V3B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C12 | sing | 1.47Å | 1.52Å | |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | N02 | sing | 1.46Å | 1.45Å | |
| C09 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.48Å | 1.54Å | |
| C18 | C17 | sing | 1.54Å | 1.53Å | |
| C18 | N04 | sing | 1.47Å | 1.46Å | |
| C17 | N07 | sing | 1.47Å | 1.46Å | |
| C08 | N07 | sing | 1.35Å | 1.47Å | |
| C08 | O16 | doub | 1.22Å | 1.19Å | |
| N02 | C01 | sing | 1.46Å | 1.45Å | |
| N02 | C03 | sing | 1.35Å | 1.47Å | |
| N07 | C06 | sing | 1.47Å | 1.45Å | |
| N04 | C03 | sing | 1.35Å | 1.46Å | |
| N04 | C05 | sing | 1.47Å | 1.45Å | |
| C03 | O19 | doub | 1.22Å | 1.18Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | O1 | doub | 1.21Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C12 | C11 | 121.1° | 120.0° |
| C15 | C12 | C13 | 118.3° | 120.0° |
| C12 | C15 | H12 | 122.9° | 120.0° |
| C12 | C15 | O1 | 114.3° | 120.0° |
| C12 | C11 | C10 | 120.2° | 120.0° |
| C11 | C12 | C13 | 120.6° | 120.0° |
| C12 | C11 | H9 | 119.9° | 120.1° |
| C11 | C10 | C09 | 119.2° | 120.0° |
| C11 | C10 | H8 | 120.4° | 120.0° |
| C10 | C11 | H9 | 119.9° | 120.0° |
| C12 | C13 | C14 | 119.2° | 120.0° |
| C12 | C13 | H10 | 120.4° | 120.0° |
| C10 | C09 | C14 | 120.1° | 120.1° |
| C10 | C09 | C08 | 121.9° | 119.9° |
| C09 | C10 | H8 | 120.3° | 120.0° |
| C13 | C14 | C09 | 120.7° | 120.0° |
| C14 | C13 | H10 | 120.4° | 120.0° |
| C13 | C14 | H11 | 119.7° | 120.0° |
| C20 | N02 | C01 | 116.9° | 120.0° |
| C20 | N02 | C03 | 126.1° | 120.0° |
| N02 | C20 | H19 | 109.5° | 109.5° |
| N02 | C20 | H20 | 109.5° | 109.5° |
| N02 | C20 | H21 | 109.5° | 109.5° |
| C14 | C09 | C08 | 118.0° | 120.0° |
| C09 | C14 | H11 | 119.7° | 120.0° |
| C09 | C08 | N07 | 120.0° | 120.0° |
| C09 | C08 | O16 | 119.6° | 120.0° |
| C17 | C18 | N04 | 114.9° | 108.5° |
| C18 | C17 | N07 | 114.9° | 108.7° |
| C18 | C17 | H15 | 108.1° | 109.7° |
| C18 | C17 | H16 | 108.1° | 109.6° |
| C17 | C18 | H17 | 108.1° | 109.6° |
| C17 | C18 | H18 | 108.1° | 109.6° |
| C18 | N04 | C03 | 130.3° | 120.6° |
| C18 | N04 | C05 | 110.4° | 118.8° |
| N04 | C18 | H17 | 108.1° | 109.8° |
| N04 | C18 | H18 | 108.1° | 109.5° |
| C17 | N07 | C08 | 124.4° | 120.6° |
| C17 | N07 | C06 | 112.1° | 118.8° |
| N07 | C17 | H15 | 108.1° | 109.6° |
| N07 | C17 | H16 | 108.1° | 109.6° |
| N07 | C08 | O16 | 120.3° | 120.0° |
| C08 | N07 | C06 | 123.5° | 120.6° |
| C01 | N02 | C03 | 117.0° | 120.0° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.5° | 109.4° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| N02 | C03 | N04 | 129.1° | 120.0° |
| N02 | C03 | O19 | 115.8° | 120.0° |
| N07 | C06 | C05 | 110.3° | 108.6° |
| N07 | C06 | H6 | 109.2° | 109.6° |
| N07 | C06 | H7 | 109.3° | 109.7° |
| C03 | N04 | C05 | 119.3° | 120.6° |
| N04 | C03 | O19 | 115.1° | 119.9° |
| N04 | C05 | C06 | 109.4° | 108.7° |
| N04 | C05 | H4 | 109.5° | 109.6° |
| N04 | C05 | H5 | 109.5° | 109.6° |
| C06 | C05 | H4 | 109.5° | 109.6° |
| C06 | C05 | H5 | 109.5° | 109.6° |
