GDZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F4 | C3 | sing | 1.35Å | 1.34Å | |
| N11 | C5 | doub | 1.32Å | 1.41Å | Aromatic |
| N11 | C9 | sing | 1.33Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C3 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.41Å | Aromatic |
| C5 | N6 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.35Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.44Å | Aromatic |
| N6 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| N6 | C7 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | C7 | doub | 1.36Å | 1.35Å | Aromatic |
| C1 | C19 | sing | 1.48Å | 1.44Å | |
| N18 | C19 | sing | 1.33Å | 1.35Å | |
| N18 | C16 | doub | 1.33Å | 1.35Å | |
| C19 | C20 | doub | 1.40Å | 1.43Å | |
| C17 | C16 | sing | 1.41Å | 1.40Å | |
| C17 | C12 | doub | 1.36Å | 1.40Å | |
| C16 | N15 | sing | 1.37Å | 1.41Å | |
| C20 | C21 | sing | 1.40Å | 1.43Å | |
| C12 | C13 | sing | 1.41Å | 1.40Å | |
| N15 | C21 | sing | 1.35Å | 1.38Å | |
| N15 | C14 | sing | 1.36Å | 1.37Å | |
| C21 | O22 | doub | 1.22Å | 1.23Å | |
| C14 | C13 | doub | 1.36Å | 1.43Å | |
| C13 | N25 | sing | 1.40Å | 1.34Å | |
| C24 | N25 | sing | 1.47Å | 1.48Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| N25 | C26 | sing | 1.47Å | 1.48Å | |
| C23 | N28 | sing | 1.47Å | 1.48Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| N28 | C27 | sing | 1.47Å | 1.48Å | |
| N28 | C29 | sing | 1.47Å | 1.47Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29C | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10C | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F4 | C3 | C5 | 120.8° | 120.3° |
| F4 | C3 | C2 | 120.8° | 120.3° |
| C5 | N11 | C9 | 103.6° | 109.2° |
| N11 | C5 | C3 | 130.8° | 132.1° |
| N11 | C5 | N6 | 111.6° | 108.0° |
| N11 | C9 | C10 | 123.7° | 125.7° |
| N11 | C9 | C8 | 109.8° | 108.7° |
| C10 | C9 | C8 | 126.6° | 125.6° |
| C9 | C10 | H10C | 109.5° | 109.4° |
| C9 | C10 | H10B | 109.4° | 109.5° |
| C9 | C10 | H10A | 109.5° | 109.4° |
| C5 | C3 | C2 | 118.4° | 119.4° |
| C3 | C5 | N6 | 117.6° | 119.9° |
| C3 | C2 | C1 | 121.2° | 119.6° |
| C3 | C2 | H2 | 119.4° | 120.2° |
| C5 | N6 | C8 | 107.9° | 107.0° |
| C5 | N6 | C7 | 125.0° | 120.6° |
| C9 | C8 | N6 | 107.1° | 107.1° |
| C9 | C8 | H8 | 126.4° | 126.4° |
| C2 | C1 | C7 | 117.9° | 120.1° |
| C2 | C1 | C19 | 121.6° | 120.0° |
| C1 | C2 | H2 | 119.4° | 120.3° |
| C8 | N6 | C7 | 127.1° | 132.3° |
| N6 | C8 | H8 | 126.5° | 126.5° |
| N6 | C7 | C1 | 120.0° | 120.5° |
| N6 | C7 | H7 | 120.0° | 119.8° |
| C7 | C1 | C19 | 120.5° | 120.0° |
