VGG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | C22 | sing | 1.53Å | 1.54Å | |
| C19 | N7 | sing | 1.47Å | 1.51Å | |
| N7 | N8 | sing | 1.40Å | 1.26Å | Aromatic |
| N7 | C3 | sing | 1.36Å | 1.34Å | Aromatic |
| N8 | C9 | doub | 1.30Å | 1.35Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| N2 | C1 | doub | 1.31Å | 1.32Å | Aromatic |
| C1 | N6 | sing | 1.32Å | 1.32Å | Aromatic |
| N6 | C5 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | N10 | sing | 1.38Å | 1.33Å | |
| C5 | C4 | sing | 1.41Å | 1.37Å | Aromatic |
| C4 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C18 | sing | 1.51Å | 1.56Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N10 | H102 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C21 | 109.0° | 109.5° |
| C20 | C19 | C22 | 109.6° | 109.5° |
| C20 | C19 | N7 | 113.5° | 109.4° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| C19 | C20 | H202 | 109.5° | 109.5° |
| C19 | C20 | H203 | 109.5° | 109.4° |
| C21 | C19 | C22 | 111.1° | 109.5° |
| C21 | C19 | N7 | 104.8° | 109.5° |
| C19 | C21 | H211 | 109.5° | 109.5° |
| C19 | C21 | H212 | 109.5° | 109.5° |
| C19 | C21 | H213 | 109.5° | 109.5° |
| C22 | C19 | N7 | 108.8° | 109.5° |
| C19 | C22 | H221 | 109.5° | 109.5° |
| C19 | C22 | H222 | 109.5° | 109.5° |
| C19 | C22 | H223 | 109.5° | 109.4° |
| C19 | N7 | N8 | 123.0° | 125.9° |
| C19 | N7 | C3 | 124.9° | 125.9° |
| N8 | N7 | C3 | 112.0° | 108.2° |
| N7 | N8 | C9 | 109.5° | 109.7° |
| N7 | C3 | N2 | 134.4° | 134.6° |
| N7 | C3 | C4 | 106.9° | 106.6° |
| N8 | C9 | C4 | 107.5° | 108.5° |
| N8 | C9 | C11 | 121.4° | 125.8° |
| N2 | C3 | C4 | 118.7° | 118.9° |
| C3 | N2 | C1 | 119.1° | 120.7° |
| C3 | C4 | C5 | 119.8° | 118.3° |
| C3 | C4 | C9 | 104.1° | 107.0° |
| N2 | C1 | N6 | 123.7° | 122.7° |
| N2 | C1 | H1 | 118.1° | 118.7° |
| C1 | N6 | C5 | 119.9° | 121.2° |
| N6 | C1 | H1 | 118.1° | 118.6° |
| N6 | C5 | N10 | 118.4° | 120.8° |
| N6 | C5 | C4 | 118.9° | 118.4° |
| N10 | C5 | C4 | 122.7° | 120.8° |
| C5 | N10 | H101 | 109.5° | 120.0° |
| C5 | N10 | H102 | 109.5° | 120.0° |
| C5 | C4 | C9 | 136.1° | 134.7° |
| C4 | C9 | C11 | 131.1° | 125.7° |
| C9 | C11 | C12 | 116.7° | 109.5° |
| C9 | C11 | H111 | 107.1° | 109.5° |
| C9 | C11 | H112 | 105.5° | 109.4° |
| C11 | C12 | C13 | 117.1° | 120.0° |
| C11 | C12 | C17 | 123.7° | 120.0° |
| C12 | C11 | H111 | 107.1° | 109.5° |
| C12 | C11 | H112 | 105.4° | 109.5° |
| C13 | C12 | C17 | 119.2° | 120.1° |
| C12 | C13 | C14 | 121.0° | 120.0° |
| C12 | C13 | H13 | 119.5° | 120.0° |
| C12 | C17 | C16 | 120.0° | 120.0° |
| C12 | C17 | H17 | 120.0° | 120.1° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C13 | C14 | C18 | 119.7° | 120.0° |
| C14 | C13 | H13 | 119.5° | 120.0° |
| C17 | C16 | C15 | 119.6° | 120.0° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C17 | C16 | H16 | 120.2° | 120.0° |
| C16 | C15 | C14 | 120.1° | 120.0° |
| C15 | C16 | H16 | 120.2° | 120.0° |
| C16 | C15 | H15 | 120.0° | 120.0° |
| C15 | C14 | C18 | 120.2° | 120.0° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| C14 | C18 | H181 | 109.5° | 109.5° |
| C14 | C18 | H182 | 109.5° | 109.5° |
| C14 | C18 | H183 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.4° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.4° | 109.5° |
