A1CC2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| N07 | C08 | doub | 1.32Å | 1.36Å | Aromatic |
| N07 | C06 | sing | 1.35Å | 1.32Å | Aromatic |
| F01 | C02 | sing | 1.35Å | 1.36Å | |
| N09 | C08 | sing | 1.34Å | 1.36Å | Aromatic |
| N09 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| C02 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | N13 | sing | 1.38Å | 1.30Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.38Å | |
| C05 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| N13 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| N13 | C12 | sing | 1.37Å | 1.36Å | Aromatic |
| C14 | N15 | sing | 1.40Å | 1.46Å | |
| C11 | C12 | doub | 1.35Å | 1.39Å | Aromatic |
| N15 | C16 | sing | 1.47Å | 1.46Å | |
| C16 | C21 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.08Å | 1.08Å | |
| C04 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| N15 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C03 | C02 | 119.9° | 120.1° |
| C03 | C04 | C05 | 120.1° | 119.9° |
| C04 | C03 | H12 | 120.0° | 119.9° |
| C03 | C04 | H13 | 120.0° | 120.1° |
| C03 | C02 | F01 | 119.9° | 119.9° |
| C03 | C02 | C23 | 120.1° | 120.2° |
| C02 | C03 | H12 | 120.1° | 120.0° |
| C04 | C05 | C06 | 119.3° | 120.1° |
| C04 | C05 | C22 | 120.1° | 119.8° |
| C05 | C04 | H13 | 119.9° | 120.0° |
| C08 | N07 | C06 | 108.4° | 109.4° |
| N07 | C08 | N09 | 129.1° | 131.5° |
| N07 | C08 | N13 | 109.5° | 108.4° |
| N07 | C06 | C05 | 125.2° | 126.0° |
| N07 | C06 | C14 | 107.0° | 108.0° |
| F01 | C02 | C23 | 120.0° | 119.9° |
| C08 | N09 | C10 | 120.4° | 120.9° |
| N09 | C08 | N13 | 121.5° | 120.0° |
| N09 | C10 | C11 | 119.2° | 120.5° |
| N09 | C10 | H1 | 120.4° | 119.7° |
| C02 | C23 | C22 | 120.0° | 120.1° |
| C02 | C23 | H18 | 120.0° | 120.0° |
| C08 | N13 | C14 | 108.5° | 107.5° |
| C08 | N13 | C12 | 121.7° | 120.1° |
| C06 | C05 | C22 | 120.6° | 120.1° |
| C05 | C06 | C14 | 127.8° | 126.0° |
| C05 | C22 | C23 | 119.8° | 119.9° |
| C05 | C22 | H17 | 120.1° | 120.1° |
| C10 | C11 | C12 | 119.2° | 119.4° |
| C11 | C10 | H1 | 120.4° | 119.8° |
| C10 | C11 | H2 | 120.4° | 120.3° |
| C06 | C14 | N13 | 106.7° | 106.8° |
| C06 | C14 | N15 | 127.8° | 126.6° |
| C23 | C22 | H17 | 120.1° | 120.0° |
| C22 | C23 | H18 | 120.0° | 119.9° |
| C14 | N13 | C12 | 129.8° | 132.4° |
| N13 | C14 | N15 | 125.5° | 126.6° |
| N13 | C12 | C11 | 118.0° | 119.0° |
| N13 | C12 | H14 | 121.0° | 120.5° |
| C14 | N15 | C16 | 120.7° | 111.0° |
| C14 | N15 | H19 | 106.6° | 111.0° |
| C12 | C11 | H2 | 120.4° | 120.3° |
| C11 | C12 | H14 | 121.0° | 120.4° |
| N15 | C16 | C21 | 109.7° | 109.5° |
| N15 | C16 | C17 | 109.2° | 109.5° |
| N15 | C16 | H3 | 108.9° | 109.5° |
