1A0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | N26 | doub | 1.31Å | 1.34Å | Aromatic |
| C27 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| N26 | C23 | sing | 1.34Å | 1.36Å | Aromatic |
| C28 | N29 | doub | 1.31Å | 1.34Å | Aromatic |
| C23 | N24 | doub | 1.34Å | 1.35Å | Aromatic |
| C23 | C22 | sing | 1.42Å | 1.48Å | Aromatic |
| N24 | C25 | sing | 1.31Å | 1.34Å | Aromatic |
| N29 | C22 | sing | 1.34Å | 1.35Å | Aromatic |
| C22 | C21 | doub | 1.41Å | 1.40Å | Aromatic |
| C25 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | S19 | sing | 1.76Å | 1.71Å | |
| N18 | C16 | sing | 1.47Å | 1.45Å | |
| S19 | C10 | sing | 1.76Å | 1.68Å | |
| C15 | C14 | sing | 1.55Å | 1.53Å | |
| C15 | C16 | sing | 1.55Å | 1.52Å | |
| C14 | N13 | sing | 1.48Å | 1.46Å | |
| C16 | C17 | sing | 1.54Å | 1.53Å | |
| C10 | N9 | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | N11 | sing | 1.32Å | 1.34Å | Aromatic |
| N9 | C8 | sing | 1.33Å | 1.35Å | Aromatic |
| N13 | C8 | sing | 1.38Å | 1.39Å | |
| N13 | C17 | sing | 1.48Å | 1.46Å | |
| N11 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | C3 | doub | 1.40Å | 1.50Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.48Å | Aromatic |
| C2 | N1 | sing | 1.37Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.46Å | 1.46Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.47Å | Aromatic |
| C4 | CL1 | sing | 1.74Å | 1.82Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| N18 | H10 | sing | 1.01Å | 1.00Å | |
| N18 | H11 | sing | 1.01Å | 1.00Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N26 | C27 | C28 | 120.8° | 120.9° |
| C27 | N26 | C23 | 120.0° | 119.8° |
| N26 | C27 | H18 | 119.6° | 119.6° |
| C27 | C28 | N29 | 121.6° | 120.5° |
| C28 | C27 | H18 | 119.6° | 119.5° |
| C27 | C28 | H19 | 119.2° | 119.7° |
| N26 | C23 | N24 | 120.5° | 120.7° |
| N26 | C23 | C22 | 119.4° | 119.3° |
| C28 | N29 | C22 | 120.3° | 119.7° |
| N29 | C28 | H19 | 119.2° | 119.7° |
| N24 | C23 | C22 | 120.1° | 120.1° |
| C23 | N24 | C25 | 119.5° | 121.7° |
| C23 | C22 | N29 | 118.0° | 119.9° |
| C23 | C22 | C21 | 119.4° | 119.0° |
| N24 | C25 | C20 | 122.8° | 121.6° |
| N24 | C25 | H17 | 118.6° | 119.2° |
| N29 | C22 | C21 | 122.6° | 121.1° |
| C22 | C21 | C20 | 117.2° | 118.0° |
| C22 | C21 | H20 | 121.3° | 121.0° |
| C25 | C20 | C21 | 121.0° | 119.6° |
| C25 | C20 | S19 | 119.1° | 120.2° |
