JPF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C4 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | N21 | sing | 1.39Å | 1.36Å | |
| N3 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | S16 | sing | 1.76Å | 1.77Å | |
| C5 | N9 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C6 | N7 | sing | 1.37Å | 1.41Å | Aromatic |
| N7 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | N9 | doub | 1.30Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | C14 | sing | 1.51Å | 1.52Å | |
| C12 | C15 | doub | 1.39Å | 1.45Å | Aromatic |
| C12 | S16 | sing | 1.76Å | 1.74Å | |
| C13 | C17 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N18 | C19 | sing | 1.39Å | 1.39Å | |
| N18 | C22 | sing | 1.47Å | 1.50Å | |
| N18 | C23 | sing | 1.47Å | 1.49Å | |
| C19 | N20 | doub | 1.32Å | 1.32Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.42Å | Aromatic |
| N20 | C27 | sing | 1.32Å | 1.34Å | Aromatic |
| N21 | C26 | sing | 1.47Å | 1.48Å | |
| N21 | C25 | sing | 1.47Å | 1.51Å | |
| C22 | C25 | sing | 1.53Å | 1.54Å | |
| C23 | C26 | sing | 1.53Å | 1.52Å | |
| C24 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.08Å | 1.08Å | |
| N7 | H12 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| 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 | 117.5° | 121.1° |
| N1 | C2 | N3 | 125.4° | 122.3° |
| N1 | C2 | N21 | 118.4° | 118.9° |
| N1 | C4 | C5 | 119.8° | 118.6° |
| N1 | C4 | S16 | 118.1° | 120.7° |
| N3 | C2 | N21 | 116.2° | 118.9° |
| C2 | N3 | C6 | 120.3° | 120.6° |
| C2 | N21 | C26 | 109.0° | 111.0° |
| C2 | N21 | C25 | 114.1° | 111.0° |
| N3 | C6 | C5 | 117.5° | 119.2° |
| N3 | C6 | N7 | 134.6° | 134.8° |
| C5 | C4 | S16 | 121.9° | 120.7° |
| C4 | C5 | N9 | 135.1° | 134.5° |
| C4 | C5 | C6 | 119.5° | 118.3° |
| C4 | S16 | C12 | 104.8° | 100.0° |
| N9 | C5 | C6 | 105.4° | 107.2° |
| C5 | N9 | C8 | 110.9° | 109.4° |
| C5 | C6 | N7 | 108.0° | 106.0° |
| C6 | N7 | C8 | 106.0° | 107.4° |
| C6 | N7 | H12 | 127.0° | 126.3° |
| N7 | C8 | N9 | 109.7° | 110.0° |
| N7 | C8 | H1 | 125.2° | 125.0° |
| C8 | N7 | H12 | 127.0° | 126.2° |
| N9 | C8 | H1 | 125.2° | 125.0° |
| C11 | C10 | C12 | 116.4° | 119.9° |
| C10 | C11 | C13 | 120.7° | 120.0° |
| C10 | C11 | C14 | 117.1° | 120.0° |
| C11 | C10 | H2 | 121.8° | 120.0° |
| C10 | C12 | C15 | 124.5° | 119.9° |
| C10 | C12 | S16 | 116.1° | 120.0° |
