79V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | doub | 1.38Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.41Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.43Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.45Å | Aromatic |
| C04 | F21 | sing | 1.35Å | 1.34Å | |
| C05 | C07 | sing | 1.48Å | 1.50Å | |
| C07 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| O20 | C19 | sing | 1.43Å | 1.46Å | |
| C09 | C10 | sing | 1.38Å | 1.44Å | Aromatic |
| C10 | C13 | sing | 1.51Å | 1.56Å | |
| C19 | C14 | sing | 1.53Å | 1.49Å | |
| C13 | C14 | sing | 1.54Å | 1.56Å | |
| C13 | C16 | sing | 1.53Å | 1.56Å | |
| C14 | N15 | sing | 1.48Å | 1.56Å | |
| C16 | N15 | sing | 1.47Å | 1.52Å | |
| C16 | C17 | sing | 1.47Å | 1.48Å | |
| C17 | N18 | trip | 1.14Å | 1.17Å | |
| C19 | H1 | sing | 1.09Å | 1.10Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.08Å | 1.08Å | |
| C02 | H9 | sing | 1.08Å | 1.08Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| N15 | H14 | sing | 1.01Å | 1.00Å | |
| O20 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 119.7° | 120.3° |
| C02 | C01 | C06 | 119.9° | 120.2° |
| C02 | C01 | H8 | 120.0° | 119.9° |
| C01 | C02 | H9 | 120.2° | 119.9° |
| C02 | C03 | C04 | 120.4° | 120.1° |
| C03 | C02 | H9 | 120.1° | 119.8° |
| C02 | C03 | H10 | 119.8° | 120.0° |
| C01 | C06 | C05 | 122.5° | 119.9° |
| C06 | C01 | H8 | 120.1° | 119.9° |
| C01 | C06 | H11 | 118.7° | 120.1° |
| C03 | C04 | C05 | 120.1° | 119.9° |
| C03 | C04 | F21 | 119.4° | 120.1° |
| C04 | C03 | H10 | 119.8° | 120.0° |
| C06 | C05 | C04 | 117.3° | 119.7° |
| C06 | C05 | C07 | 121.8° | 120.1° |
| C05 | C06 | H11 | 118.8° | 120.0° |
| C05 | C04 | F21 | 120.5° | 120.1° |
| C04 | C05 | C07 | 120.7° | 120.2° |
| C05 | C07 | C12 | 119.7° | 120.1° |
| C05 | C07 | C08 | 123.3° | 120.1° |
| C12 | C07 | C08 | 116.9° | 119.7° |
| C07 | C12 | C11 | 122.2° | 119.9° |
| C07 | C12 | H6 | 118.9° | 120.0° |
| C07 | C08 | C09 | 121.2° | 119.9° |
| C07 | C08 | H12 | 119.4° | 120.0° |
| C12 | C11 | C10 | 121.8° | 120.1° |
| C12 | C11 | H5 | 119.1° | 120.0° |
| C11 | C12 | H6 | 118.9° | 120.1° |
| C08 | C09 | C10 | 121.8° | 120.1° |
| C09 | C08 | H12 | 119.4° | 120.0° |
| C08 | C09 | H13 | 119.1° | 119.9° |
| C11 | C10 | C09 | 116.0° | 120.3° |
| C11 | C10 | C13 | 120.5° | 119.8° |
| C10 | C11 | H5 | 119.1° | 119.9° |
| O20 | C19 | C14 | 113.6° | 109.5° |
| O20 | C19 | H1 | 108.4° | 109.5° |
| O20 | C19 | H2 | 108.4° | 109.5° |
| C19 | O20 | H16 | 109.5° | 114.0° |
| C09 | C10 | C13 | 123.4° | 119.9° |
| C10 | C09 | H13 | 119.1° | 119.9° |
| C10 | C13 | C14 | 123.0° | 114.2° |
| C10 | C13 | C16 | 120.5° | 114.2° |
| C10 | C13 | H7 | 107.6° | 113.3° |
| C19 | C14 | C13 | 122.3° | 113.5° |
| C19 | C14 | N15 | 112.2° | 113.5° |
| C14 | C19 | H1 | 108.4° | 109.5° |
| C14 | C19 | H2 | 108.4° | 109.4° |
| C19 | C14 | H4 | 111.5° | 112.8° |
| C14 | C13 | C16 | 88.7° | 83.6° |
| C13 | C14 | N15 | 87.2° | 87.9° |
| C13 | C14 | H4 | 110.5° | 113.6° |