| C20 | C25 | H17 | 118.6° | 119.2° |
| C21 | C20 | S19 | 119.9° | 120.2° |
| C20 | C21 | H20 | 121.4° | 121.0° |
| C20 | S19 | C10 | 112.5° | 100.0° |
| N18 | C16 | C15 | 108.1° | 110.4° |
| N18 | C16 | C17 | 110.2° | 110.3° |
| N18 | C16 | H9 | 111.6° | 110.3° |
| C16 | N18 | H10 | 109.5° | 111.0° |
| C16 | N18 | H11 | 109.5° | 111.0° |
| S19 | C10 | N9 | 120.2° | 118.8° |
| S19 | C10 | N11 | 116.1° | 118.7° |
| C14 | C15 | C16 | 108.5° | 102.9° |
| C15 | C14 | N13 | 101.4° | 103.2° |
| C14 | C15 | H13 | 109.7° | 110.7° |
| C14 | C15 | H14 | 109.7° | 110.8° |
| C15 | C14 | H15 | 111.4° | 110.6° |
| C15 | C14 | H16 | 111.5° | 110.7° |
| C15 | C16 | C17 | 105.8° | 105.2° |
| C15 | C16 | H9 | 110.5° | 110.3° |
| C16 | C15 | H13 | 109.7° | 110.7° |
| C16 | C15 | H14 | 109.7° | 110.7° |
| C14 | N13 | C8 | 120.6° | 111.0° |
| C14 | N13 | C17 | 115.8° | 105.8° |
| N13 | C14 | H15 | 111.4° | 110.7° |
| N13 | C14 | H16 | 111.4° | 110.7° |
| C16 | C17 | N13 | 100.9° | 107.1° |
| C16 | C17 | H7 | 111.6° | 109.9° |
| C16 | C17 | H8 | 111.6° | 110.1° |
| C17 | C16 | H9 | 110.5° | 110.3° |
| N9 | C10 | N11 | 123.7° | 122.5° |
| C10 | N9 | C8 | 122.3° | 121.0° |
| C10 | N11 | C2 | 121.7° | 120.7° |
| N9 | C8 | N13 | 116.7° | 120.8° |
| N9 | C8 | C3 | 116.6° | 118.4° |
| C8 | N13 | C17 | 122.5° | 111.0° |
| N13 | C8 | C3 | 126.4° | 120.8° |
| N13 | C17 | H7 | 111.6° | 109.9° |
| N13 | C17 | H8 | 111.6° | 109.9° |
| N11 | C2 | C3 | 117.6° | 118.6° |
| N11 | C2 | N1 | 130.7° | 134.2° |
| C8 | C3 | C2 | 118.1° | 118.8° |
| C8 | C3 | C4 | 142.5° | 134.9° |
| C3 | C2 | N1 | 111.8° | 107.2° |
| C2 | C3 | C4 | 99.4° | 106.3° |
| C2 | N1 | C5 | 112.5° | 110.0° |
| C2 | N1 | H6 | 123.7° | 125.0° |
| C3 | C4 | C5 | 111.5° | 106.8° |
| C3 | C4 | CL1 | 126.5° | 126.6° |
| N1 | C5 | C4 | 104.8° | 109.7° |
| N1 | C5 | C6 | 128.2° | 125.1° |
| C5 | N1 | H6 | 123.7° | 125.0° |
| C5 | C4 | CL1 | 121.8° | 126.6° |
| C4 | C5 | C6 | 127.0° | 125.1° |
| C5 | C6 | C7 | 110.0° | 109.5° |
| C5 | C6 | H1 | 109.3° | 109.4° |
| C5 | C6 | H2 | 109.3° | 109.5° |
| C7 | C6 | H1 | 109.3° | 109.5° |
| C7 | C6 | H2 | 109.3° | 109.5° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C6 | C7 | H5 | 109.4° | 109.5° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H7 | C17 | H8 | 109.5° | 109.9° |
| H10 | N18 | H11 | 109.5° | 110.9° |
| H13 | C15 | H14 | 109.5° | 110.8° |
