PGJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.36Å | 1.49Å | Aromatic |
| C1 | C5 | doub | 1.39Å | 1.34Å | Aromatic |
| C1 | C17 | sing | 1.48Å | 1.46Å | Aromatic |
| N2 | O3 | sing | 1.21Å | 1.51Å | Aromatic |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| O3 | C4 | sing | 1.34Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.48Å | Aromatic |
| C4 | O47 | doub | 1.22Å | 1.19Å | |
| C5 | C35 | sing | 1.48Å | 1.46Å | Aromatic |
| C6 | O7 | sing | 1.43Å | 1.42Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| O7 | C10 | sing | 1.43Å | 1.41Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.12Å | |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | N22 | sing | 1.33Å | 1.33Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | N20 | doub | 1.32Å | 1.33Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| N20 | C21 | sing | 1.32Å | 1.38Å | Aromatic |
| C21 | N22 | doub | 1.32Å | 1.39Å | Aromatic |
| C21 | O23 | sing | 1.35Å | 1.36Å | |
| O23 | C24 | sing | 1.36Å | 1.39Å | |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | O34 | sing | 1.36Å | 1.38Å | |
| O34 | H34 | sing | 0.97Å | 0.95Å | |
| C35 | C36 | doub | 1.39Å | 1.40Å | Aromatic |
| C35 | C40 | sing | 1.39Å | 1.39Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.10Å | |
| C37 | C38 | doub | 1.39Å | 1.39Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.10Å | |
| C38 | C39 | sing | 1.38Å | 1.38Å | Aromatic |
| C38 | F45 | sing | 1.35Å | 1.34Å | |
| C39 | C40 | doub | 1.38Å | 1.40Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.10Å | |
| C40 | H40 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C5 | 110.0° | 106.3° |
| N2 | C1 | C17 | 119.6° | 126.9° |
| C1 | N2 | O3 | 102.4° | 111.9° |
| C1 | N2 | C6 | 113.3° | 124.1° |
| C5 | C1 | C17 | 128.9° | 126.8° |
| C1 | C5 | C4 | 109.5° | 103.7° |
| C1 | C5 | C35 | 132.4° | 128.1° |
| C1 | C17 | C18 | 121.6° | 120.5° |
| C1 | C17 | N22 | 120.3° | 120.5° |
| O3 | N2 | C6 | 110.8° | 124.0° |
| N2 | O3 | C4 | 110.1° | 111.8° |
| N2 | C6 | O7 | 109.2° | 109.5° |
| N2 | C6 | H61 | 112.3° | 109.5° |
| N2 | C6 | H62 | 112.3° | 109.5° |
| O3 | C4 | C5 | 107.9° | 106.2° |
| O3 | C4 | O47 | 127.7° | 126.9° |
| C5 | C4 | O47 | 124.3° | 126.9° |
| C4 | C5 | C35 | 117.8° | 128.1° |
| C5 | C35 | C36 | 116.8° | 120.1° |
| C5 | C35 | C40 | 122.4° | 120.1° |
| O7 | C6 | H61 | 112.3° | 109.5° |
| O7 | C6 | H62 | 112.3° | 109.5° |
| C6 | O7 | C10 | 116.9° | 106.8° |
| H61 | C6 | H62 | 98.1° | 109.4° |
| O7 | C10 | C11 | 108.7° | 109.5° |
| O7 | C10 | H101 | 112.5° | 109.5° |
| O7 | C10 | H102 | 112.5° | 109.5° |
| C11 | C10 | H101 | 112.5° | 109.5° |
| C11 | C10 | H102 | 112.5° | 109.5° |
| C10 | C11 | H111 | 112.5° | 109.5° |