| C05 | C06 | H6 | 109.2° | 109.7° |
| C05 | C06 | H7 | 109.2° | 109.6° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C05 | H5 | 109.5° | 109.7° |
| H6 | C06 | H7 | 109.5° | 109.5° |
| H12 | C15 | O1 | 122.8° | 120.0° |
| H15 | C17 | H16 | 109.5° | 109.6° |
| H17 | C18 | H18 | 109.5° | 109.7° |
| H19 | C20 | H20 | 109.4° | 109.4° |
| H19 | C20 | H21 | 109.4° | 109.5° |
| H20 | C20 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C12 | C11 | C13 | 179.7° | 180.0° |
| C15 | C12 | C11 | C10 | 179.9° | 180.0° |
| C15 | C12 | C13 | C14 | 179.7° | 179.9° |
| C15 | C12 | C11 | H9 | 0.1° | 0.0° |
| C15 | C12 | C13 | H10 | 0.3° | 0.1° |
| C12 | C15 | H12 | O1 | 180.0° | 180.0° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.4° | 0.1° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C12 | C11 | C10 | H8 | 179.6° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 179.9° |
| C11 | C12 | C15 | H12 | 152.0° | 180.0° |
| C11 | C12 | C15 | O1 | 28.0° | 0.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | C09 | H8 | 180.0° | 179.9° |
| C11 | C10 | C09 | C14 | 1.1° | 0.1° |
| C11 | C10 | C09 | C08 | 179.7° | 179.8° |
| C12 | C13 | C14 | H10 | 180.0° | 179.9° |
| C12 | C13 | C14 | C09 | 0.8° | 0.0° |
| C13 | C12 | C11 | H9 | 179.8° | 180.0° |
| C12 | C13 | C14 | H11 | 179.2° | 179.8° |
| C13 | C12 | C15 | H12 | 27.7° | 0.0° |
| C13 | C12 | C15 | O1 | 152.3° | 180.0° |
| C10 | C09 | C14 | C13 | 1.3° | 0.0° |
| C10 | C09 | C14 | C08 | 178.6° | 179.7° |
| C10 | C09 | C08 | N07 | 118.5° | 48.0° |
| C10 | C09 | C08 | O16 | 62.8° | 132.1° |
| C09 | C10 | C11 | H9 | 179.6° | 179.9° |
| C10 | C09 | C14 | H11 | 178.7° | 179.7° |
| C13 | C14 | C09 | H11 | 180.0° | 179.8° |
| C13 | C14 | C09 | C08 | 179.9° | 179.7° |
| C20 | N02 | C01 | C03 | 179.8° | 180.0° |
| C20 | N02 | C03 | N04 | 0.1° | 167.5° |
| C20 | N02 | C03 | O19 | 179.8° | 12.5° |
| C20 | N02 | C01 | H1 | 180.0° | 85.4° |
| C20 | N02 | C01 | H2 | 60.0° | 154.6° |
| C20 | N02 | C01 | H3 | 60.0° | 34.6° |
| N02 | C20 | H19 | H20 | 120.0° | 120.0° |
| N02 | C20 | H19 | H21 | 120.0° | 120.0° |
| N02 | C20 | H20 | H21 | 120.0° | 120.0° |
| C14 | C09 | C08 | N07 | 63.0° | 132.4° |
| C14 | C09 | C08 | O16 | 115.7° | 47.6° |
| C14 | C09 | C10 | H8 | 178.9° | 180.0° |
| C09 | C14 | C13 | H10 | 179.2° | 179.9° |
| C09 | C08 | N07 | C17 | 1.6° | 4.3° |
| C09 | C08 | N07 | O16 | 178.7° | 180.0° |
| C09 | C08 | N07 | C06 | 179.2° | 175.7° |
| C08 | C09 | C10 | H8 | 0.3° | 0.3° |
| C08 | C09 | C14 | H11 | 0.1° | 0.1° |
| C17 | C18 | N04 | H17 | 120.8° | 119.8° |
| C17 | C18 | N04 | H18 | 120.8° | 119.6° |
| C18 | C17 | N07 | H15 | 120.8° | 119.8° |
| C18 | C17 | N07 | H16 | 120.8° | 119.8° |
| C18 | C17 | N07 | C08 | 150.9° | 124.9° |
| C18 | C17 | N07 | C06 | 28.3° | 55.1° |
| C17 | C18 | N04 | C03 | 173.7° | 125.0° |
| C17 | C18 | N04 | C05 | 6.2° | 55.1° |
| C18 | C17 | H15 | H16 | 117.5° | 120.4° |
| C17 | C18 | H17 | H18 | 117.6° | 120.4° |
| N04 | C18 | C17 | N07 | 48.8° | 49.3° |
| C18 | N04 | C03 | N02 | 0.3° | 18.4° |