| H15 | C14 | H16 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N26 | C27 | C28 | H18 | 180.0° | 179.9° |
| N26 | C27 | C28 | N29 | 0.5° | 0.0° |
| C27 | N26 | C23 | N24 | 179.8° | 180.0° |
| C27 | N26 | C23 | C22 | 0.3° | 0.0° |
| N26 | C27 | C28 | H19 | 179.5° | 180.0° |
| C28 | C27 | N26 | C23 | 0.6° | 0.0° |
| C27 | C28 | N29 | H19 | 180.0° | 180.0° |
| C27 | C28 | N29 | C22 | 0.1° | 0.0° |
| N26 | C23 | N24 | C22 | 179.9° | 180.0° |
| N26 | C23 | N24 | C25 | 179.7° | 180.0° |
| N26 | C23 | C22 | N29 | 0.0° | 0.0° |
| N26 | C23 | C22 | C21 | 179.8° | 179.7° |
| C23 | N26 | C27 | H18 | 179.4° | 180.0° |
| C28 | N29 | C22 | C23 | 0.1° | 0.1° |
| C28 | N29 | C22 | C21 | 179.9° | 179.7° |
| N29 | C28 | C27 | H18 | 179.5° | 179.9° |
| N24 | C23 | C22 | N29 | 179.9° | 180.0° |
| N24 | C23 | C22 | C21 | 0.1° | 0.3° |
| C23 | N24 | C25 | C20 | 0.4° | 0.1° |
| C23 | N24 | C25 | H17 | 179.6° | 180.0° |
| C22 | C23 | N24 | C25 | 0.2° | 0.0° |
| C23 | C22 | N29 | C21 | 179.7° | 179.7° |
| C23 | C22 | C21 | C20 | 0.3° | 0.6° |
| C23 | C22 | C21 | H20 | 179.7° | 180.0° |
| N24 | C25 | C20 | H17 | 180.0° | 179.9° |
| N24 | C25 | C20 | C21 | 0.5° | 0.2° |
| N24 | C25 | C20 | S19 | 179.1° | 179.9° |
| N29 | C22 | C21 | C20 | 180.0° | 179.7° |
| C22 | N29 | C28 | H19 | 179.9° | 179.9° |
| N29 | C22 | C21 | H20 | 0.0° | 0.3° |
| C22 | C21 | C20 | C25 | 0.5° | 0.5° |
| C22 | C21 | C20 | H20 | 180.0° | 179.4° |
| C22 | C21 | C20 | S19 | 179.0° | 179.7° |
| C25 | C20 | C21 | S19 | 178.5° | 179.8° |
| C25 | C20 | S19 | C10 | 39.5° | 93.6° |
| C25 | C20 | C21 | H20 | 179.5° | 179.9° |
| C21 | C20 | S19 | C10 | 141.9° | 86.6° |
| C21 | C20 | C25 | H17 | 179.4° | 179.7° |
| C20 | S19 | C10 | N9 | 13.4° | 174.6° |
| C20 | S19 | C10 | N11 | 168.8° | 5.3° |
| S19 | C20 | C25 | H17 | 0.9° | 0.1° |
| S19 | C20 | C21 | H20 | 1.0° | 0.3° |
| N18 | C16 | C15 | C14 | 99.4° | 97.0° |
| N18 | C16 | C15 | C17 | 118.0° | 119.0° |
| N18 | C16 | C15 | H9 | 122.4° | 122.1° |
| N18 | C16 | C17 | H9 | 123.7° | 122.1° |
| N18 | C16 | C17 | N13 | 90.5° | 120.2° |
| N18 | C16 | C17 | H7 | 150.9° | 0.9° |
| N18 | C16 | C17 | H8 | 28.1° | 120.3° |
| C16 | N18 | H10 | H11 | 120.0° | 123.9° |
| N18 | C16 | C15 | H13 | 140.7° | 21.3° |
| N18 | C16 | C15 | H14 | 20.4° | 144.6° |
| S19 | C10 | N9 | N11 | 177.7° | 179.9° |
| S19 | C10 | N9 | C8 | 175.5° | 180.0° |
| S19 | C10 | N11 | C2 | 175.9° | 179.5° |
