | C5 | S4 | 113.1° | 109.5° |
| C1 | C2 | C3 | 122.7° | 122.1° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.4° |
| C2 | C3 | S4 | 114.1° | 110.8° |
| C2 | C3 | H3 | 122.9° | 124.6° |
| N9 | C10 | C5 | 122.2° | 119.0° |
| N9 | C10 | N11 | 119.7° | 120.5° |
| C5 | C10 | N11 | 118.0° | 120.4° |
| C10 | C5 | S4 | 132.0° | 131.6° |
| C10 | N11 | C12 | 123.6° | 120.0° |
| C10 | N11 | H11 | 118.2° | 120.0° |
| C5 | S4 | C3 | 91.4° | 91.5° |
| S4 | C3 | H3 | 122.9° | 124.6° |
| N11 | C12 | N16 | 118.0° | 126.0° |
| N11 | C12 | C13 | 130.1° | 126.0° |
| C12 | N11 | H11 | 118.2° | 120.0° |
| N16 | C12 | C13 | 111.8° | 108.0° |
| C12 | N16 | C15 | 106.6° | 109.3° |
| C12 | C13 | N14 | 105.5° | 106.7° |
| C12 | C13 | H13 | 127.3° | 126.7° |
| N16 | C15 | N14 | 108.9° | 108.8° |
| N16 | C15 | H15 | 125.6° | 125.6° |
| C15 | N14 | C17 | 127.0° | 126.4° |
| C15 | N14 | C13 | 107.3° | 107.2° |
| N14 | C15 | H15 | 125.6° | 125.6° |
| C17 | N14 | C13 | 125.7° | 126.4° |
| N14 | C17 | H171 | 109.5° | 109.5° |
| N14 | C17 | H172 | 109.5° | 109.5° |
| N14 | C17 | H173 | 109.5° | 109.4° |
| N14 | C13 | H13 | 127.3° | 126.6° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H211 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H11C | C1 | H12C | 109.4° | 109.4° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H171 | C17 | H173 | 109.4° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F28 | C25 | C26 | C24 | 179.5° | 179.7° |
| F28 | C25 | C26 | N27 | 179.1° | 180.0° |
| F28 | C25 | C24 | N23 | 179.7° | 179.7° |
| F28 | C25 | C26 | H26 | 0.8° | 0.0° |
| F28 | C25 | C24 | H24 | 0.3° | 0.0° |
| C25 | C26 | N27 | H26 | 180.0° | 180.0° |
| C25 | C26 | N27 | C22 | 0.2° | 0.0° |
| C26 | C25 | C24 | N23 | 0.2° | 0.5° |
| C26 | C25 | C24 | H24 | 179.8° | 179.7° |
| C24 | C25 | C26 | N27 | 0.4° | 0.2° |
| C25 | C24 | N23 | C22 | 0.8° | 0.6° |
| C25 | C24 | N23 | H24 | 180.0° | 179.8° |
| C24 | C25 | C26 | H26 | 179.7° | 179.8° |
| C26 | N27 | C22 | N23 | 0.6° | 0.0° |
| C26 | N27 | C22 | C19 | 178.2° | 180.0° |
| N27 | C22 | N23 | C19 | 178.8° | 180.0° |
| N27 | C22 | N23 | C24 | 1.1° | 0.3° |
| N27 | C22 | C19 | C21 | 104.2° | 105.0° |
| N27 | C22 | C19 | N18 | 135.6° | 135.0° |
| C22 | N27 | C26 | H26 | 179.9° | 180.0° |
| N27 | C22 | C19 | H19 | 13.7° | 15.0° |
| N23 | C22 | C19 | C21 | 76.8° | 75.0° |