| C16 | N15 | H19 | 106.6° | 111.0° |
| C21 | C16 | C17 | 112.9° | 109.5° |
| C16 | C21 | C20 | 112.6° | 109.5° |
| C21 | C16 | H3 | 108.0° | 109.5° |
| C16 | C21 | H15 | 108.7° | 109.4° |
| C16 | C21 | H16 | 108.7° | 109.5° |
| C16 | C17 | C18 | 112.7° | 109.5° |
| C17 | C16 | H3 | 108.0° | 109.4° |
| C16 | C17 | H4 | 108.6° | 109.5° |
| C16 | C17 | H5 | 108.6° | 109.4° |
| C21 | C20 | C19 | 112.0° | 109.5° |
| C21 | C20 | H10 | 108.8° | 109.5° |
| C21 | C20 | H11 | 108.9° | 109.5° |
| C20 | C21 | H15 | 108.7° | 109.5° |
| C20 | C21 | H16 | 108.7° | 109.5° |
| C17 | C18 | C19 | 112.0° | 109.5° |
| C18 | C17 | H4 | 108.7° | 109.5° |
| C18 | C17 | H5 | 108.7° | 109.5° |
| C17 | C18 | H6 | 108.8° | 109.5° |
| C17 | C18 | H7 | 108.8° | 109.5° |
| C20 | C19 | C18 | 111.4° | 109.5° |
| C20 | C19 | H8 | 109.0° | 109.5° |
| C20 | C19 | H9 | 109.0° | 109.5° |
| C19 | C20 | H10 | 108.8° | 109.5° |
| C19 | C20 | H11 | 108.8° | 109.5° |
| C19 | C18 | H6 | 108.8° | 109.4° |
| C19 | C18 | H7 | 108.9° | 109.5° |
| C18 | C19 | H8 | 109.0° | 109.5° |
| C18 | C19 | H9 | 109.0° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.5° | 109.5° |
| H8 | C19 | H9 | 109.5° | 109.4° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C03 | C02 | H12 | 180.0° | 180.0° |
| C03 | C04 | C05 | H13 | 180.0° | 180.0° |
| C04 | C03 | C02 | F01 | 180.0° | 179.7° |
| C04 | C03 | C02 | C23 | 0.1° | 0.0° |
| C03 | C04 | C05 | C06 | 179.9° | 180.0° |
| C03 | C04 | C05 | C22 | 0.1° | 0.1° |
| C02 | C03 | C04 | C05 | 0.0° | 0.1° |
| C03 | C02 | F01 | C23 | 180.0° | 179.7° |
| C03 | C02 | C23 | C22 | 0.0° | 0.0° |
| C02 | C03 | C04 | H13 | 180.0° | 180.0° |
| C03 | C02 | C23 | H18 | 179.9° | 180.0° |
| C04 | C05 | C06 | N07 | 51.9° | 35.0° |
| C04 | C05 | C06 | C22 | 179.8° | 179.9° |
| C04 | C05 | C06 | C14 | 128.2° | 145.0° |
| C04 | C05 | C22 | C23 | 0.2° | 0.1° |
| C05 | C04 | C03 | H12 | 179.9° | 180.0° |
| C04 | C05 | C22 | H17 | 179.8° | 180.0° |
| N07 | C08 | N09 | N13 | 180.0° | 180.0° |
| N07 | C08 | N09 | C10 | 180.0° | 179.5° |
| C08 | N07 | C06 | C05 | 180.0° | 180.0° |
| C08 | N07 | C06 | C14 | 0.0° | 0.0° |
| N07 | C08 | N13 | C14 | 0.0° | 0.0° |
| N07 | C08 | N13 | C12 | 180.0° | 179.3° |
| C06 | N07 | C08 | N09 | 180.0° | 180.0° |
| C06 | N07 | C08 | N13 | 0.0° | 0.0° |
| N07 | C06 | C05 | C14 | 179.9° | 180.0° |
| N07 | C06 | C05 | C22 | 127.9° | 145.0° |
| N07 | C06 | C14 | N13 | 0.0° | 0.0° |
| N07 | C06 | C14 | N15 | 180.0° | 179.9° |
| F01 | C02 | C23 | C22 | 180.0° | 179.7° |
| F01 | C02 | C03 | H12 | 0.1° | 0.3° |
| F01 | C02 | C23 | H18 | 0.1° | 0.3° |
| C08 | N09 | C10 | C11 | 0.1° | 0.0° |
| N09 | C08 | N13 | C14 | 180.0° | 180.0° |
| N09 | C08 | N13 | C12 | 0.0° | 0.7° |