| C14 | C13 | H7 | 107.6° | 114.2° |
| C13 | C16 | N15 | 88.4° | 88.0° |
| C13 | C16 | C17 | 117.0° | 113.5° |
| C13 | C16 | H3 | 111.5° | 113.5° |
| C16 | C13 | H7 | 107.6° | 114.3° |
| C14 | N15 | C16 | 90.0° | 87.8° |
| N15 | C14 | H4 | 110.5° | 113.4° |
| C14 | N15 | H14 | 114.1° | 111.0° |
| N15 | C16 | C17 | 113.2° | 113.5° |
| N15 | C16 | H3 | 112.0° | 113.4° |
| C16 | N15 | H14 | 114.1° | 111.0° |
| C16 | C17 | N18 | 178.3° | 179.9° |
| C17 | C16 | H3 | 112.6° | 112.7° |
| H1 | C19 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H9 | 180.0° | 180.0° |
| C02 | C01 | C06 | H8 | 180.0° | 179.7° |
| C01 | C02 | C03 | C04 | 0.3° | 0.0° |
| C02 | C01 | C06 | C05 | 1.0° | 0.0° |
| C01 | C02 | C03 | H10 | 179.7° | 180.0° |
| C02 | C01 | C06 | H11 | 179.0° | 179.7° |
| C03 | C02 | C01 | C06 | 0.2° | 0.0° |
| C02 | C03 | C04 | H10 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.7° | 0.0° |
| C02 | C03 | C04 | F21 | 179.9° | 180.0° |
| C03 | C02 | C01 | H8 | 179.8° | 179.8° |
| C01 | C06 | C05 | H11 | 180.0° | 179.8° |
| C01 | C06 | C05 | C04 | 1.9° | 0.0° |
| C01 | C06 | C05 | C07 | 178.0° | 180.0° |
| C06 | C01 | C02 | H9 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 1.7° | 0.0° |
| C03 | C04 | C05 | F21 | 179.4° | 180.0° |
| C03 | C04 | C05 | C07 | 177.8° | 180.0° |
| C04 | C03 | C02 | H9 | 179.7° | 180.0° |
| C06 | C05 | C04 | C07 | 176.1° | 180.0° |
| C06 | C05 | C04 | F21 | 178.9° | 180.0° |
| C06 | C05 | C07 | C12 | 54.2° | 50.0° |
| C06 | C05 | C07 | C08 | 127.8° | 130.0° |
| C05 | C06 | C01 | H8 | 179.0° | 179.7° |
| C04 | C05 | C07 | C12 | 121.7° | 130.0° |
| C04 | C05 | C07 | C08 | 56.2° | 50.0° |
| C05 | C04 | C03 | H10 | 179.3° | 180.0° |
| C04 | C05 | C06 | H11 | 178.1° | 179.7° |
| F21 | C04 | C05 | C07 | 2.8° | 0.0° |
| F21 | C04 | C03 | H10 | 0.1° | 0.0° |
| C05 | C07 | C12 | C08 | 178.1° | 179.9° |
| C05 | C07 | C12 | C11 | 178.6° | 180.0° |
| C05 | C07 | C08 | C09 | 178.9° | 179.8° |
| C05 | C07 | C12 | H6 | 1.5° | 0.1° |
| C07 | C05 | C06 | H11 | 2.0° | 0.3° |
| C05 | C07 | C08 | H12 | 1.1° | 0.1° |
| C07 | C12 | C11 | H6 | 180.0° | 180.0° |
| C12 | C07 | C08 | C09 | 0.8° | 0.3° |
| C07 | C12 | C11 | C10 | 1.2° | 0.0° |
| C07 | C12 | C11 | H5 | 178.8° | 180.0° |
| C12 | C07 | C08 | H12 | 179.2° | 180.0° |
| C08 | C07 | C12 | C11 | 0.4° | 0.0° |
| C07 | C08 | C09 | H12 | 180.0° | 179.7° |
| C07 | C08 | C09 | C10 | 0.4° | 0.5° |
| C08 | C07 | C12 | H6 | 179.6° | 180.0° |
| C07 | C08 | C09 | H13 | 179.6° | 180.0° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 2.3° | 0.2° |
| C12 | C11 | C10 | C13 | 177.8° | 180.0° |
| C08 | C09 | C10 | C11 | 1.9° | 0.5° |
| C08 | C09 | C10 | H13 | 180.0° | 179.5° |
| C08 | C09 | C10 | C13 | 177.3° | 179.8° |
| C11 | C10 | C09 | C13 | 175.4° | 179.8° |
| C11 | C10 | C13 | C14 | 54.9° | 105.3° |
| C11 | C10 | C13 | C16 | 165.4° | 160.8° |
| C10 | C11 | C12 | H6 | 178.8° | 180.0° |
| C11 | C10 | C13 | H7 | 70.8° | 27.6° |
| C11 | C10 | C09 | H13 | 178.1° | 180.0° |
