VZN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | N17 | doub | 1.22Å | 1.40Å | |
| O8 | C3 | sing | 1.36Å | 1.39Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| N17 | O15 | sing | 1.42Å | 1.41Å | |
| N17 | O21 | sing | 1.22Å | 1.41Å | |
| O15 | C16 | sing | 1.43Å | 1.40Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | O9 | sing | 1.36Å | 1.40Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| O9 | C10 | sing | 1.43Å | 1.39Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | N16 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| N16 | C11 | doub | 1.32Å | 1.32Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| O8 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | N17 | O15 | 108.0° | 120.0° |
| O18 | N17 | O21 | 108.2° | 120.0° |
| O8 | C3 | C2 | 120.3° | 120.1° |
| O8 | C3 | C4 | 119.5° | 120.0° |
| C3 | O8 | H16 | 109.5° | 114.0° |
| C1 | C2 | C3 | 124.0° | 120.0° |
| C1 | C2 | C7 | 114.7° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| O15 | N17 | O21 | 113.1° | 120.0° |
| N17 | O15 | C16 | 114.2° | 114.0° |
| O15 | C16 | C15 | 106.5° | 109.5° |
| O15 | C16 | H9 | 110.2° | 109.5° |
| O15 | C16 | H10 | 110.2° | 109.5° |
| C2 | C3 | C4 | 120.2° | 119.9° |
| C3 | C2 | C7 | 121.2° | 119.9° |
| C3 | C4 | C5 | 117.5° | 120.1° |
| C3 | C4 | H11 | 121.2° | 120.0° |
| C2 | C7 | O9 | 115.6° | 120.1° |
| C2 | C7 | C6 | 119.6° | 119.9° |
| C16 | C15 | C14 | 118.5° | 119.6° |
| C16 | C15 | N16 | 120.5° | 119.6° |
| C15 | C16 | H9 | 110.2° | 109.4° |
| C15 | C16 | H10 | 110.2° | 109.5° |
| C4 | C5 | C6 | 122.4° | 120.1° |
| C5 | C4 | H11 | 121.2° | 119.9° |
| C4 | C5 | H12 | 118.8° | 120.0° |
| O9 | C7 | C6 | 124.7° | 120.0° |
| C7 | O9 | C10 | 117.5° | 117.0° |
| C7 | C6 | C5 | 119.0° | 120.1° |
| C7 | C6 | H13 | 120.5° | 120.0° |
| O9 | C10 | C11 | 106.4° | 109.5° |
| O9 | C10 | H4 | 110.2° | 109.5° |
| O9 | C10 | H5 | 110.2° | 109.5° |
| C14 | C15 | N16 | 121.0° | 120.8° |
| C15 | C14 | C13 | 119.2° | 119.1° |
| C15 | C14 | H8 | 120.4° | 120.5° |
| C15 | N16 | C11 | 121.4° | 121.7° |
| C14 | C13 | C12 | 118.3° | 118.5° |
| C14 | C13 | H7 | 120.9° | 120.8° |
| C13 | C14 | H8 | 120.4° | 120.4° |
| N16 | C11 | C12 | 120.4° | 120.8° |
| N16 | C11 | C10 | 120.9° | 119.6° |
| C6 | C5 | H12 | 118.8° | 119.9° |
| C5 | C6 | H13 | 120.5° | 119.9° |
| C12 | C11 | C10 | 118.7° | 119.6° |
| C11 | C12 | C13 | 119.8° | 119.1° |
| C11 | C12 | H6 | 120.1° | 120.4° |
| C11 | C10 | H4 | 110.3° | 109.4° |
| C11 | C10 | H5 | 110.3° | 109.4° |
| C13 | C12 | H6 | 120.1° | 120.5° |
| C12 | C13 | H7 | 120.9° | 120.7° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | N17 | O15 | O21 | 119.7° | 180.0° |
| O18 | N17 | O15 | C16 | 139.7° | 180.0° |
| O8 | C3 | C2 | C1 | 0.6° | 0.1° |
| O8 | C3 | C2 | C4 | 179.8° | 180.0° |
| O8 | C3 | C2 | C7 | 179.8° | 179.8° |
| O8 | C3 | C4 | C5 | 179.9° | 180.0° |
| O8 | C3 | C4 | H11 | 0.1° | 0.0° |
| C1 | C2 | C3 | C7 | 179.2° | 179.7° |
| C1 | C2 | C3 | C4 | 179.6° | 179.9° |
| C1 | C2 | C7 | O9 | 1.2° | 0.0° |
| C1 | C2 | C7 | C6 | 179.6° | 179.8° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| N17 | O15 | C16 | C15 | 134.5° | 180.0° |
| N17 | O15 | C16 | H9 | 14.9° | 60.0° |
| N17 | O15 | C16 | H10 | 106.0° | 60.0° |