| C1 | C7 | H7 | 120.0° | 119.8° |
| C1 | C19 | N18 | 117.3° | 120.1° |
| C1 | C19 | C20 | 122.7° | 120.1° |
| C19 | N18 | C16 | 118.6° | 121.3° |
| N18 | C19 | C20 | 120.1° | 119.8° |
| N18 | C16 | C17 | 114.3° | 119.4° |
| N18 | C16 | N15 | 125.8° | 120.9° |
| C19 | C20 | C21 | 119.4° | 118.8° |
| C19 | C20 | H20 | 120.3° | 120.6° |
| C16 | C17 | C12 | 121.0° | 119.6° |
| C17 | C16 | N15 | 119.9° | 119.7° |
| C16 | C17 | H17 | 119.5° | 120.2° |
| C17 | C12 | C13 | 120.3° | 119.5° |
| C17 | C12 | H12 | 119.9° | 120.2° |
| C12 | C17 | H17 | 119.5° | 120.2° |
| C16 | N15 | C21 | 116.5° | 120.1° |
| C16 | N15 | C14 | 118.5° | 120.4° |
| C20 | C21 | N15 | 119.7° | 119.1° |
| C20 | C21 | O22 | 121.8° | 120.4° |
| C21 | C20 | H20 | 120.3° | 120.6° |
| C12 | C13 | C14 | 117.3° | 120.0° |
| C12 | C13 | N25 | 121.5° | 120.0° |
| C13 | C12 | H12 | 119.9° | 120.3° |
| C21 | N15 | C14 | 125.0° | 119.4° |
| N15 | C21 | O22 | 118.6° | 120.5° |
| N15 | C14 | C13 | 122.8° | 120.7° |
| N15 | C14 | H14 | 118.6° | 119.7° |
| C14 | C13 | N25 | 121.2° | 120.0° |
| C13 | C14 | H14 | 118.6° | 119.7° |
| C13 | N25 | C24 | 123.1° | 120.9° |
| C13 | N25 | C26 | 122.5° | 120.9° |
| N25 | C24 | C23 | 111.7° | 108.5° |
| C24 | N25 | C26 | 114.4° | 118.2° |
| N25 | C24 | H24B | 108.9° | 109.6° |
| N25 | C24 | H24A | 108.9° | 109.6° |
| C24 | C23 | N28 | 112.0° | 109.4° |
| C23 | C24 | H24B | 108.9° | 109.6° |
| C23 | C24 | H24A | 108.9° | 109.6° |
| C24 | C23 | H23A | 108.8° | 109.5° |
| C24 | C23 | H23B | 108.8° | 109.5° |
| N25 | C26 | C27 | 111.6° | 108.5° |
| N25 | C26 | H26A | 108.9° | 109.6° |
| N25 | C26 | H26B | 109.0° | 109.8° |
| C23 | N28 | C27 | 109.8° | 111.3° |
| C23 | N28 | C29 | 110.8° | 111.0° |
| N28 | C23 | H23A | 108.9° | 109.5° |
| N28 | C23 | H23B | 108.8° | 109.5° |
| C26 | C27 | N28 | 111.7° | 109.3° |
| C26 | C27 | H27A | 108.9° | 109.5° |
| C26 | C27 | H27B | 108.9° | 109.5° |
| C27 | C26 | H26A | 108.9° | 109.6° |
| C27 | C26 | H26B | 108.9° | 109.7° |
| C27 | N28 | C29 | 110.5° | 111.0° |
| N28 | C27 | H27A | 108.9° | 109.5° |
| N28 | C27 | H27B | 108.9° | 109.5° |
| N28 | C29 | H29A | 109.5° | 109.5° |
| N28 | C29 | H29C | 109.5° | 109.5° |
| N28 | C29 | H29B | 109.5° | 109.5° |
| H24B | C24 | H24A | 109.5° | 109.8° |
| H23A | C23 | H23B | 109.5° | 109.5° |
| H29A | C29 | H29C | 109.5° | 109.4° |
| H29A | C29 | H29B | 109.5° | 109.5° |
| H29C | C29 | H29B | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.6° |
| H10C | C10 | H10B | 109.5° | 109.5° |
| H10C | C10 | H10A | 109.5° | 109.5° |