| C10 | C11 | H112 | 108.7° | 109.5° |
| C10 | C11 | H113 | 112.5° | 109.4° |
| H101 | C10 | H102 | 97.9° | 109.4° |
| H111 | C11 | H112 | 112.5° | 109.5° |
| H111 | C11 | H113 | 97.9° | 109.4° |
| H112 | C11 | H113 | 112.5° | 109.5° |
| C18 | C17 | N22 | 118.1° | 119.0° |
| C17 | C18 | C19 | 117.9° | 118.3° |
| C17 | C18 | H18 | 121.0° | 120.9° |
| C17 | N22 | C21 | 125.6° | 120.6° |
| C19 | C18 | H18 | 121.1° | 120.8° |
| C18 | C19 | N20 | 121.9° | 119.3° |
| C18 | C19 | H19 | 121.0° | 120.4° |
| N20 | C19 | H19 | 117.0° | 120.3° |
| C19 | N20 | C21 | 121.8° | 121.0° |
| N20 | C21 | N22 | 114.6° | 121.8° |
| N20 | C21 | O23 | 119.7° | 119.1° |
| N22 | C21 | O23 | 125.7° | 119.1° |
| C21 | O23 | C24 | 119.0° | 106.8° |
| O23 | C24 | C25 | 118.6° | 120.1° |
| O23 | C24 | C29 | 122.2° | 120.1° |
| C25 | C24 | C29 | 119.2° | 119.8° |
| C24 | C25 | C26 | 120.6° | 120.0° |
| C24 | C25 | H25 | 119.6° | 120.0° |
| C24 | C29 | C28 | 120.2° | 119.9° |
| C24 | C29 | O34 | 120.8° | 120.1° |
| C26 | C25 | H25 | 119.8° | 120.0° |
| C25 | C26 | C27 | 119.8° | 120.2° |
| C25 | C26 | H26 | 120.3° | 119.9° |
| C27 | C26 | H26 | 119.9° | 119.9° |
| C26 | C27 | C28 | 120.3° | 120.1° |
| C26 | C27 | H27 | 119.7° | 120.0° |
| C28 | C27 | H27 | 120.0° | 119.9° |
| C27 | C28 | C29 | 119.7° | 120.0° |
| C27 | C28 | H28 | 120.1° | 120.0° |
| C29 | C28 | H28 | 120.1° | 120.0° |
| C28 | C29 | O34 | 118.9° | 120.1° |
| C29 | O34 | H34 | 120.8° | 106.8° |
| C36 | C35 | C40 | 120.6° | 119.8° |
| C35 | C36 | C37 | 119.8° | 119.9° |
| C35 | C36 | H36 | 120.5° | 120.0° |
| C35 | C40 | C39 | 119.5° | 119.9° |
| C35 | C40 | H40 | 119.9° | 120.0° |
| C37 | C36 | H36 | 119.7° | 120.1° |
| C36 | C37 | C38 | 118.5° | 120.1° |
| C36 | C37 | H37 | 120.7° | 119.9° |
| C38 | C37 | H37 | 120.8° | 120.0° |
| C37 | C38 | C39 | 122.5° | 120.3° |
| C37 | C38 | F45 | 116.8° | 119.8° |
| C39 | C38 | F45 | 120.6° | 119.9° |
| C38 | C39 | C40 | 118.4° | 120.1° |
| C38 | C39 | H39 | 120.3° | 119.9° |
| C40 | C39 | H39 | 121.3° | 120.0° |
| C39 | C40 | H40 | 120.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C5 | C17 | 165.7° | 179.6° |
| C1 | N2 | O3 | C6 | 121.1° | 179.7° |
| C1 | N2 | O3 | C4 | 1.5° | 0.3° |
| N2 | C1 | C5 | C4 | 3.4° | 0.4° |
| N2 | C1 | C5 | C35 | 177.1° | 179.9° |
| C1 | N2 | C6 | O7 | 145.9° | 98.5° |
| C1 | N2 | C6 | H61 | 20.6° | 141.5° |
| C1 | N2 | C6 | H62 | 88.9° | 21.5° |
| N2 | C1 | C17 | C18 | 133.3° | 56.6° |
| N2 | C1 | C17 | N22 | 46.0° | 123.1° |
| C5 | C1 | N2 | O3 | 3.0° | 0.4° |
| C5 | C1 | N2 | C6 | 116.3° | 179.9° |
| C1 | C5 | C4 | O3 | 2.3° | 0.2° |
| C1 | C5 | C4 | C35 | 174.8° | 179.8° |
| C1 | C5 | C4 | O47 | 178.5° | 179.6° |
| C5 | C1 | C17 | C18 | 31.2° | 123.8° |