| C12 | C10 | H2 | 121.8° | 120.1° |
| C13 | C11 | C14 | 122.1° | 120.0° |
| C11 | C13 | C17 | 123.3° | 120.1° |
| C11 | C13 | H3 | 118.4° | 119.8° |
| C11 | C14 | H14 | 109.5° | 109.5° |
| C11 | C14 | H15 | 109.5° | 109.5° |
| C11 | C14 | H16 | 109.5° | 109.5° |
| C15 | C12 | S16 | 119.2° | 120.1° |
| C12 | C15 | C17 | 119.0° | 119.9° |
| C12 | C15 | H4 | 120.5° | 120.0° |
| C13 | C17 | C15 | 116.0° | 120.1° |
| C17 | C13 | H3 | 118.4° | 120.0° |
| C13 | C17 | H5 | 122.0° | 119.9° |
| C17 | C15 | H4 | 120.5° | 120.1° |
| C15 | C17 | H5 | 122.0° | 119.9° |
| C19 | N18 | C22 | 111.6° | 111.0° |
| C19 | N18 | C23 | 110.5° | 111.0° |
| N18 | C19 | N20 | 120.6° | 119.7° |
| N18 | C19 | C24 | 118.7° | 119.7° |
| C22 | N18 | C23 | 117.2° | 110.9° |
| N18 | C22 | C25 | 101.7° | 109.3° |
| N18 | C22 | H6 | 111.4° | 109.5° |
| N18 | C22 | H7 | 111.4° | 109.5° |
| N18 | C23 | C26 | 107.8° | 109.3° |
| N18 | C23 | H17 | 109.9° | 109.5° |
| N18 | C23 | H18 | 109.9° | 109.5° |
| N20 | C19 | C24 | 120.6° | 120.6° |
| C19 | N20 | C27 | 119.8° | 121.6° |
| C19 | C24 | C28 | 119.7° | 119.1° |
| C19 | C24 | H8 | 120.1° | 120.4° |
| N20 | C27 | C29 | 123.7° | 120.9° |
| N20 | C27 | H21 | 118.2° | 119.6° |
| C26 | N21 | C25 | 122.6° | 110.9° |
| N21 | C26 | C23 | 108.8° | 109.4° |
| N21 | C26 | H9 | 109.6° | 109.5° |
| N21 | C26 | H10 | 109.6° | 109.5° |
| N21 | C25 | C22 | 113.7° | 109.4° |
| N21 | C25 | H19 | 108.4° | 109.5° |
| N21 | C25 | H20 | 108.4° | 109.5° |
| C25 | C22 | H6 | 111.4° | 109.5° |
| C25 | C22 | H7 | 111.4° | 109.5° |
| C22 | C25 | H19 | 108.4° | 109.5° |
| C22 | C25 | H20 | 108.4° | 109.5° |
| C23 | C26 | H9 | 109.6° | 109.5° |
| C23 | C26 | H10 | 109.6° | 109.5° |
| C26 | C23 | H17 | 109.9° | 109.5° |
| C26 | C23 | H18 | 109.9° | 109.5° |
| C24 | C28 | C29 | 117.8° | 118.5° |
| C28 | C24 | H8 | 120.1° | 120.5° |
| C24 | C28 | H11 | 121.1° | 120.7° |
| C27 | C29 | C28 | 118.2° | 119.3° |
| C29 | C27 | H21 | 118.2° | 119.5° |
| C27 | C29 | H22 | 120.9° | 120.3° |
| C29 | C28 | H11 | 121.0° | 120.8° |
| C28 | C29 | H22 | 120.9° | 120.3° |
| H6 | C22 | H7 | 109.4° | 109.5° |
| H9 | C26 | H10 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.4° | 109.5° |
| H17 | C23 | H18 | 109.5° | 109.6° |
| 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° | 180.0° |
| N1 | C2 | N3 | C6 | 0.8° | 0.0° |