| H10B | C10 | H10A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F4 | C3 | C5 | N11 | 0.0° | 0.2° |
| F4 | C3 | C5 | C2 | 179.8° | 179.7° |
| F4 | C3 | C5 | N6 | 179.7° | 180.0° |
| F4 | C3 | C2 | C1 | 179.9° | 179.8° |
| F4 | C3 | C2 | H2 | 0.1° | 0.3° |
| C5 | N11 | C9 | C10 | 178.5° | 180.0° |
| N11 | C5 | C3 | N6 | 179.7° | 179.8° |
| N11 | C5 | C3 | C2 | 179.7° | 180.0° |
| C5 | N11 | C9 | C8 | 1.2° | 0.1° |
| N11 | C5 | N6 | C8 | 1.1° | 0.2° |
| N11 | C5 | N6 | C7 | 179.6° | 179.7° |
| N11 | C9 | C10 | C8 | 179.8° | 179.9° |
| C9 | N11 | C5 | C3 | 178.2° | 180.0° |
| C9 | N11 | C5 | N6 | 1.4° | 0.2° |
| N11 | C9 | C8 | N6 | 0.7° | 0.0° |
| N11 | C9 | C8 | H8 | 179.3° | 179.9° |
| N11 | C9 | C10 | H10C | 0.0° | 90.1° |
| N11 | C9 | C10 | H10B | 120.0° | 149.9° |
| N11 | C9 | C10 | H10A | 120.0° | 29.9° |
| C10 | C9 | C8 | N6 | 179.1° | 179.9° |
| C10 | C9 | C8 | H8 | 0.9° | 0.0° |
| C9 | C10 | H10C | H10B | 120.0° | 120.0° |
| C9 | C10 | H10C | H10A | 120.0° | 119.9° |
| C9 | C10 | H10B | H10A | 120.0° | 120.0° |
| C5 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C5 | N6 | C8 | 178.6° | 180.0° |
| C3 | C5 | N6 | C7 | 0.7° | 0.5° |
| C5 | C3 | C2 | H2 | 179.8° | 180.0° |
| C2 | C3 | C5 | N6 | 0.1° | 0.3° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C7 | 0.2° | 0.0° |
| C3 | C2 | C1 | C19 | 179.9° | 179.7° |
| C5 | N6 | C8 | C9 | 0.3° | 0.1° |
| C5 | N6 | C8 | C7 | 179.3° | 179.4° |
| C5 | N6 | C7 | C1 | 1.1° | 0.5° |
| C5 | N6 | C7 | H7 | 178.9° | 179.5° |
| C5 | N6 | C8 | H8 | 179.8° | 180.0° |
| C9 | C8 | N6 | H8 | 180.0° | 179.9° |
| C9 | C8 | N6 | C7 | 179.6° | 179.5° |
| C8 | C9 | C10 | H10C | 179.7° | 89.8° |
| C8 | C9 | C10 | H10B | 59.8° | 30.2° |
| C8 | C9 | C10 | H10A | 60.2° | 150.3° |
| C2 | C1 | C7 | N6 | 0.8° | 0.3° |
| C2 | C1 | C7 | C19 | 179.7° | 179.7° |
| C2 | C1 | C19 | N18 | 3.6° | 179.7° |
| C2 | C1 | C19 | C20 | 177.2° | 0.4° |
| C2 | C1 | C7 | H7 | 179.2° | 179.7° |
| C8 | N6 | C7 | C1 | 178.1° | 179.8° |
| C8 | N6 | C7 | H7 | 1.9° | 0.2° |
| N6 | C7 | C1 | H7 | 180.0° | 180.0° |
| N6 | C7 | C1 | C19 | 179.5° | 180.0° |
| C7 | N6 | C8 | H8 | 0.5° | 0.6° |
| C7 | C1 | C19 | N18 | 176.7° | 0.0° |
| C7 | C1 | C19 | C20 | 2.5° | 179.9° |
| C7 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C19 | N18 | C20 | 179.3° | 179.9° |
| C1 | C19 | N18 | C16 | 177.6° | 180.0° |
| C1 | C19 | C20 | C21 | 177.9° | 179.8° |
| C1 | C19 | C20 | H20 | 2.1° | 0.1° |
| C19 | C1 | C7 | H7 | 0.5° | 0.0° |
| C19 | C1 | C2 | H2 | 0.1° | 0.3° |
| C19 | N18 | C16 | C17 | 177.9° | 180.0° |
| C19 | N18 | C16 | N15 | 1.7° | 0.2° |