| C5 | C1 | C17 | N22 | 149.5° | 56.5° |
| C1 | C5 | C35 | C36 | 125.8° | 120.3° |
| C1 | C5 | C35 | C40 | 51.4° | 59.9° |
| C17 | C1 | N2 | O3 | 164.2° | 179.9° |
| C17 | C1 | N2 | C6 | 76.5° | 0.3° |
| C17 | C1 | C5 | C4 | 162.3° | 180.0° |
| C17 | C1 | C5 | C35 | 11.4° | 0.2° |
| C1 | C17 | C18 | N22 | 179.3° | 179.7° |
| C1 | C17 | C18 | C19 | 179.3° | 179.9° |
| C1 | C17 | C18 | H18 | 0.8° | 0.0° |
| C1 | C17 | N22 | C21 | 178.6° | 179.8° |
| N2 | O3 | C4 | C5 | 0.3° | 0.1° |
| N2 | O3 | C4 | O47 | 176.3° | 179.9° |
| O3 | N2 | C6 | O7 | 99.7° | 81.9° |
| O3 | N2 | C6 | H61 | 135.0° | 38.2° |
| O3 | N2 | C6 | H62 | 25.5° | 158.1° |
| C6 | N2 | O3 | C4 | 119.6° | 180.0° |
| N2 | C6 | O7 | H61 | 125.3° | 120.0° |
| N2 | C6 | O7 | H62 | 125.3° | 120.0° |
| N2 | C6 | H61 | H62 | 118.2° | 120.0° |
| N2 | C6 | O7 | C10 | 177.0° | 90.0° |
| O3 | C4 | C5 | O47 | 176.1° | 179.8° |
| O3 | C4 | C5 | C35 | 177.1° | 180.0° |
| C4 | C5 | C35 | C36 | 47.6° | 60.0° |
| C4 | C5 | C35 | C40 | 135.3° | 119.8° |
| O47 | C4 | C5 | C35 | 6.7° | 0.1° |
| C5 | C35 | C36 | C40 | 177.2° | 179.8° |
| C5 | C35 | C36 | C37 | 178.7° | 180.0° |
| C5 | C35 | C36 | H36 | 1.3° | 0.0° |
| C5 | C35 | C40 | C39 | 175.8° | 179.7° |
| C5 | C35 | C40 | H40 | 4.1° | 0.3° |
| O7 | C6 | H61 | H62 | 118.2° | 120.0° |
| C6 | O7 | C10 | C11 | 2.5° | 180.0° |
| C6 | O7 | C10 | H101 | 127.7° | 60.0° |
| C6 | O7 | C10 | H102 | 122.8° | 60.0° |
| H61 | C6 | O7 | C10 | 57.7° | 150.0° |
| H62 | C6 | O7 | C10 | 51.7° | 30.0° |
| O7 | C10 | C11 | H101 | 125.3° | 120.0° |
| O7 | C10 | C11 | H102 | 125.3° | 120.0° |
| O7 | C10 | H101 | H102 | 118.4° | 120.0° |
| O7 | C10 | C11 | H111 | 54.7° | 179.9° |
| O7 | C10 | C11 | H112 | 180.0° | 60.0° |
| O7 | C10 | C11 | H113 | 54.7° | 60.0° |
| C11 | C10 | H101 | H102 | 118.4° | 120.0° |
| C10 | C11 | H111 | H112 | 123.2° | 120.1° |
| C10 | C11 | H111 | H113 | 118.4° | 119.9° |
| C10 | C11 | H112 | H113 | 125.3° | 120.0° |
| H101 | C10 | C11 | H111 | NaN° | 60.1° |
| H101 | C10 | C11 | H112 | 54.8° | 60.0° |
| H101 | C10 | C11 | H113 | 70.5° | 180.0° |
| H102 | C10 | C11 | H111 | 70.5° | 59.9° |
| H102 | C10 | C11 | H112 | 54.7° | 180.0° |
| H102 | C10 | C11 | H113 | 180.0° | 60.0° |
| H111 | C11 | H112 | H113 | 109.5° | 120.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | N20 | 0.1° | 0.1° |
| C17 | C18 | C19 | H19 | 179.9° | 179.9° |
| C18 | C17 | N22 | C21 | 2.1° | 0.5° |
| N22 | C17 | C18 | C19 | 1.4° | 0.2° |
| N22 | C17 | C18 | H18 | 178.6° | 179.7° |
| C17 | N22 | C21 | N20 | 1.1° | 0.6° |
| C17 | N22 | C21 | O23 | 178.4° | 179.8° |
| C18 | C19 | N20 | H19 | 180.0° | 179.8° |
| C18 | C19 | N20 | C21 | 1.1° | 0.0° |