| H211 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.4° | 109.5° |
| H221 | C22 | H223 | 109.5° | 109.4° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| H101 | N10 | H102 | 109.5° | 120.0° |
| H111 | C11 | H112 | 115.4° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H181 | C18 | H183 | 109.4° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C21 | C22 | 120.9° | 120.0° |
| C20 | C19 | C21 | N7 | 121.8° | 120.0° |
| C20 | C19 | C22 | N7 | 124.6° | 120.0° |
| C20 | C19 | N7 | N8 | 129.3° | 0.0° |
| C20 | C19 | N7 | C3 | 52.6° | 179.8° |
| C19 | C20 | H201 | H202 | 120.0° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C19 | C20 | H202 | H203 | 120.0° | 120.0° |
| C20 | C19 | C21 | H211 | 134.4° | 60.0° |
| C20 | C19 | C21 | H212 | 14.4° | 179.9° |
| C20 | C19 | C21 | H213 | 105.6° | 60.0° |
| C20 | C19 | C22 | H221 | 45.8° | 59.9° |
| C20 | C19 | C22 | H222 | 74.2° | 180.0° |
| C20 | C19 | C22 | H223 | 165.8° | 60.0° |
| C21 | C19 | C22 | N7 | 114.9° | 120.0° |
| C21 | C19 | N7 | N8 | 111.9° | 120.0° |
| C21 | C19 | N7 | C3 | 66.2° | 59.8° |
| C21 | C19 | C20 | H201 | 68.6° | 60.0° |
| C21 | C19 | C20 | H202 | 171.4° | 180.0° |
| C21 | C19 | C20 | H203 | 51.4° | 60.0° |
| C19 | C21 | H211 | H212 | 120.0° | 120.0° |
| C19 | C21 | H211 | H213 | 120.0° | 120.0° |
| C19 | C21 | H212 | H213 | 120.0° | 120.0° |
| C21 | C19 | C22 | H221 | 166.4° | 180.0° |
| C21 | C19 | C22 | H222 | 46.4° | 60.0° |
| C21 | C19 | C22 | H223 | 73.6° | 60.1° |
| C22 | C19 | N7 | N8 | 7.1° | 120.0° |
| C22 | C19 | N7 | C3 | 174.8° | 60.2° |
| C22 | C19 | C20 | H201 | 53.3° | 180.0° |
| C22 | C19 | C20 | H202 | 66.7° | 60.0° |
| C22 | C19 | C20 | H203 | 173.2° | 60.0° |
| C22 | C19 | C21 | H211 | 13.5° | 60.0° |
| C22 | C19 | C21 | H212 | 106.5° | 60.0° |
| C22 | C19 | C21 | H213 | 133.5° | 179.9° |
| C19 | C22 | H221 | H222 | 120.0° | 120.0° |
| C19 | C22 | H221 | H223 | 120.0° | 119.9° |
| C19 | C22 | H222 | H223 | 120.0° | 120.0° |
| C19 | N7 | N8 | C3 | 178.3° | 179.8° |
| C19 | N7 | N8 | C9 | 178.5° | 180.0° |
| C19 | N7 | C3 | N2 | 2.4° | 0.1° |
| C19 | N7 | C3 | C4 | 179.0° | 180.0° |
| N7 | C19 | C20 | H201 | 175.1° | 60.0° |
| N7 | C19 | C20 | H202 | 55.1° | 60.0° |
| N7 | C19 | C20 | H203 | 65.0° | 180.0° |
| N7 | C19 | C21 | H211 | 103.8° | 180.0° |
| N7 | C19 | C21 | H212 | 136.2° | 60.0° |
| N7 | C19 | C21 | H213 | 16.2° | 59.9° |
| N7 | C19 | C22 | H221 | 78.8° | 60.0° |
| N7 | C19 | C22 | H222 | 161.3° | 60.0° |
| N7 | C19 | C22 | H223 | 41.2° | 179.9° |
| N8 | N7 | C3 | N2 | 179.3° | 179.7° |
| N8 | N7 | C3 | C4 | 0.7° | 0.2° |
| N7 | N8 | C9 | C4 | 0.5° | 0.1° |
| N7 | N8 | C9 | C11 | 178.3° | 180.0° |
| C3 | N7 | N8 | C9 | 0.1° | 0.2° |
| N7 | C3 | N2 | C4 | 178.5° | 179.9° |
| N7 | C3 | N2 | C1 | 179.5° | 180.0° |
| N7 | C3 | C4 | C5 | 179.3° | 179.9° |
| N7 | C3 | C4 | C9 | 1.0° | 0.1° |
| N8 | C9 | C4 | C3 | 0.9° | 0.0° |
| N8 | C9 | C4 | C5 | 178.7° | 179.8° |
| N8 | C9 | C4 | C11 | 178.7° | 179.9° |
| N8 | C9 | C11 | C12 | 108.7° | 83.5° |
| N8 | C9 | C11 | H111 | 11.3° | 156.4° |
| N8 | C9 | C11 | H112 | 134.7° | 36.5° |
| C3 | N2 | C1 | N6 | 0.5° | 0.1° |
| N2 | C3 | C4 | C5 | 1.9° | 0.0° |