| C18 | N04 | C03 | C05 | 179.9° | 179.9° |
| C18 | N04 | C03 | O19 | 179.8° | 161.6° |
| C18 | N04 | C05 | C06 | 49.8° | 55.3° |
| C18 | N04 | C05 | H4 | 70.2° | 64.5° |
| C18 | N04 | C05 | H5 | 169.8° | 175.1° |
| N04 | C18 | C17 | H15 | 169.5° | 169.1° |
| N04 | C18 | C17 | H16 | 72.0° | 70.5° |
| N04 | C18 | H17 | H18 | 117.5° | 120.4° |
| C17 | N07 | C08 | C06 | 179.2° | 180.0° |
| C17 | N07 | C08 | O16 | 179.7° | 175.8° |
| C17 | N07 | C06 | C05 | 27.2° | 55.3° |
| C17 | N07 | C06 | H6 | 92.9° | 64.6° |
| C17 | N07 | C06 | H7 | 147.4° | 175.1° |
| N07 | C17 | H15 | H16 | 117.5° | 120.4° |
| N07 | C17 | C18 | H17 | 169.5° | 169.2° |
| N07 | C17 | C18 | H18 | 72.0° | 70.3° |
| C08 | N07 | C06 | C05 | 153.5° | 124.7° |
| C08 | N07 | C06 | H6 | 86.4° | 115.4° |
| C08 | N07 | C06 | H7 | 33.4° | 4.9° |
| C08 | N07 | C17 | H15 | 30.1° | 5.0° |
| C08 | N07 | C17 | H16 | 88.2° | 115.3° |
| O16 | C08 | N07 | C06 | 0.5° | 4.2° |
| C01 | N02 | C03 | N04 | 179.9° | 12.5° |
| C01 | N02 | C03 | O19 | 0.0° | 167.6° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | N02 | C20 | H19 | 180.0° | 90.1° |
| C01 | N02 | C20 | H20 | 60.0° | 150.0° |
| C01 | N02 | C20 | H21 | 60.0° | 29.9° |
| N02 | C03 | N04 | O19 | 179.9° | 180.0° |
| N02 | C03 | N04 | C05 | 179.9° | 161.6° |
| C03 | N02 | C01 | H1 | 0.2° | 94.6° |
| C03 | N02 | C01 | H2 | 120.2° | 25.4° |
| C03 | N02 | C01 | H3 | 119.8° | 145.4° |
| C03 | N02 | C20 | H19 | 0.2° | 89.9° |
| C03 | N02 | C20 | H20 | 119.8° | 30.0° |
| C03 | N02 | C20 | H21 | 120.2° | 150.0° |
| N07 | C06 | C05 | N04 | 71.1° | 49.6° |
| N07 | C06 | C05 | H6 | 120.1° | 119.8° |
| N07 | C06 | C05 | H7 | 120.2° | 119.9° |
| N07 | C06 | C05 | H4 | 48.8° | 70.3° |
| N07 | C06 | C05 | H5 | 168.9° | 169.3° |
| N07 | C06 | H6 | H7 | 119.6° | 120.5° |
| C06 | N07 | C17 | H15 | 149.1° | 175.0° |
| C06 | N07 | C17 | H16 | 92.5° | 64.7° |
| C03 | N04 | C05 | C06 | 130.3° | 124.7° |
| C03 | N04 | C05 | H4 | 109.7° | 115.5° |
| C03 | N04 | C05 | H5 | 10.3° | 4.9° |
| C03 | N04 | C18 | H17 | 52.9° | 5.2° |
| C03 | N04 | C18 | H18 | 65.5° | 115.4° |
| C05 | N04 | C03 | O19 | 0.1° | 18.5° |
| N04 | C05 | C06 | H4 | 120.0° | 119.8° |
| N04 | C05 | C06 | H5 | 120.0° | 119.8° |
| N04 | C05 | H4 | H5 | 120.1° | 120.4° |
| N04 | C05 | C06 | H6 | 49.0° | 70.3° |
| N04 | C05 | C06 | H7 | 168.7° | 169.4° |
| C05 | N04 | C18 | H17 | 127.0° | 174.9° |
| C05 | N04 | C18 | H18 | 114.6° | 64.5° |
| C06 | C05 | H4 | H5 | 120.0° | 120.4° |
| C05 | C06 | H6 | H7 | 119.6° | 120.3° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C05 | C06 | H6 | 168.9° | 169.9° |
| H4 | C05 | C06 | H7 | 71.4° | 49.6° |
| H5 | C05 | C06 | H6 | 71.0° | 49.5° |
| H5 | C05 | C06 | H7 | 48.7° | 70.8° |
| H8 | C10 | C11 | H9 | 0.4° | 0.0° |
| H10 | C13 | C14 | H11 | 0.8° | 0.4° |
| H15 | C17 | C18 | H17 | 69.7° | 71.0° |
| H15 | C17 | C18 | H18 | 48.8° | 49.5° |
| H16 | C17 | C18 | H17 | 48.7° | 49.4° |
| H16 | C17 | C18 | H18 | 167.2° | 169.9° |
| H19 | C20 | H20 | H21 | 120.0° | 120.0° |