| H18 | C18 | C19 | N20 | 179.9° | 180.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| C19 | N20 | C21 | N22 | 0.6° | 0.3° |
| C19 | N20 | C21 | O23 | 176.9° | 179.9° |
| H19 | C19 | N20 | C21 | 178.9° | 179.9° |
| N20 | C21 | N22 | O23 | 177.3° | 179.6° |
| N20 | C21 | O23 | C24 | 148.5° | 5.2° |
| N22 | C21 | O23 | C24 | 28.7° | 174.5° |
| C21 | O23 | C24 | C25 | 126.3° | 93.9° |
| C21 | O23 | C24 | C29 | 54.2° | 86.4° |
| O23 | C24 | C25 | C29 | 179.5° | 179.7° |
| O23 | C24 | C25 | C26 | 179.9° | 180.0° |
| O23 | C24 | C25 | H25 | 0.1° | 0.0° |
| O23 | C24 | C29 | C28 | 178.2° | 179.7° |
| O23 | C24 | C29 | O34 | 0.7° | 0.3° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| C25 | C24 | C29 | C28 | 2.3° | 0.6° |
| C25 | C24 | C29 | O34 | 179.8° | 180.0° |
| C29 | C24 | C25 | C26 | 0.6° | 0.3° |
| C29 | C24 | C25 | H25 | 179.4° | 179.7° |
| C24 | C29 | C28 | C27 | 3.3° | 0.6° |
| C24 | C29 | C28 | O34 | 177.5° | 179.3° |
| C24 | C29 | C28 | H28 | 176.7° | 179.7° |
| C24 | C29 | O34 | H34 | 180.0° | 90.7° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.9° | 0.0° |
| C25 | C26 | C27 | H27 | 179.1° | 180.0° |
| H25 | C25 | C26 | C27 | 179.9° | 180.0° |
| H25 | C25 | C26 | H26 | 0.1° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 2.6° | 0.3° |
| C26 | C27 | C28 | H28 | 177.3° | 180.0° |
| H26 | C26 | C27 | C28 | 179.0° | 180.0° |
| H26 | C26 | C27 | H27 | 1.0° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.7° |
| C27 | C28 | C29 | O34 | 179.2° | 180.0° |
| H27 | C27 | C28 | C29 | 177.3° | 179.7° |
| H27 | C27 | C28 | H28 | 2.7° | 0.0° |
| C28 | C29 | O34 | H34 | 2.5° | 90.0° |
| H28 | C28 | C29 | O34 | 0.9° | 0.3° |
| C35 | C36 | C37 | H36 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 1.9° | 0.0° |
| C35 | C36 | C37 | H37 | 178.1° | 179.9° |
| C36 | C35 | C40 | C39 | 7.1° | 0.5° |
| C36 | C35 | C40 | H40 | 172.9° | 180.0° |
| C40 | C35 | C36 | C37 | 1.5° | 0.2° |
| C40 | C35 | C36 | H36 | 178.5° | 179.8° |
| C35 | C40 | C39 | C38 | 9.2° | 0.6° |
| C35 | C40 | C39 | H40 | 180.0° | 179.5° |
| C35 | C40 | C39 | H39 | 170.8° | 179.7° |
| C36 | C37 | C38 | H37 | 180.0° | 180.0° |
| C36 | C37 | C38 | C39 | 0.4° | 0.0° |
| C36 | C37 | C38 | F45 | 177.1° | 180.0° |
| H36 | C36 | C37 | C38 | 178.1° | 180.0° |
| H36 | C36 | C37 | H37 | 1.9° | 0.0° |
| C37 | C38 | C39 | F45 | 176.5° | 180.0° |
| C37 | C38 | C39 | C40 | 6.0° | 0.3° |
| C37 | C38 | C39 | H39 | 174.1° | 180.0° |
| H37 | C37 | C38 | C39 | 179.6° | 180.0° |
| H37 | C37 | C38 | F45 | 3.0° | 0.0° |
| C38 | C39 | C40 | H39 | 180.0° | 179.7° |
| C38 | C39 | C40 | H40 | 170.8° | 180.0° |
| F45 | C38 | C39 | C40 | 177.5° | 179.7° |
| F45 | C38 | C39 | H39 | 2.5° | 0.0° |
| H39 | C39 | C40 | H40 | 9.1° | 0.3° |