| N18 | C19 | C20 | C21 | 1.4° | 0.1° |
| N18 | C19 | C20 | H20 | 178.7° | 180.0° |
| C16 | N18 | C19 | C20 | 1.7° | 0.1° |
| N18 | C16 | C17 | N15 | 179.6° | 179.8° |
| N18 | C16 | C17 | C12 | 178.4° | 180.0° |
| N18 | C16 | N15 | C21 | 1.3° | 0.2° |
| N18 | C16 | N15 | C14 | 179.2° | 180.0° |
| N18 | C16 | C17 | H17 | 1.6° | 0.3° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | N15 | 0.9° | 0.1° |
| C19 | C20 | C21 | O22 | 178.9° | 179.8° |
| C16 | C17 | C12 | H17 | 180.0° | 179.7° |
| C16 | C17 | C12 | C13 | 0.7° | 0.0° |
| C17 | C16 | N15 | C21 | 178.3° | 180.0° |
| C17 | C16 | N15 | C14 | 1.2° | 0.2° |
| C16 | C17 | C12 | H12 | 179.3° | 180.0° |
| C12 | C17 | C16 | N15 | 1.2° | 0.2° |
| C17 | C12 | C13 | H12 | 180.0° | 180.0° |
| C17 | C12 | C13 | C14 | 2.1° | 0.3° |
| C17 | C12 | C13 | N25 | 177.2° | 180.0° |
| C16 | N15 | C21 | C20 | 0.8° | 0.0° |
| C16 | N15 | C21 | C14 | 179.5° | 179.8° |
| C16 | N15 | C21 | O22 | 179.1° | 180.0° |
| C16 | N15 | C14 | C13 | 4.2° | 0.0° |
| C16 | N15 | C14 | H14 | 175.8° | 179.9° |
| N15 | C16 | C17 | H17 | 178.8° | 180.0° |
| C20 | C21 | N15 | O22 | 179.9° | 179.9° |
| C20 | C21 | N15 | C14 | 179.7° | 179.8° |
| C12 | C13 | C14 | N15 | 4.6° | 0.3° |
| C12 | C13 | C14 | N25 | 179.2° | 179.7° |
| C12 | C13 | N25 | C24 | 131.1° | 6.8° |
| C12 | C13 | N25 | C26 | 47.0° | 173.2° |
| C12 | C13 | C14 | H14 | 175.4° | 179.7° |
| C13 | C12 | C17 | H17 | 179.3° | 179.7° |
| C21 | N15 | C14 | C13 | 175.3° | 179.7° |
| C21 | N15 | C14 | H14 | 4.7° | 0.3° |
| N15 | C21 | C20 | H20 | 179.1° | 180.0° |
| C14 | N15 | C21 | O22 | 0.4° | 0.2° |
| N15 | C14 | C13 | H14 | 180.0° | 180.0° |
| N15 | C14 | C13 | N25 | 174.6° | 180.0° |
| O22 | C21 | C20 | H20 | 1.0° | 0.1° |
| C14 | C13 | N25 | C24 | 49.7° | 173.5° |
| C14 | C13 | N25 | C26 | 132.2° | 6.5° |
| C14 | C13 | C12 | H12 | 177.9° | 179.7° |
| C13 | N25 | C24 | C26 | 178.3° | 180.0° |
| C13 | N25 | C24 | C23 | 132.9° | 128.8° |
| C13 | N25 | C26 | C27 | 132.5° | 128.8° |
| C13 | N25 | C24 | H24B | 106.7° | 9.1° |
| C13 | N25 | C24 | H24A | 12.6° | 111.5° |
| C13 | N25 | C26 | H26A | 12.2° | 111.5° |
| C13 | N25 | C26 | H26B | 107.2° | 9.0° |
| N25 | C13 | C14 | H14 | 5.4° | 0.0° |
| N25 | C13 | C12 | H12 | 2.8° | 0.0° |
| N25 | C24 | C23 | H24B | 120.3° | 119.7° |
| N25 | C24 | C23 | H24A | 120.3° | 119.7° |
| N25 | C24 | C23 | N28 | 52.9° | 53.8° |
| C24 | N25 | C26 | C27 | 49.2° | 51.2° |
| N25 | C24 | H24B | H24A | 119.0° | 120.5° |
| N25 | C24 | C23 | H23A | 173.2° | 173.8° |
| N25 | C24 | C23 | H23B | 67.5° | 66.1° |