| C14 | C15 | C16 | H13 | 119.8° | 118.3° |
| C14 | C15 | C16 | H14 | 119.8° | 118.4° |
| C15 | C14 | N13 | H15 | 118.7° | 118.4° |
| C15 | C14 | N13 | H16 | 118.7° | 118.5° |
| C14 | C15 | C16 | C17 | 18.6° | 22.0° |
| C15 | C14 | N13 | C8 | 152.0° | 159.8° |
| C15 | C14 | N13 | C17 | 16.0° | 39.2° |
| C14 | C15 | C16 | H9 | 138.2° | 140.9° |
| C14 | C15 | H13 | H14 | 120.4° | 123.3° |
| C15 | C14 | H15 | H16 | 123.8° | 123.1° |
| C16 | C15 | C14 | N13 | 2.7° | 37.4° |
| C15 | C16 | C17 | H9 | 119.6° | 118.9° |
| C15 | C16 | C17 | N13 | 26.1° | 1.2° |
| C15 | C16 | C17 | H7 | 92.5° | 118.1° |
| C15 | C16 | C17 | H8 | 144.7° | 120.6° |
| C15 | C16 | N18 | H10 | 180.0° | 64.2° |
| C15 | C16 | N18 | H11 | 60.0° | 59.7° |
| C16 | C15 | H13 | H14 | 120.5° | 123.3° |
| C16 | C15 | C14 | H15 | 116.0° | 155.9° |
| C16 | C15 | C14 | H16 | 121.4° | 81.0° |
| C14 | N13 | C17 | C16 | 27.2° | 25.3° |
| C14 | N13 | C8 | N9 | 9.0° | 60.4° |
| C14 | N13 | C8 | C17 | 167.1° | 117.4° |
| C14 | N13 | C8 | C3 | 177.3° | 119.6° |
| C14 | N13 | C17 | H7 | 91.3° | 94.0° |
| C14 | N13 | C17 | H8 | 145.8° | 144.9° |
| N13 | C14 | C15 | H13 | 117.1° | 155.7° |
| N13 | C14 | C15 | H14 | 122.6° | 80.9° |
| N13 | C14 | H15 | H16 | 123.7° | 123.1° |
| C16 | C17 | N13 | C8 | 140.5° | 145.9° |
| C16 | C17 | N13 | H7 | 118.6° | 119.3° |
| C16 | C17 | N13 | H8 | 118.6° | 119.6° |
| C16 | C17 | H7 | H8 | 124.0° | 121.4° |
| C17 | C16 | N18 | H10 | 64.8° | 180.0° |
| C17 | C16 | N18 | H11 | 175.2° | 56.1° |
| C17 | C16 | C15 | H13 | 101.2° | 140.3° |
| C17 | C16 | C15 | H14 | 138.4° | 96.4° |
| C10 | N9 | C8 | N13 | 176.1° | 179.9° |
| N9 | C10 | N11 | C2 | 1.9° | 0.6° |
| C10 | N9 | C8 | C3 | 1.8° | 0.1° |
| N11 | C10 | N9 | C8 | 2.2° | 0.1° |
| C10 | N11 | C2 | C3 | 1.3° | 1.0° |
| C10 | N11 | C2 | N1 | 179.2° | 179.7° |
| N9 | C8 | N13 | C3 | 173.7° | 180.0° |
| N9 | C8 | N13 | C17 | 158.1° | 57.0° |
| N9 | C8 | C3 | C2 | 1.2° | 0.5° |
| N9 | C8 | C3 | C4 | 179.8° | 180.0° |
| N13 | C8 | C3 | C2 | 174.9° | 179.6° |
| N13 | C8 | C3 | C4 | 6.5° | 0.0° |
| C8 | N13 | C17 | H7 | 101.0° | 26.5° |
| C8 | N13 | C17 | H8 | 21.9° | 94.5° |
| C8 | N13 | C14 | H15 | 33.3° | 81.8° |
| C8 | N13 | C14 | H16 | 89.3° | 41.3° |
| C17 | N13 | C8 | C3 | 15.6° | 123.0° |
| N13 | C17 | H7 | H8 | 124.0° | 121.1° |
| N13 | C17 | C16 | H9 | 145.8° | 117.7° |
| C17 | N13 | C14 | H15 | 134.6° | 157.6° |