| C08 | N09 | C10 | H1 | 179.9° | 179.7° |
| C10 | N09 | C08 | N13 | 0.0° | 0.5° |
| N09 | C10 | C11 | H1 | 180.0° | 179.6° |
| N09 | C10 | C11 | C12 | 0.1° | 0.3° |
| N09 | C10 | C11 | H2 | 179.8° | 179.8° |
| C02 | C23 | C22 | C05 | 0.2° | 0.1° |
| C02 | C23 | C22 | H18 | 180.0° | 180.0° |
| C23 | C02 | C03 | H12 | 179.9° | 180.0° |
| C02 | C23 | C22 | H17 | 179.9° | 180.0° |
| C08 | N13 | C14 | C06 | 0.0° | 0.0° |
| C08 | N13 | C14 | C12 | 180.0° | 179.2° |
| C08 | N13 | C14 | N15 | 180.0° | 179.9° |
| C08 | N13 | C12 | C11 | 0.0° | 0.4° |
| C08 | N13 | C12 | H14 | 180.0° | 179.5° |
| C06 | C05 | C22 | C23 | 179.9° | 180.0° |
| C05 | C06 | C14 | N13 | 180.0° | 180.0° |
| C05 | C06 | C14 | N15 | 0.1° | 0.1° |
| C06 | C05 | C04 | H13 | 0.1° | 0.0° |
| C06 | C05 | C22 | H17 | 0.1° | 0.1° |
| C22 | C05 | C06 | C14 | 52.0° | 35.0° |
| C05 | C22 | C23 | H17 | 180.0° | 179.9° |
| C22 | C05 | C04 | H13 | 179.9° | 180.0° |
| C05 | C22 | C23 | H18 | 179.8° | 180.0° |
| C10 | C11 | C12 | N13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H2 | 180.0° | 179.9° |
| C10 | C11 | C12 | H14 | 179.9° | 180.0° |
| C06 | C14 | N13 | N15 | 179.9° | 179.9° |
| C06 | C14 | N13 | C12 | 180.0° | 179.1° |
| C06 | C14 | N15 | C16 | 58.9° | 172.4° |
| C06 | C14 | N15 | H19 | 62.7° | 63.6° |
| C14 | N13 | C12 | C11 | 180.0° | 179.5° |
| N13 | C14 | N15 | C16 | 121.1° | 7.7° |
| C14 | N13 | C12 | H14 | 0.0° | 0.4° |
| N13 | C14 | N15 | H19 | 117.4° | 116.3° |
| C12 | N13 | C14 | N15 | 0.0° | 0.8° |
| N13 | C12 | C11 | H14 | 180.0° | 179.9° |
| N13 | C12 | C11 | H2 | 179.9° | 180.0° |
| C14 | N15 | C16 | H19 | 121.6° | 123.9° |
| C14 | N15 | C16 | C21 | 71.6° | 154.6° |
| C14 | N15 | C16 | C17 | 164.1° | 85.4° |
| C14 | N15 | C16 | H3 | 46.4° | 34.6° |
| C12 | C11 | C10 | H1 | 179.9° | 179.9° |
| N15 | C16 | C21 | C17 | 122.1° | 120.0° |
| N15 | C16 | C21 | H3 | 118.6° | 120.0° |
| N15 | C16 | C17 | H3 | 118.3° | 120.0° |
| N15 | C16 | C21 | C20 | 72.5° | 180.0° |
| N15 | C16 | C17 | C18 | 72.9° | 180.0° |
| N15 | C16 | C17 | H4 | 166.6° | 60.0° |
| N15 | C16 | C17 | H5 | 47.6° | 60.0° |
| N15 | C16 | C21 | H15 | 48.0° | 60.0° |
| N15 | C16 | C21 | H16 | 167.1° | 60.0° |
| C21 | C16 | C17 | H3 | 119.3° | 120.0° |
| C16 | C21 | C20 | H15 | 120.5° | 120.0° |
| C16 | C21 | C20 | H16 | 120.5° | 120.0° |
| C21 | C16 | C17 | C18 | 49.5° | 60.0° |
| C16 | C21 | C20 | C19 | 52.5° | 60.0° |
| C21 | C16 | C17 | H4 | 71.0° | 180.0° |
| C21 | C16 | C17 | H5 | 170.0° | 60.0° |
| C16 | C21 | C20 | H10 | 67.9° | 60.0° |
| C16 | C21 | C20 | H11 | 172.9° | 180.0° |
| C16 | C21 | H15 | H16 | 118.6° | 120.0° |
| C21 | C16 | N15 | H19 | 166.8° | 81.5° |
| C17 | C16 | C21 | C20 | 49.6° | 60.0° |