| C2 | N1 | C4 | C5 | 2.6° | 0.1° |
| C2 | N1 | C4 | S16 | 177.2° | 180.0° |
| N1 | C2 | N21 | C26 | 14.1° | 27.9° |
| N1 | C2 | N21 | C25 | 155.1° | 151.7° |
| C4 | N1 | C2 | N3 | 1.1° | 0.0° |
| C4 | N1 | C2 | N21 | 179.5° | 179.9° |
| N1 | C4 | C5 | S16 | 174.3° | 179.9° |
| N1 | C4 | C5 | N9 | 175.9° | 180.0° |
| N1 | C4 | C5 | C6 | 2.4° | 0.1° |
| N1 | C4 | S16 | C12 | 4.9° | 67.6° |
| C2 | N3 | C6 | C5 | 1.0° | 0.0° |
| C2 | N3 | C6 | N7 | 177.8° | 180.0° |
| N3 | C2 | N21 | C26 | 167.3° | 152.1° |
| N3 | C2 | N21 | C25 | 26.3° | 28.3° |
| N21 | C2 | N3 | C6 | 177.6° | 180.0° |
| C2 | N21 | C26 | C25 | 137.1° | 123.9° |
| C2 | N21 | C25 | C22 | 94.2° | 64.5° |
| C2 | N21 | C26 | C23 | 98.0° | 64.5° |
| C2 | N21 | C26 | H9 | 142.1° | 175.5° |
| C2 | N21 | C26 | H10 | 21.9° | 55.4° |
| C2 | N21 | C25 | H19 | 26.5° | 175.5° |
| C2 | N21 | C25 | H20 | 145.2° | 55.4° |
| N3 | C6 | C5 | C4 | 0.5° | 0.0° |
| N3 | C6 | C5 | N9 | 178.3° | 180.0° |
| N3 | C6 | C5 | N7 | 179.1° | 180.0° |
| N3 | C6 | N7 | C8 | 178.5° | 179.9° |
| N3 | C6 | N7 | H12 | 1.5° | 0.0° |
| C4 | C5 | N9 | C6 | 178.5° | 179.9° |
| C4 | C5 | C6 | N7 | 179.6° | 179.9° |
| C4 | C5 | N9 | C8 | 179.5° | 179.9° |
| C5 | C4 | S16 | C12 | 179.3° | 112.6° |
| S16 | C4 | C5 | N9 | 1.6° | 0.1° |
| S16 | C4 | C5 | C6 | 176.7° | 180.0° |
| C4 | S16 | C12 | C10 | 108.6° | 173.7° |
| C4 | S16 | C12 | C15 | 76.6° | 6.3° |
| N9 | C5 | C6 | N7 | 0.9° | 0.0° |
| C5 | N9 | C8 | N7 | 0.8° | 0.1° |
| C5 | N9 | C8 | H1 | 179.2° | 180.0° |
| C5 | C6 | N7 | C8 | 0.4° | 0.0° |
| C6 | C5 | N9 | C8 | 1.0° | 0.0° |
| C5 | C6 | N7 | H12 | 179.6° | 179.9° |
| C6 | N7 | C8 | H12 | 180.0° | 179.9° |
| C6 | N7 | C8 | N9 | 0.2° | 0.1° |
| C6 | N7 | C8 | H1 | 179.8° | 180.0° |
| N7 | C8 | N9 | H1 | 180.0° | 179.9° |
| N9 | C8 | N7 | H12 | 179.8° | 180.0° |
| C11 | C10 | C12 | H2 | 180.0° | 179.7° |
| C10 | C11 | C13 | C14 | 176.3° | 180.0° |
| C11 | C10 | C12 | C15 | 2.9° | 0.0° |
| C11 | C10 | C12 | S16 | 177.4° | 180.0° |
| C10 | C11 | C13 | C17 | 0.7° | 0.1° |
| C10 | C11 | C13 | H3 | 179.3° | 180.0° |
| C10 | C11 | C14 | H14 | 88.4° | 90.0° |
| C10 | C11 | C14 | H15 | 151.6° | 150.0° |
| C10 | C11 | C14 | H16 | 31.6° | 30.0° |
| C12 | C10 | C11 | C13 | 2.1° | 0.0° |
| C12 | C10 | C11 | C14 | 178.6° | 180.0° |
| C10 | C12 | C15 | S16 | 174.4° | 180.0° |