| N2 | C3 | C4 | C9 | 179.8° | 179.8° |
| C3 | N2 | C1 | H1 | 179.5° | 180.0° |
| C4 | C3 | N2 | C1 | 1.0° | 0.1° |
| C3 | C4 | C5 | N6 | 1.3° | 0.0° |
| C3 | C4 | C5 | N10 | 178.0° | 180.0° |
| C3 | C4 | C5 | C9 | 177.6° | 179.8° |
| C3 | C4 | C9 | C11 | 177.7° | 179.9° |
| N2 | C1 | N6 | H1 | 180.0° | 179.9° |
| N2 | C1 | N6 | C5 | 1.1° | 0.1° |
| C1 | N6 | C5 | N10 | 179.5° | 180.0° |
| C1 | N6 | C5 | C4 | 0.2° | 0.1° |
| N6 | C5 | N10 | C4 | 179.3° | 180.0° |
| N6 | C5 | C4 | C9 | 178.8° | 179.8° |
| C5 | N6 | C1 | H1 | 178.9° | 180.0° |
| N6 | C5 | N10 | H101 | 40.5° | 6.2° |
| N6 | C5 | N10 | H102 | 160.5° | 173.9° |
| N10 | C5 | C4 | C9 | 0.4° | 0.2° |
| C5 | N10 | H101 | H102 | 120.0° | 179.9° |
| C5 | C4 | C9 | C11 | 0.1° | 0.1° |
| C4 | C5 | N10 | H101 | 140.2° | 173.8° |
| C4 | C5 | N10 | H102 | 20.2° | 6.1° |
| C4 | C9 | C11 | C12 | 72.8° | 96.4° |
| C4 | C9 | C11 | H111 | 167.2° | 23.7° |
| C4 | C9 | C11 | H112 | 43.9° | 143.6° |
| C9 | C11 | C12 | H111 | 120.0° | 120.1° |
| C9 | C11 | C12 | H112 | 116.6° | 120.0° |
| C9 | C11 | C12 | C13 | 166.5° | 90.0° |
| C9 | C11 | C12 | C17 | 14.7° | 90.2° |
| C9 | C11 | H111 | H112 | 117.0° | 119.9° |
| C11 | C12 | C13 | C17 | 178.9° | 179.8° |
| C11 | C12 | C13 | C14 | 179.5° | 180.0° |
| C11 | C12 | C17 | C16 | 180.0° | 180.0° |
| C12 | C11 | H111 | H112 | 117.0° | 120.0° |
| C11 | C12 | C13 | H13 | 0.5° | 0.0° |
| C11 | C12 | C17 | H17 | 0.1° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C12 | C17 | C16 | 1.2° | 0.2° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C12 | C13 | C14 | C18 | 179.5° | 180.0° |
| C13 | C12 | C11 | H111 | 46.5° | 30.1° |
| C13 | C12 | C11 | H112 | 76.9° | 150.0° |
| C13 | C12 | C17 | H17 | 178.8° | 179.7° |
| C17 | C12 | C13 | C14 | 0.6° | 0.2° |
| C12 | C17 | C16 | H17 | 180.0° | 179.9° |
| C12 | C17 | C16 | C15 | 0.9° | 0.1° |
| C17 | C12 | C11 | H111 | 134.7° | 149.7° |
| C17 | C12 | C11 | H112 | 102.0° | 29.8° |
| C17 | C12 | C13 | H13 | 179.4° | 179.8° |
| C12 | C17 | C16 | H16 | 179.1° | 179.9° |
| C13 | C14 | C15 | C16 | 0.6° | 0.3° |
| C13 | C14 | C15 | C18 | 179.2° | 180.0° |
| C13 | C14 | C15 | H15 | 179.3° | 180.0° |
| C13 | C14 | C18 | H181 | 140.5° | 90.0° |
| C13 | C14 | C18 | H182 | 99.5° | 150.0° |
| C13 | C14 | C18 | H183 | 20.6° | 30.0° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.4° |
| C17 | C16 | C15 | H15 | 179.9° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.6° |
| C16 | C15 | C14 | C18 | 179.9° | 179.7° |
| C15 | C16 | C17 | H17 | 179.1° | 180.0° |
| C15 | C14 | C13 | H13 | 179.7° | 180.0° |
| C14 | C15 | C16 | H16 | 179.9° | 179.7° |
| C15 | C14 | C18 | H181 | 40.2° | 90.0° |
| C15 | C14 | C18 | H182 | 79.7° | 29.9° |
| C15 | C14 | C18 | H183 | 160.2° | 150.0° |
| C18 | C14 | C13 | H13 | 0.5° | 0.0° |
| C18 | C14 | C15 | H15 | 0.1° | 0.0° |
| C14 | C18 | H181 | H182 | 120.0° | 120.0° |
| C14 | C18 | H181 | H183 | 120.0° | 120.0° |
| C14 | C18 | H182 | H183 | 120.0° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H211 | C21 | H212 | H213 | 119.9° | 120.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| H17 | C17 | C16 | H16 | 0.9° | 0.0° |
| H16 | C16 | C15 | H15 | 0.1° | 0.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