| N23 | C22 | C19 | N18 | 43.4° | 45.0° |
| C22 | N23 | C24 | H24 | 179.2° | 179.7° |
| N23 | C22 | C19 | H19 | 165.3° | 165.0° |
| C19 | C22 | N23 | C24 | 177.7° | 179.7° |
| C22 | C19 | C21 | N18 | 122.4° | 120.0° |
| C22 | C19 | C21 | H19 | 117.7° | 120.0° |
| C22 | C19 | N18 | H19 | 121.3° | 120.1° |
| C22 | C19 | N18 | C8 | 70.3° | 155.0° |
| C22 | C19 | C21 | H211 | 180.0° | 60.0° |
| C22 | C19 | C21 | H212 | 60.0° | 60.0° |
| C22 | C19 | C21 | H213 | 60.0° | 180.0° |
| C22 | C19 | N18 | H18 | 52.2° | 24.9° |
| C21 | C19 | N18 | H19 | 119.4° | 119.9° |
| C21 | C19 | N18 | C8 | 170.3° | 85.0° |
| C19 | C21 | H211 | H212 | 120.0° | 120.0° |
| C19 | C21 | H211 | H213 | 120.0° | 120.0° |
| C19 | C21 | H212 | H213 | 120.0° | 120.0° |
| C21 | C19 | N18 | H18 | 67.2° | 95.1° |
| C19 | N18 | C8 | H18 | 122.5° | 179.9° |
| C19 | N18 | C8 | N7 | 178.5° | 180.0° |
| C19 | N18 | C8 | N9 | 2.8° | 0.3° |
| N18 | C19 | C21 | H211 | 57.6° | 60.1° |
| N18 | C19 | C21 | H212 | 62.5° | 180.0° |
| N18 | C19 | C21 | H213 | 177.5° | 60.0° |
| N18 | C8 | N7 | N9 | 175.3° | 179.7° |
| N18 | C8 | N7 | C6 | 174.1° | 180.0° |
| N18 | C8 | N9 | C10 | 172.8° | 180.0° |
| C8 | N18 | C19 | H19 | 51.0° | 34.9° |
| C8 | N7 | C6 | C2 | 178.4° | 180.0° |
| C8 | N7 | C6 | C5 | 0.4° | 0.0° |
| N7 | C8 | N9 | C10 | 2.5° | 0.3° |
| N7 | C8 | N18 | H18 | 59.0° | 0.1° |
| N9 | C8 | N7 | C6 | 1.3° | 0.3° |
| C8 | N9 | C10 | C5 | 2.8° | 0.0° |
| C8 | N9 | C10 | N11 | 173.7° | 179.9° |
| N9 | C8 | N18 | H18 | 125.3° | 179.8° |
| N7 | C6 | C2 | C5 | 179.0° | 180.0° |
| N7 | C6 | C2 | C1 | 1.2° | 0.0° |
| N7 | C6 | C2 | C3 | 179.3° | 179.9° |
| N7 | C6 | C5 | C10 | 0.9° | 0.3° |
| N7 | C6 | C5 | S4 | 180.0° | 180.0° |
| C6 | C2 | C1 | C3 | 179.5° | 179.9° |
| C2 | C6 | C5 | C10 | 178.1° | 179.7° |
| C2 | C6 | C5 | S4 | 1.0° | 0.0° |
| C6 | C2 | C3 | S4 | 0.5° | 0.0° |
| C6 | C2 | C1 | H11C | 90.3° | 90.0° |
| C6 | C2 | C1 | H12C | 149.7° | 150.0° |
| C6 | C2 | C1 | H13C | 29.7° | 29.9° |
| C6 | C2 | C3 | H3 | 179.4° | 180.0° |
| C5 | C6 | C2 | C1 | 179.8° | 180.0° |
| C5 | C6 | C2 | C3 | 0.3° | 0.0° |
| C6 | C5 | C10 | N9 | 2.1° | 0.3° |
| C6 | C5 | C10 | S4 | 179.0° | 179.6° |
| C6 | C5 | C10 | N11 | 174.5° | 179.8° |
| C6 | C5 | S4 | C3 | 1.1° | 0.0° |
| C1 | C2 | C3 | S4 | 179.0° | 180.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 119.9° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 1.0° | 0.1° |
