4VR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C16 | sing | 1.89Å | 1.93Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| N20 | C21 | doub | 1.32Å | 1.32Å | Aromatic |
| N20 | C10 | sing | 1.34Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C19 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.48Å | |
| N11 | C10 | sing | 1.39Å | 1.36Å | |
| N11 | C12 | sing | 1.47Å | 1.47Å | |
| N22 | C21 | sing | 1.38Å | 1.37Å | |
| N22 | C4 | sing | 1.36Å | 1.40Å | |
| C21 | N8 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | N9 | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | doub | 1.35Å | 1.34Å | |
| N8 | N9 | sing | 1.40Å | 1.37Å | Aromatic |
| N8 | C6 | sing | 1.34Å | 1.39Å | |
| C5 | C6 | sing | 1.41Å | 1.46Å | |
| C6 | O7 | doub | 1.22Å | 1.23Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| N11 | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| N22 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C16 | C15 | 119.0° | 120.1° |
| BR1 | C16 | C18 | 121.5° | 120.0° |
| C15 | C16 | C18 | 119.5° | 119.9° |
| C16 | C15 | C14 | 121.1° | 120.0° |
| C16 | C15 | H14 | 119.5° | 120.0° |
| C16 | C18 | C19 | 119.9° | 120.0° |
| C16 | C18 | H15 | 120.0° | 120.0° |
| C15 | C14 | C13 | 119.1° | 120.0° |
| C15 | C14 | H13 | 120.5° | 120.0° |
| C14 | C15 | H14 | 119.4° | 120.0° |
| C18 | C19 | C13 | 119.7° | 120.0° |
| C19 | C18 | H15 | 120.1° | 120.0° |
| C18 | C19 | H16 | 120.2° | 120.0° |
| C14 | C13 | C19 | 120.7° | 120.0° |
| C14 | C13 | C12 | 117.2° | 120.0° |
| C13 | C14 | H13 | 120.5° | 120.0° |
| C21 | N20 | C10 | 101.8° | 109.7° |
| N20 | C21 | N22 | 129.1° | 132.3° |
| N20 | C21 | N8 | 111.1° | 107.7° |
| N20 | C10 | N11 | 117.9° | 125.4° |
| N20 | C10 | N9 | 115.7° | 109.2° |
| C1 | C2 | C3 | 113.0° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 108.6° | 109.5° |
| C1 | C2 | H5 | 108.6° | 109.5° |
| C2 | C3 | C4 | 111.4° | 109.4° |
| C3 | C2 | H4 | 108.6° | 109.5° |
| C3 | C2 | H5 | 108.6° | 109.5° |
| C2 | C3 | H6 | 109.0° | 109.5° |
| C2 | C3 | H7 | 109.0° | 109.5° |
| C19 | C13 | C12 | 122.0° | 120.0° |
| C13 | C19 | H16 | 120.2° | 120.0° |
| C13 | C12 | N11 | 106.4° | 109.5° |
| C13 | C12 | H11 | 110.2° | 109.5° |
| C13 | C12 | H12 | 110.2° | 109.5° |
| C10 | N11 | C12 | 121.2° | 120.0° |
| N11 | C10 | N9 | 126.4° | 125.4° |
| C10 | N11 | H10 | 106.4° | 120.0° |
| C12 | N11 | H10 | 106.5° | 120.0° |
| N11 | C12 | H11 | 110.2° | 109.5° |
| N11 | C12 | H12 | 110.2° | 109.4° |
| C21 | N22 | C4 | 119.6° | 120.3° |
| N22 | C21 | N8 | 119.8° | 120.0° |
| C21 | N22 | H9 | 120.2° | 119.9° |
| N22 | C4 | C3 | 117.4° | 120.0° |
| N22 | C4 | C5 | 119.4° | 120.0° |
| C4 | N22 | H9 | 120.2° | 119.8° |
| C21 | N8 | N9 | 109.7° | 106.5° |