| O20 | C19 | C14 | H1 | 120.6° | 120.0° |
| O20 | C19 | C14 | H2 | 120.6° | 120.0° |
| O20 | C19 | C14 | C13 | 31.8° | 177.1° |
| O20 | C19 | C14 | N15 | 69.5° | 84.5° |
| O20 | C19 | H1 | H2 | 118.1° | 120.0° |
| O20 | C19 | C14 | H4 | 165.9° | 46.2° |
| C09 | C10 | C13 | C14 | 129.9° | 74.9° |
| C09 | C10 | C13 | C16 | 19.4° | 18.9° |
| C09 | C10 | C11 | H5 | 177.7° | 179.8° |
| C09 | C10 | C13 | H7 | 104.3° | 152.1° |
| C10 | C09 | C08 | H12 | 179.6° | 179.8° |
| C10 | C13 | C14 | C19 | 29.2° | 27.1° |
| C10 | C13 | C14 | C16 | 126.1° | 113.6° |
| C10 | C13 | C14 | H7 | 125.8° | 132.5° |
| C10 | C13 | C16 | H7 | 123.8° | 132.7° |
| C10 | C13 | C14 | N15 | 143.7° | 87.6° |
| C10 | C13 | C16 | N15 | 146.2° | 87.6° |
| C10 | C13 | C16 | C17 | 98.5° | 157.6° |
| C10 | C13 | C16 | H3 | 33.1° | 27.2° |
| C10 | C13 | C14 | H4 | 105.3° | 157.7° |
| C13 | C10 | C11 | H5 | 2.2° | 0.0° |
| C13 | C10 | C09 | H13 | 2.7° | 0.2° |
| C19 | C14 | C13 | N15 | 114.6° | 114.7° |
| C19 | C14 | C13 | H4 | 134.5° | 130.5° |
| C19 | C14 | C13 | C16 | 97.0° | 140.8° |
| C19 | C14 | N15 | H4 | 125.2° | 130.4° |
| C19 | C14 | N15 | C16 | 105.9° | 141.8° |
| C14 | C19 | H1 | H2 | 118.1° | 120.0° |
| C19 | C14 | C13 | H7 | 155.0° | 105.4° |
| C19 | C14 | N15 | H14 | 10.7° | 30.1° |
| C14 | C19 | O20 | H16 | 180.0° | 180.0° |
| C14 | C13 | C16 | H7 | 108.1° | 113.7° |
| C13 | C14 | N15 | H4 | 110.9° | 114.9° |
| C14 | C13 | C16 | N15 | 18.0° | 26.0° |
| C14 | C13 | C16 | C17 | 133.3° | 88.8° |
| C13 | C14 | C19 | H1 | 152.4° | 62.9° |
| C13 | C14 | C19 | H2 | 88.8° | 57.1° |
| C14 | C13 | C16 | H3 | 95.1° | 140.8° |
| C13 | C14 | N15 | H14 | 134.6° | 84.7° |
| C13 | C16 | N15 | C17 | 118.8° | 114.8° |
| C13 | C16 | N15 | H3 | 112.6° | 114.8° |
| C13 | C16 | C17 | H3 | 131.1° | 130.8° |
| C13 | C16 | C17 | N18 | 7.8° | 5.8° |
| C16 | C13 | C14 | H4 | 128.5° | 88.7° |
| C13 | C16 | N15 | H14 | 134.6° | 84.6° |
| C14 | N15 | C16 | H14 | 116.6° | 111.6° |
| C14 | N15 | C16 | C17 | 136.8° | 87.8° |
| N15 | C14 | C19 | H1 | 51.1° | 35.5° |
| N15 | C14 | C19 | H2 | 169.9° | 155.5° |
| C14 | N15 | C16 | H3 | 94.6° | 141.8° |
| N15 | C14 | C13 | H7 | 90.5° | 139.9° |
| N15 | C16 | C17 | H3 | 128.4° | 130.7° |
| N15 | C16 | C17 | N18 | 92.8° | 104.2° |
| C16 | N15 | C14 | H4 | 129.0° | 87.9° |
| N15 | C16 | C13 | H7 | 90.0° | 139.7° |
| C17 | C16 | C13 | H7 | 25.3° | 24.9° |
| C17 | C16 | N15 | H14 | 106.6° | 160.5° |
| N18 | C17 | C16 | H3 | 138.9° | 125.1° |
| H1 | C19 | C14 | H4 | 73.5° | 166.2° |
| H1 | C19 | O20 | H16 | 59.4° | 60.0° |
| H2 | C19 | C14 | H4 | 45.3° | 73.8° |
| H2 | C19 | O20 | H16 | 59.4° | 60.1° |
| H3 | C16 | C13 | H7 | 156.9° | 105.5° |
| H3 | C16 | N15 | H14 | 22.0° | 30.2° |
| H4 | C14 | C13 | H7 | 20.4° | 25.1° |
| H4 | C14 | N15 | H14 | 114.5° | 160.4° |
| H5 | C11 | C12 | H6 | 1.2° | 0.0° |
| H8 | C01 | C02 | H9 | 0.1° | 0.3° |
| H8 | C01 | C06 | H11 | 1.0° | 0.0° |
| H9 | C02 | C03 | H10 | 0.2° | 0.0° |
| H12 | C08 | C09 | H13 | 0.4° | 0.3° |