| C10 | C12 | C15 | C17 | 2.1° | 0.0° |
| C10 | C12 | C15 | H4 | 177.9° | 180.0° |
| C11 | C13 | C17 | H3 | 180.0° | 179.9° |
| C11 | C13 | C17 | C15 | 0.2° | 0.1° |
| C13 | C11 | C10 | H2 | 177.9° | 179.7° |
| C11 | C13 | C17 | H5 | 179.9° | 180.0° |
| C13 | C11 | C14 | H14 | 88.1° | 90.1° |
| C13 | C11 | C14 | H15 | 32.0° | 30.0° |
| C13 | C11 | C14 | H16 | 151.9° | 150.0° |
| C14 | C11 | C13 | C17 | 177.0° | 180.0° |
| C14 | C11 | C10 | H2 | 1.4° | 0.3° |
| C14 | C11 | C13 | H3 | 3.0° | 0.0° |
| C11 | C14 | H14 | H15 | 120.0° | 120.0° |
| C11 | C14 | H14 | H16 | 120.0° | 120.0° |
| C11 | C14 | H15 | H16 | 120.0° | 120.0° |
| C12 | C15 | C17 | C13 | 0.4° | 0.0° |
| C12 | C15 | C17 | H4 | 180.0° | 180.0° |
| C15 | C12 | C10 | H2 | 177.1° | 179.7° |
| C12 | C15 | C17 | H5 | 179.5° | 180.0° |
| S16 | C12 | C15 | C17 | 176.5° | 180.0° |
| S16 | C12 | C10 | H2 | 2.6° | 0.3° |
| S16 | C12 | C15 | H4 | 3.5° | 0.0° |
| C13 | C17 | C15 | H5 | 180.0° | 180.0° |
| C13 | C17 | C15 | H4 | 179.5° | 180.0° |
| C15 | C17 | C13 | H3 | 179.8° | 180.0° |
| C19 | N18 | C22 | C23 | 128.8° | 123.8° |
| N18 | C19 | N20 | C24 | 176.5° | 179.9° |
| N18 | C19 | N20 | C27 | 179.5° | 179.9° |
| C19 | N18 | C22 | C25 | 165.3° | 176.8° |
| C19 | N18 | C23 | C26 | 161.5° | 176.8° |
| N18 | C19 | C24 | C28 | 176.5° | 180.0° |
| C19 | N18 | C22 | H6 | 46.6° | 56.8° |
| C19 | N18 | C22 | H7 | 75.9° | 63.2° |
| N18 | C19 | C24 | H8 | 3.5° | 0.3° |
| C19 | N18 | C23 | H17 | 78.7° | 56.9° |
| C19 | N18 | C23 | H18 | 41.8° | 63.2° |
| C22 | N18 | C19 | N20 | 155.1° | 0.0° |
| C22 | N18 | C19 | C24 | 28.3° | 179.9° |
| N18 | C22 | C25 | N21 | 46.6° | 58.4° |
| N18 | C22 | C25 | H6 | 118.7° | 120.0° |
| N18 | C22 | C25 | H7 | 118.8° | 119.9° |
| C22 | N18 | C23 | C26 | 69.1° | 59.3° |
| N18 | C22 | H6 | H7 | 123.6° | 120.0° |
| C22 | N18 | C23 | H17 | 50.6° | 179.2° |
| C22 | N18 | C23 | H18 | 171.1° | 60.6° |
| N18 | C22 | C25 | H19 | 167.2° | 61.6° |
| N18 | C22 | C25 | H20 | 74.0° | 178.4° |
| C23 | N18 | C19 | N20 | 22.8° | 123.8° |
| C23 | N18 | C19 | C24 | 160.6° | 56.3° |
| N18 | C23 | C26 | N21 | 47.2° | 58.4° |
| C23 | N18 | C22 | C25 | 65.9° | 59.3° |
| N18 | C23 | C26 | H17 | 119.8° | 119.9° |
| N18 | C23 | C26 | H18 | 119.7° | 119.9° |
| C23 | N18 | C22 | H6 | 175.4° | 179.3° |
| C23 | N18 | C22 | H7 | 52.9° | 60.6° |
| N18 | C23 | C26 | H9 | 72.8° | 61.6° |