| C21 | N8 | C6 | 125.2° | 120.5° |
| C10 | N9 | N8 | 101.7° | 106.9° |
| C3 | C4 | C5 | 123.2° | 120.0° |
| C4 | C3 | H6 | 109.0° | 109.4° |
| C4 | C3 | H7 | 109.0° | 109.5° |
| C4 | C5 | C6 | 123.9° | 119.5° |
| C4 | C5 | H8 | 118.1° | 120.2° |
| N9 | N8 | C6 | 125.1° | 133.0° |
| N8 | C6 | C5 | 112.1° | 119.7° |
| N8 | C6 | O7 | 121.8° | 120.2° |
| C5 | C6 | O7 | 126.1° | 120.1° |
| C6 | C5 | H8 | 118.1° | 120.3° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C16 | C15 | C18 | 179.6° | 180.0° |
| BR1 | C16 | C15 | C14 | 180.0° | 180.0° |
| BR1 | C16 | C18 | C19 | 179.4° | 179.8° |
| BR1 | C16 | C15 | H14 | 0.0° | 0.1° |
| BR1 | C16 | C18 | H15 | 0.5° | 0.0° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C15 | C16 | C18 | C19 | 1.0° | 0.2° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C16 | C15 | C14 | H13 | 180.0° | 179.9° |
| C15 | C16 | C18 | H15 | 179.1° | 180.0° |
| C18 | C16 | C15 | C14 | 0.4° | 0.0° |
| C16 | C18 | C19 | H15 | 180.0° | 179.8° |
| C16 | C18 | C19 | C13 | 1.0° | 0.5° |
| C18 | C16 | C15 | H14 | 179.6° | 180.0° |
| C16 | C18 | C19 | H16 | 179.0° | 180.0° |
| C15 | C14 | C13 | H13 | 180.0° | 179.9° |
| C15 | C14 | C13 | C19 | 0.1° | 0.3° |
| C15 | C14 | C13 | C12 | 177.6° | 180.0° |
| C18 | C19 | C13 | C14 | 0.6° | 0.5° |
| C18 | C19 | C13 | H16 | 180.0° | 179.6° |
| C18 | C19 | C13 | C12 | 178.0° | 179.8° |
| C14 | C13 | C19 | C12 | 177.4° | 179.7° |
| C14 | C13 | C12 | N11 | 76.6° | 90.0° |
| C14 | C13 | C12 | H11 | 42.9° | 29.9° |
| C14 | C13 | C12 | H12 | 163.9° | 150.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C14 | C13 | C19 | H16 | 179.4° | 179.9° |
| C21 | N20 | C10 | N11 | 179.3° | 180.0° |
| N20 | C21 | N22 | N8 | 179.1° | 179.8° |
| N20 | C21 | N22 | C4 | 179.0° | 179.8° |
| C21 | N20 | C10 | N9 | 0.5° | 0.0° |
| N20 | C21 | N8 | N9 | 1.1° | 0.0° |
| N20 | C21 | N8 | C6 | 179.5° | 180.0° |
| N20 | C21 | N22 | H9 | 1.0° | 0.1° |
| N20 | C10 | N11 | N9 | 179.7° | 180.0° |
| N20 | C10 | N11 | C12 | 173.1° | 179.9° |
| C10 | N20 | C21 | N22 | 179.9° | 179.8° |
| C10 | N20 | C21 | N8 | 0.9° | 0.0° |
| N20 | C10 | N9 | N8 | 0.2° | 0.0° |
| N20 | C10 | N11 | H10 | 51.5° | 0.0° |
| C1 | C2 | C3 | H4 | 120.5° | 120.0° |
| C1 | C2 | C3 | H5 | 120.5° | 120.0° |
| C1 | C2 | C3 | C4 | 54.6° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 118.4° | 120.0° |
| C1 | C2 | C3 | H6 | 174.9° | 60.0° |
| C1 | C2 | C3 | H7 | 65.7° | 60.0° |
| C2 | C3 | C4 | N22 | 67.5° | 85.3° |
| C2 | C3 | C4 | H6 | 120.3° | 120.0° |
| C2 | C3 | C4 | H7 | 120.3° | 120.0° |
| C2 | C3 | C4 | C5 | 112.3° | 95.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H4 | H5 | 118.4° | 120.1° |
| C2 | C3 | H6 | H7 | 119.1° | 120.0° |