| O21 | N17 | O15 | C16 | 20.0° | 0.0° |
| O15 | C16 | C15 | H9 | 119.5° | 120.0° |
| O15 | C16 | C15 | H10 | 119.5° | 120.0° |
| O15 | C16 | C15 | C14 | 77.2° | 0.0° |
| O15 | C16 | C15 | N16 | 102.2° | 179.7° |
| O15 | C16 | H9 | H10 | 121.3° | 120.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C7 | O9 | 179.5° | 179.7° |
| C3 | C2 | C7 | C6 | 1.1° | 0.5° |
| C3 | C2 | C1 | H1 | 89.6° | 89.7° |
| C3 | C2 | C1 | H2 | 150.4° | 30.3° |
| C3 | C2 | C1 | H3 | 30.4° | 150.3° |
| C2 | C3 | C4 | H11 | 179.7° | 180.0° |
| C2 | C3 | O8 | H16 | 180.0° | 89.9° |
| C4 | C3 | C2 | C7 | 0.4° | 0.2° |
| C3 | C4 | C5 | H11 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C3 | C4 | C5 | H12 | 179.0° | 180.0° |
| C4 | C3 | O8 | H16 | 0.2° | 90.1° |
| C2 | C7 | O9 | C6 | 178.3° | 179.8° |
| C2 | C7 | O9 | C10 | 139.2° | 180.0° |
| C2 | C7 | C6 | C5 | 1.7° | 0.5° |
| C7 | C2 | C1 | H1 | 89.7° | 90.0° |
| C7 | C2 | C1 | H2 | 30.3° | 150.0° |
| C7 | C2 | C1 | H3 | 150.3° | 30.0° |
| C2 | C7 | C6 | H13 | 178.3° | 179.7° |
| C16 | C15 | C14 | N16 | 179.4° | 179.7° |
| C16 | C15 | C14 | C13 | 179.3° | 180.0° |
| C16 | C15 | N16 | C11 | 178.8° | 179.7° |
| C16 | C15 | C14 | H8 | 0.7° | 0.1° |
| C15 | C16 | H9 | H10 | 121.4° | 120.0° |
| C4 | C5 | C6 | C7 | 1.7° | 0.2° |
| C4 | C5 | C6 | H12 | 180.0° | 180.0° |
| C4 | C5 | C6 | H13 | 178.3° | 180.0° |
| O9 | C7 | C6 | C5 | 179.9° | 179.7° |
| C7 | O9 | C10 | C11 | 171.2° | 180.0° |
| C7 | O9 | C10 | H4 | 51.6° | 60.1° |
| C7 | O9 | C10 | H5 | 69.3° | 60.0° |
| O9 | C7 | C6 | H13 | 0.0° | 0.1° |
| C6 | C7 | O9 | C10 | 42.5° | 0.2° |
| C7 | C6 | C5 | H13 | 180.0° | 179.8° |
| C7 | C6 | C5 | H12 | 178.3° | 179.8° |
| O9 | C10 | C11 | N16 | 94.8° | 179.7° |
| O9 | C10 | C11 | C12 | 85.3° | 0.0° |
| O9 | C10 | C11 | H4 | 119.5° | 120.0° |
| O9 | C10 | C11 | H5 | 119.5° | 120.0° |
| O9 | C10 | H4 | H5 | 121.4° | 120.1° |
| C15 | C14 | C13 | H8 | 180.0° | 179.9° |
| C14 | C15 | N16 | C11 | 0.5° | 0.6° |
| C15 | C14 | C13 | C12 | 0.5° | 0.1° |
| C15 | C14 | C13 | H7 | 179.5° | 179.9° |
| C14 | C15 | C16 | H9 | 42.4° | 120.0° |
| C14 | C15 | C16 | H10 | 163.3° | 120.0° |
| N16 | C15 | C14 | C13 | 0.1° | 0.3° |
| C15 | N16 | C11 | C12 | 0.5° | 0.6° |
| C15 | N16 | C11 | C10 | 179.6° | 179.7° |
| N16 | C15 | C14 | H8 | 180.0° | 179.8° |
| N16 | C15 | C16 | H9 | 138.3° | 59.8° |
| N16 | C15 | C16 | H10 | 17.3° | 60.3° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | H6 | 179.5° | 180.0° |
| N16 | C11 | C12 | C10 | 179.9° | 179.7° |
| N16 | C11 | C12 | C13 | 0.1° | 0.3° |
| N16 | C11 | C10 | H4 | 24.7° | 60.3° |
| N16 | C11 | C10 | H5 | 145.7° | 59.7° |
| N16 | C11 | C12 | H6 | 180.0° | 179.8° |
| C6 | C5 | C4 | H11 | 179.0° | 180.0° |
| C11 | C12 | C13 | H6 | 180.0° | 179.9° |
| C12 | C11 | C10 | H4 | 155.2° | 120.0° |
| C12 | C11 | C10 | H5 | 34.2° | 120.0° |
| C11 | C12 | C13 | H7 | 179.4° | 179.9° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C11 | C10 | H4 | H5 | 121.5° | 120.0° |
| C10 | C11 | C12 | H6 | 0.1° | 0.1° |
| C12 | C13 | C14 | H8 | 179.5° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H6 | C12 | C13 | H7 | 0.5° | 0.0° |
| H7 | C13 | C14 | H8 | 0.5° | 0.0° |
| H11 | C4 | C5 | H12 | 1.0° | 0.0° |
| H12 | C5 | C6 | H13 | 1.7° | 0.0° |