| C24 | N25 | C26 | H26A | 169.5° | 68.5° |
| C24 | N25 | C26 | H26B | 71.1° | 171.0° |
| C23 | C24 | N25 | C26 | 48.8° | 51.2° |
| C24 | C23 | N28 | H23A | 120.4° | 120.0° |
| C24 | C23 | N28 | H23B | 120.4° | 120.0° |
| C24 | C23 | N28 | C27 | 57.6° | 63.1° |
| C24 | C23 | N28 | C29 | 179.9° | 172.7° |
| C23 | C24 | H24B | H24A | 119.0° | 120.6° |
| C24 | C23 | H23A | H23B | 118.9° | 120.1° |
| N25 | C26 | C27 | H26A | 120.3° | 119.7° |
| N25 | C26 | C27 | H26B | 120.3° | 119.9° |
| N25 | C26 | C27 | N28 | 53.7° | 53.8° |
| C26 | N25 | C24 | H24B | 71.5° | 170.9° |
| C26 | N25 | C24 | H24A | 169.1° | 68.5° |
| N25 | C26 | C27 | H27A | 66.7° | 173.8° |
| N25 | C26 | C27 | H27B | 174.0° | 66.1° |
| N25 | C26 | H26A | H26B | 119.1° | 120.5° |
| C23 | N28 | C27 | C26 | 58.1° | 63.1° |
| C23 | N28 | C27 | C29 | 122.6° | 124.2° |
| N28 | C23 | C24 | H24B | 67.5° | 173.5° |
| N28 | C23 | C24 | H24A | 173.2° | 65.8° |
| N28 | C23 | H23A | H23B | 118.9° | 120.0° |
| C23 | N28 | C29 | H29A | 180.0° | 60.0° |
| C23 | N28 | C29 | H29C | 60.0° | 180.0° |
| C23 | N28 | C29 | H29B | 60.0° | 60.0° |
| C23 | N28 | C27 | H27A | 62.3° | 177.0° |
| C23 | N28 | C27 | H27B | 178.4° | 56.9° |
| C26 | C27 | N28 | H27A | 120.3° | 119.9° |
| C26 | C27 | N28 | H27B | 120.3° | 120.0° |
| C26 | C27 | N28 | C29 | 179.4° | 172.8° |
| C26 | C27 | H27A | H27B | 119.0° | 120.1° |
| C27 | C26 | H26A | H26B | 119.0° | 120.4° |
| C27 | N28 | C23 | H23A | 178.0° | 176.9° |
| C27 | N28 | C23 | H23B | 62.7° | 56.9° |
| C27 | N28 | C29 | H29A | 58.0° | 64.3° |
| C27 | N28 | C29 | H29C | 178.0° | 55.7° |
| C27 | N28 | C29 | H29B | 62.0° | 175.7° |
| N28 | C27 | H27A | H27B | 119.0° | 120.1° |
| N28 | C27 | C26 | H26A | 174.0° | 65.9° |
| N28 | C27 | C26 | H26B | 66.6° | 173.7° |
| C29 | N28 | C23 | H23A | 59.6° | 52.7° |
| C29 | N28 | C23 | H23B | 59.7° | 67.3° |
| N28 | C29 | H29A | H29C | 120.0° | 120.0° |
| N28 | C29 | H29A | H29B | 120.0° | 120.0° |
| N28 | C29 | H29C | H29B | 120.0° | 120.0° |
| C29 | N28 | C27 | H27A | 60.3° | 52.8° |
| C29 | N28 | C27 | H27B | 59.0° | 67.3° |
| H24B | C24 | C23 | H23A | 52.9° | 66.5° |
| H24B | C24 | C23 | H23B | 172.2° | 53.5° |
| H24A | C24 | C23 | H23A | 66.4° | 54.1° |
| H24A | C24 | C23 | H23B | 52.8° | 174.2° |
| H29A | C29 | H29C | H29B | 120.0° | 120.0° |
| H27A | C27 | C26 | H26A | 53.6° | 54.1° |
| H27A | C27 | C26 | H26B | 173.0° | 66.3° |
| H27B | C27 | C26 | H26A | 65.7° | 174.2° |
| H27B | C27 | C26 | H26B | 53.7° | 53.8° |
| H12 | C12 | C17 | H17 | 0.7° | 0.3° |
| H10C | C10 | H10B | H10A | 120.0° | 120.0° |