| C19 | C13 | C12 | N11 | 100.9° | 90.2° |
| C19 | C13 | C12 | H11 | 139.6° | 149.8° |
| C19 | C13 | C12 | H12 | 18.6° | 29.7° |
| C19 | C13 | C14 | H13 | 180.0° | 179.8° |
| C13 | C19 | C18 | H15 | 179.0° | 179.8° |
| C13 | C12 | N11 | C10 | 154.5° | 180.0° |
| C13 | C12 | N11 | H11 | 119.5° | 120.0° |
| C13 | C12 | N11 | H12 | 119.5° | 120.0° |
| C13 | C12 | N11 | H10 | 32.8° | 0.0° |
| C13 | C12 | H11 | H12 | 121.4° | 120.0° |
| C12 | C13 | C14 | H13 | 2.5° | 0.1° |
| C12 | C13 | C19 | H16 | 2.0° | 0.2° |
| C10 | N11 | C12 | H10 | 121.6° | 180.0° |
| N11 | C10 | N9 | N8 | 179.9° | 180.0° |
| C10 | N11 | C12 | H11 | 34.9° | 60.0° |
| C10 | N11 | C12 | H12 | 86.0° | 60.0° |
| C12 | N11 | C10 | N9 | 7.1° | 0.0° |
| N11 | C12 | H11 | H12 | 121.4° | 120.0° |
| C21 | N22 | C4 | H9 | 180.0° | 179.9° |
| C21 | N22 | C4 | C3 | 179.7° | 179.8° |
| C21 | N22 | C4 | C5 | 0.1° | 0.5° |
| N22 | C21 | N8 | N9 | 179.6° | 179.8° |
| N22 | C21 | N8 | C6 | 0.2° | 0.2° |
| C4 | N22 | C21 | N8 | 0.1° | 0.4° |
| N22 | C4 | C3 | C5 | 179.8° | 179.7° |
| N22 | C4 | C5 | C6 | 0.3° | 0.2° |
| N22 | C4 | C3 | H6 | 52.7° | 154.7° |
| N22 | C4 | C3 | H7 | 172.2° | 34.7° |
| N22 | C4 | C5 | H8 | 179.7° | 179.8° |
| C21 | N8 | N9 | C10 | 0.8° | 0.0° |
| C21 | N8 | N9 | C6 | 179.3° | 180.0° |
| C21 | N8 | C6 | C5 | 0.6° | 0.1° |
| C21 | N8 | C6 | O7 | 179.2° | 180.0° |
| N8 | C21 | N22 | H9 | 179.9° | 179.7° |
| C10 | N9 | N8 | C6 | 179.9° | 180.0° |
| N9 | C10 | N11 | H10 | 128.8° | 180.0° |
| C3 | C4 | C5 | C6 | 179.9° | 179.9° |
| C4 | C3 | C2 | H4 | 65.9° | 60.0° |
| C4 | C3 | C2 | H5 | 175.1° | 60.0° |
| C4 | C3 | H6 | H7 | 119.1° | 120.0° |
| C3 | C4 | C5 | H8 | 0.1° | 0.0° |
| C3 | C4 | N22 | H9 | 0.3° | 0.0° |
| C4 | C5 | C6 | N8 | 0.6° | 0.1° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | O7 | 179.2° | 180.0° |
| C5 | C4 | C3 | H6 | 127.4° | 25.0° |
| C5 | C4 | C3 | H7 | 8.0° | 145.0° |
| C5 | C4 | N22 | H9 | 179.9° | 179.7° |
| N9 | N8 | C6 | C5 | 179.8° | 180.0° |
| N9 | N8 | C6 | O7 | 0.0° | 0.0° |
| N8 | C6 | C5 | O7 | 179.8° | 179.9° |
| N8 | C6 | C5 | H8 | 179.4° | 180.0° |
| O7 | C6 | C5 | H8 | 0.8° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 59.5° | 60.0° |
| H1 | C1 | C2 | H5 | 59.5° | 180.0° |
| H2 | C1 | C2 | H4 | 60.5° | 180.0° |
| H2 | C1 | C2 | H5 | 179.5° | 60.0° |
| H3 | C1 | C2 | H4 | 179.5° | 60.0° |
| H3 | C1 | C2 | H5 | 60.5° | 60.0° |
| H4 | C2 | C3 | H6 | 54.4° | 180.0° |
| H4 | C2 | C3 | H7 | 173.8° | 60.0° |
| H5 | C2 | C3 | H6 | 64.6° | 60.0° |
| H5 | C2 | C3 | H7 | 54.8° | 180.0° |
| H10 | N11 | C12 | H11 | 86.7° | 120.0° |
| H10 | N11 | C12 | H12 | 152.3° | 120.0° |
| H13 | C14 | C15 | H14 | 0.1° | 0.0° |
| H15 | C18 | C19 | H16 | 1.0° | 0.2° |