| C17 | N13 | C14 | H16 | 102.7° | 79.2° |
| N11 | C2 | C3 | C8 | 1.0° | 0.9° |
| N11 | C2 | C3 | N1 | 179.6° | 179.0° |
| N11 | C2 | C3 | C4 | 179.9° | 179.5° |
| N11 | C2 | N1 | C5 | 179.6° | 179.1° |
| N11 | C2 | N1 | H6 | 0.4° | 1.0° |
| C8 | C3 | C2 | C4 | 179.2° | 179.7° |
| C8 | C3 | C2 | N1 | 179.4° | 179.9° |
| C8 | C3 | C4 | C5 | 178.4° | 180.0° |
| C8 | C3 | C4 | CL1 | 3.7° | 0.3° |
| C3 | C2 | N1 | C5 | 0.9° | 0.3° |
| C2 | C3 | C4 | C5 | 0.4° | 0.4° |
| C2 | C3 | C4 | CL1 | 175.0° | 179.9° |
| C3 | C2 | N1 | H6 | 179.1° | 179.8° |
| N1 | C2 | C3 | C4 | 0.3° | 0.4° |
| C2 | N1 | C5 | H6 | 180.0° | 179.9° |
| C2 | N1 | C5 | C4 | 1.1° | 0.0° |
| C2 | N1 | C5 | C6 | 179.9° | 180.0° |
| C3 | C4 | C5 | N1 | 0.9° | 0.2° |
| C3 | C4 | C5 | CL1 | 175.0° | 179.7° |
| C3 | C4 | C5 | C6 | 179.7° | 179.7° |
| N1 | C5 | C4 | C6 | 178.8° | 180.0° |
| N1 | C5 | C4 | CL1 | 175.9° | 179.9° |
| N1 | C5 | C6 | C7 | 37.4° | 94.9° |
| N1 | C5 | C6 | H1 | 157.4° | 25.0° |
| N1 | C5 | C6 | H2 | 82.7° | 145.0° |
| C4 | C5 | C6 | C7 | 144.1° | 85.0° |
| C4 | C5 | C6 | H1 | 24.0° | 155.0° |
| C4 | C5 | C6 | H2 | 95.9° | 35.0° |
| C4 | C5 | N1 | H6 | 178.9° | 179.9° |
| CL1 | C4 | C5 | C6 | 5.3° | 0.0° |
| C5 | C6 | C7 | H1 | 120.1° | 120.0° |
| C5 | C6 | C7 | H2 | 120.1° | 120.0° |
| C5 | C6 | H1 | H2 | 119.7° | 120.0° |
| C5 | C6 | C7 | H3 | 180.0° | 60.0° |
| C5 | C6 | C7 | H4 | 60.0° | 60.0° |
| C5 | C6 | C7 | H5 | 60.0° | 180.0° |
| C6 | C5 | N1 | H6 | 0.1° | 0.1° |
| C7 | C6 | H1 | H2 | 119.7° | 120.0° |
| C6 | C7 | H3 | H4 | 120.0° | 120.0° |
| C6 | C7 | H3 | H5 | 120.0° | 120.0° |
| C6 | C7 | H4 | H5 | 120.0° | 120.0° |
| H1 | C6 | C7 | H3 | 59.9° | 180.0° |
| H1 | C6 | C7 | H4 | 179.9° | 60.0° |
| H1 | C6 | C7 | H5 | 60.1° | 60.0° |
| H2 | C6 | C7 | H3 | 59.9° | 60.0° |
| H2 | C6 | C7 | H4 | 60.1° | NaN° |
| H2 | C6 | C7 | H5 | 179.9° | 60.0° |
| H3 | C7 | H4 | H5 | 120.0° | 120.0° |
| H7 | C17 | C16 | H9 | 27.2° | 123.0° |
| H8 | C17 | C16 | H9 | 95.6° | 1.8° |
| H9 | C16 | N18 | H10 | 58.3° | 57.9° |
| H9 | C16 | N18 | H11 | 61.7° | 178.2° |
| H9 | C16 | C15 | H13 | 18.3° | 100.8° |
| H9 | C16 | C15 | H14 | 102.0° | 22.5° |
| H13 | C15 | C14 | H15 | 124.2° | 85.8° |
| H13 | C15 | C14 | H16 | 1.6° | 37.3° |
| H14 | C15 | C14 | H15 | 3.9° | 37.5° |
| H14 | C15 | C14 | H16 | 118.8° | 160.6° |
| H18 | C27 | C28 | H19 | 0.5° | 0.1° |