| C2 | C3 | S4 | C5 | 1.0° | 0.0° |
| C2 | C3 | S4 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | H11C | 90.2° | 90.0° |
| C3 | C2 | C1 | H12C | 29.7° | 30.0° |
| C3 | C2 | C1 | H13C | 149.7° | 150.1° |
| N9 | C10 | C5 | N11 | 176.6° | 179.9° |
| N9 | C10 | C5 | S4 | 178.9° | 179.9° |
| N9 | C10 | N11 | C12 | 2.6° | 0.0° |
| N9 | C10 | N11 | H11 | 177.4° | 180.0° |
| C10 | C5 | S4 | C3 | 177.8° | 179.6° |
| C5 | C10 | N11 | C12 | 179.3° | 179.9° |
| C5 | C10 | N11 | H11 | 0.7° | 0.1° |
| N11 | C10 | C5 | S4 | 4.4° | 0.2° |
| C10 | N11 | C12 | H11 | 180.0° | 180.0° |
| C10 | N11 | C12 | N16 | 170.6° | 179.9° |
| C10 | N11 | C12 | C13 | 5.9° | 0.3° |
| C5 | S4 | C3 | H3 | 179.0° | 180.0° |
| N11 | C12 | N16 | C13 | 177.1° | 179.6° |
| N11 | C12 | N16 | C15 | 177.6° | 180.0° |
| N11 | C12 | C13 | N14 | 177.1° | 179.8° |
| N11 | C12 | C13 | H13 | 2.9° | 0.1° |
| C12 | N16 | C15 | N14 | 0.3° | 0.1° |
| N16 | C12 | C13 | N14 | 0.4° | 0.5° |
| N16 | C12 | N11 | H11 | 9.4° | 0.1° |
| N16 | C12 | C13 | H13 | 179.6° | 179.7° |
| C12 | N16 | C15 | H15 | 179.7° | 180.0° |
| C13 | C12 | N16 | C15 | 0.4° | 0.4° |
| C12 | C13 | N14 | C15 | 0.1° | 0.5° |
| C12 | C13 | N14 | C17 | 178.1° | 179.8° |
| C12 | C13 | N14 | H13 | 180.0° | 179.7° |
| C13 | C12 | N11 | H11 | 174.1° | 179.6° |
| N16 | C15 | N14 | H15 | 180.0° | 180.0° |
| N16 | C15 | N14 | C17 | 177.8° | 179.9° |
| N16 | C15 | N14 | C13 | 0.1° | 0.2° |
| C15 | N14 | C17 | C13 | 177.6° | 179.6° |
| C15 | N14 | C13 | H13 | 179.9° | 179.8° |
| C15 | N14 | C17 | H171 | 180.0° | 90.0° |
| C15 | N14 | C17 | H172 | 60.0° | 150.0° |
| C15 | N14 | C17 | H173 | 60.0° | 30.0° |
| C17 | N14 | C13 | H13 | 1.9° | 0.1° |
| C17 | N14 | C15 | H15 | 2.2° | 0.0° |
| N14 | C17 | H171 | H172 | 120.0° | 120.0° |
| N14 | C17 | H171 | H173 | 120.0° | 120.0° |
| N14 | C17 | H172 | H173 | 120.0° | 120.0° |
| C13 | N14 | C15 | H15 | 179.9° | 179.7° |
| C13 | N14 | C17 | H171 | 2.4° | 89.7° |
| C13 | N14 | C17 | H172 | 117.6° | 30.4° |
| C13 | N14 | C17 | H173 | 122.4° | 150.3° |
| H19 | C19 | C21 | H211 | 62.3° | 180.0° |
| H19 | C19 | C21 | H212 | 177.7° | 60.0° |
| H19 | C19 | C21 | H213 | 57.7° | 60.0° |
| H19 | C19 | N18 | H18 | 173.5° | 145.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