| C16 | C17 | C18 | H4 | 120.5° | 120.0° |
| C16 | C17 | C18 | H5 | 120.5° | 120.0° |
| C16 | C17 | C18 | C19 | 52.2° | 60.0° |
| C16 | C17 | H4 | H5 | 118.5° | 120.0° |
| C16 | C17 | C18 | H6 | 172.6° | 60.0° |
| C16 | C17 | C18 | H7 | 68.2° | 180.0° |
| C17 | C16 | C21 | H15 | 170.1° | 60.0° |
| C17 | C16 | C21 | H16 | 70.8° | 180.0° |
| C17 | C16 | N15 | H19 | 42.6° | 38.6° |
| C21 | C20 | C19 | H10 | 120.4° | 120.0° |
| C21 | C20 | C19 | H11 | 120.4° | 120.0° |
| C21 | C20 | C19 | C18 | 55.1° | 60.0° |
| C20 | C21 | C16 | H3 | 169.0° | 60.0° |
| C21 | C20 | C19 | H8 | 175.4° | 180.0° |
| C21 | C20 | C19 | H9 | 65.2° | 60.0° |
| C21 | C20 | H10 | H11 | 118.9° | 120.0° |
| C20 | C21 | H15 | H16 | 118.5° | 120.0° |
| C17 | C18 | C19 | C20 | 54.9° | 60.0° |
| C17 | C18 | C19 | H6 | 120.4° | 120.0° |
| C17 | C18 | C19 | H7 | 120.4° | 120.0° |
| C18 | C17 | C16 | H3 | 168.8° | 60.0° |
| C18 | C17 | H4 | H5 | 118.5° | 120.0° |
| C17 | C18 | H6 | H7 | 118.8° | 120.0° |
| C17 | C18 | C19 | H8 | 175.2° | 180.0° |
| C17 | C18 | C19 | H9 | 65.4° | 60.0° |
| C20 | C19 | C18 | H8 | 120.3° | 120.0° |
| C20 | C19 | C18 | H9 | 120.3° | 120.0° |
| C20 | C19 | C18 | H6 | 175.3° | 60.0° |
| C20 | C19 | C18 | H7 | 65.5° | 180.0° |
| C20 | C19 | H8 | H9 | 119.1° | 120.0° |
| C19 | C20 | H10 | H11 | 118.8° | 120.0° |
| C19 | C20 | C21 | H15 | 173.0° | 60.0° |
| C19 | C20 | C21 | H16 | 67.9° | 180.0° |
| C19 | C18 | C17 | H4 | 68.3° | 180.0° |
| C19 | C18 | C17 | H5 | 172.7° | 60.0° |
| C19 | C18 | H6 | H7 | 118.9° | 120.0° |
| C18 | C19 | H8 | H9 | 119.1° | 120.0° |
| C18 | C19 | C20 | H10 | 65.3° | 60.0° |
| C18 | C19 | C20 | H11 | 175.4° | 180.0° |
| H1 | C10 | C11 | H2 | 0.1° | 0.1° |
| H2 | C11 | C12 | H14 | 0.1° | 0.1° |
| H3 | C16 | C17 | H4 | 48.3° | 60.0° |
| H3 | C16 | C17 | H5 | 70.7° | NaN° |
| H3 | C16 | C21 | H15 | 70.6° | 180.0° |
| H3 | C16 | C21 | H16 | 48.5° | 60.0° |
| H3 | C16 | N15 | H19 | 75.1° | 158.5° |
| H4 | C17 | C18 | H6 | 52.1° | 60.0° |
| H4 | C17 | C18 | H7 | 171.3° | 60.0° |
| H5 | C17 | C18 | H6 | 66.9° | 180.0° |
| H5 | C17 | C18 | H7 | 52.3° | 60.0° |
| H6 | C18 | C19 | H8 | 64.4° | 60.0° |
| H6 | C18 | C19 | H9 | 55.0° | 180.0° |
| H7 | C18 | C19 | H8 | 54.8° | 59.9° |
| H7 | C18 | C19 | H9 | 174.2° | 60.0° |
| H8 | C19 | C20 | H10 | 55.0° | 60.0° |
| H8 | C19 | C20 | H11 | 64.3° | 60.0° |
| H9 | C19 | C20 | H10 | 174.4° | 180.0° |
| H9 | C19 | C20 | H11 | 55.2° | 60.0° |
| H10 | C20 | C21 | H15 | 52.7° | 180.0° |
| H10 | C20 | C21 | H16 | 171.7° | 60.0° |
| H11 | C20 | C21 | H15 | 66.6° | 60.0° |
| H11 | C20 | C21 | H16 | 52.4° | 60.0° |
| H12 | C03 | C04 | H13 | 0.1° | 0.0° |
| H17 | C22 | C23 | H18 | 0.2° | 0.0° |