| N18 | C23 | C26 | H10 | 167.1° | 178.4° |
| N18 | C23 | H17 | H18 | 120.8° | 120.1° |
| N20 | C19 | C24 | C28 | 0.1° | 0.0° |
| C19 | N20 | C27 | C29 | 3.6° | 0.3° |
| N20 | C19 | C24 | H8 | 179.9° | 179.8° |
| C19 | N20 | C27 | H21 | 176.4° | 180.0° |
| C24 | C19 | N20 | C27 | 3.0° | 0.0° |
| C19 | C24 | C28 | H8 | 180.0° | 179.7° |
| C19 | C24 | C28 | C29 | 2.6° | 0.3° |
| C19 | C24 | C28 | H11 | 177.4° | 179.8° |
| N20 | C27 | C29 | H21 | 180.0° | 179.7° |
| N20 | C27 | C29 | C28 | 0.9° | 0.5° |
| N20 | C27 | C29 | H22 | 179.0° | 179.9° |
| C26 | N21 | C25 | C22 | 41.0° | 59.4° |
| N21 | C26 | C23 | H9 | 119.9° | 120.0° |
| N21 | C26 | C23 | H10 | 119.9° | 120.0° |
| N21 | C26 | H9 | H10 | 120.3° | 120.1° |
| N21 | C26 | C23 | H17 | 72.6° | 178.4° |
| N21 | C26 | C23 | H18 | 166.9° | 61.5° |
| C26 | N21 | C25 | H19 | 161.6° | 60.6° |
| C26 | N21 | C25 | H20 | 79.6° | 179.3° |
| N21 | C25 | C22 | H19 | 120.6° | 120.0° |
| N21 | C25 | C22 | H20 | 120.6° | 119.9° |
| C25 | N21 | C26 | C23 | 39.1° | 59.4° |
| N21 | C25 | C22 | H6 | 165.3° | 178.4° |
| N21 | C25 | C22 | H7 | 72.2° | 61.5° |
| C25 | N21 | C26 | H9 | 80.8° | 60.6° |
| C25 | N21 | C26 | H10 | 159.0° | 179.3° |
| N21 | C25 | H19 | H20 | 118.1° | 120.0° |
| C25 | C22 | H6 | H7 | 123.6° | 120.1° |
| C22 | C25 | H19 | H20 | 118.1° | 120.0° |
| C23 | C26 | H9 | H10 | 120.3° | 120.0° |
| C26 | C23 | H17 | H18 | 120.7° | 120.1° |
| C24 | C28 | C29 | C27 | 2.1° | 0.6° |
| C24 | C28 | C29 | H11 | 180.0° | 179.9° |
| C24 | C28 | C29 | H22 | 177.9° | 180.0° |
| C27 | C29 | C28 | H22 | 180.0° | 179.4° |
| C27 | C29 | C28 | H11 | 177.9° | 179.5° |
| C29 | C28 | C24 | H8 | 177.4° | 180.0° |
| C28 | C29 | C27 | H21 | 179.1° | 179.7° |
| H1 | C8 | N7 | H12 | 0.2° | 0.1° |
| H3 | C13 | C17 | H5 | 0.2° | 0.0° |
| H4 | C15 | C17 | H5 | 0.5° | 0.0° |
| H6 | C22 | C25 | H19 | 74.1° | 58.4° |
| H6 | C22 | C25 | H20 | 44.7° | 61.6° |
| H7 | C22 | C25 | H19 | 48.4° | 178.5° |
| H7 | C22 | C25 | H20 | 167.2° | 58.4° |
| H8 | C24 | C28 | H11 | 2.6° | 0.0° |
| H9 | C26 | C23 | H17 | 167.5° | 58.3° |
| H9 | C26 | C23 | H18 | 47.0° | 178.5° |
| H10 | C26 | C23 | H17 | 47.3° | 61.7° |
| H10 | C26 | C23 | H18 | 73.2° | 58.5° |
| H11 | C28 | C29 | H22 | 2.1° | 0.1° |
| H14 | C14 | H15 | H16 | 120.0° | 120.0° |
| H21 | C27 | C29 | H22 | 0.9° | 0.3° |
