A1B72
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.51Å | 1.57Å | |
| C16 | C17 | sing | 1.54Å | 1.50Å | |
| C15 | C14 | sing | 1.54Å | 1.54Å | |
| C17 | C18 | sing | 1.54Å | 1.54Å | |
| C14 | N13 | sing | 1.40Å | 1.35Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| N13 | C19 | sing | 1.48Å | 1.38Å | |
| N13 | C11 | sing | 1.47Å | 1.38Å | |
| C11 | C12 | sing | 1.53Å | 1.58Å | |
| C11 | C10 | sing | 1.51Å | 1.58Å | |
| O20 | C10 | doub | 1.21Å | 1.24Å | |
| C10 | C07 | sing | 1.42Å | 1.56Å | |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C02 | sing | 1.48Å | 1.46Å | Aromatic |
| C08 | N09 | sing | 1.35Å | 1.34Å | Aromatic |
| C02 | C01 | doub | 1.39Å | 1.45Å | Aromatic |
| C02 | C03 | sing | 1.40Å | 1.38Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.42Å | Aromatic |
| N09 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.45Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.43Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| N09 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 112.7° | 112.6° |
| C16 | C15 | C14 | 112.1° | 109.1° |
| C16 | C15 | H1 | 108.8° | 109.5° |
| C16 | C15 | H2 | 108.8° | 109.6° |
| C15 | C16 | H16 | 108.7° | 108.9° |
| C15 | C16 | H17 | 108.7° | 108.9° |
| C16 | C17 | C18 | 113.6° | 112.0° |
| C16 | C17 | H3 | 108.4° | 109.0° |
| C16 | C17 | H4 | 108.4° | 108.9° |
| C17 | C16 | H16 | 108.7° | 108.8° |
| C17 | C16 | H17 | 108.7° | 108.8° |
| C15 | C14 | N13 | 113.3° | 111.8° |
| C14 | C15 | H1 | 108.8° | 109.6° |
| C14 | C15 | H2 | 108.8° | 109.5° |
| C15 | C14 | H14 | 108.5° | 109.0° |
| C15 | C14 | H15 | 108.5° | 109.0° |
| C17 | C18 | C19 | 113.8° | 111.6° |
| C18 | C17 | H3 | 108.4° | 109.0° |
| C18 | C17 | H4 | 108.4° | 108.9° |
| C17 | C18 | H18 | 108.3° | 109.1° |
| C17 | C18 | H19 | 108.4° | 109.0° |
| C14 | N13 | C19 | 113.1° | 114.8° |
| C14 | N13 | C11 | 109.9° | 111.0° |
| N13 | C14 | H14 | 108.5° | 109.0° |
| N13 | C14 | H15 | 108.5° | 109.1° |
| C18 | C19 | N13 | 114.1° | 108.0° |
| C19 | C18 | H18 | 108.4° | 109.0° |
| C19 | C18 | H19 | 108.4° | 109.0° |
| C18 | C19 | H20 | 108.3° | 109.8° |
| C18 | C19 | H21 | 108.3° | 109.7° |
| C19 | N13 | C11 | 113.8° | 111.0° |
| N13 | C19 | H20 | 108.3° | 109.8° |
| N13 | C19 | H21 | 108.3° | 109.8° |
| N13 | C11 | C12 | 108.3° | 109.5° |
| N13 | C11 | C10 | 113.6° | 109.4° |
| N13 | C11 | H10 | 108.6° | 109.4° |
| C12 | C11 | C10 | 113.7° | 109.5° |
| C12 | C11 | H10 | 106.1° | 109.5° |
| C11 | C12 | H11 | 109.5° | 109.4° |
| C11 | C12 | H12 | 109.5° | 109.4° |
| C11 | C12 | H13 | 109.5° | 109.4° |
| C11 | C10 | O20 | 117.8° | 120.0° |
| C11 | C10 | C07 | 125.8° | 120.0° |
| C10 | C11 | H10 | 106.1° | 109.5° |
| O20 | C10 | C07 | 116.4° | 120.0° |
| C10 | C07 | C08 | 130.9° | 126.9° |
| C10 | C07 | C02 | 123.7° | 126.9° |
| C08 | C07 | C02 | 105.4° | 106.2° |
| C07 | C08 | N09 | 109.3° | 109.6° |
| C07 | C08 | H9 | 125.3° | 125.2° |
| C07 | C02 | C01 | 133.3° | 134.0° |
| C07 | C02 | C03 | 106.8° | 105.8° |
| C08 | N09 | C03 | 110.0° | 110.7° |
| N09 | C08 | H9 | 125.3° | 125.2° |
| C08 | N09 | H22 | 125.0° | 124.6° |
| C01 | C02 | C03 | 119.9° | 120.2° |
| C02 | C01 | C06 | 120.3° | 119.6° |
| C02 | C01 | H5 | 119.9° | 120.2° |
| C02 | C03 | N09 | 108.5° | 107.7° |
| C02 | C03 | C04 | 119.8° | 119.3° |
| C01 | C06 | C05 | 119.9° | 120.3° |
| C06 | C01 | H5 | 119.8° | 120.2° |
| C01 | C06 | H8 | 120.0° | 119.9° |
| N09 | C03 | C04 | 131.7° | 133.0° |
| C03 | N09 | H22 | 125.0° | 124.7° |
| C03 | C04 | C05 | 120.1° | 119.9° |
| C03 | C04 | H6 | 120.0° | 120.0° |
| C06 | C05 | C04 | 120.0° | 120.6° |
| C06 | C05 | H7 | 120.0° | 119.7° |
| C05 | C06 | H8 | 120.0° | 119.8° |
| C05 | C04 | H6 | 120.0° | 120.1° |
| C04 | C05 | H7 | 120.0° | 119.6° |
| H1 | C15 | H2 | 109.4° | 109.5° |
| H3 | C17 | H4 | 109.5° | 109.0° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H11 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.4° | 108.9° |
| H16 | C16 | H17 | 109.5° | 108.8° |
| H18 | C18 | H19 | 109.5° | 109.0° |
| H20 | C19 | H21 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H16 | 120.5° | 120.8° |
| C15 | C16 | C17 | H17 | 120.5° | 120.8° |
| C16 | C15 | C14 | H1 | 120.4° | 119.9° |
| C16 | C15 | C14 | H2 | 120.4° | 119.9° |
| C15 | C16 | C17 | C18 | 75.4° | 41.5° |
| C16 | C15 | C14 | N13 | 60.0° | 77.4° |
| C16 | C15 | H1 | H2 | 118.8° | 120.2° |
| C15 | C16 | C17 | H3 | 45.2° | 79.2° |
| C15 | C16 | C17 | H4 | 164.0° | 162.0° |
| C16 | C15 | C14 | H14 | 60.6° | 43.2° |
| C16 | C15 | C14 | H15 | 179.4° | 161.9° |
| C15 | C16 | H16 | H17 | 118.5° | 118.5° |
| C17 | C16 | C15 | C14 | 81.4° | 93.0° |
| C16 | C17 | C18 | H3 | 120.6° | 120.7° |
| C16 | C17 | C18 | H4 | 120.6° | 120.5° |
| C16 | C17 | C18 | C19 | 13.4° | 40.9° |
| C17 | C16 | C15 | H1 | 158.2° | 26.9° |
| C17 | C16 | C15 | H2 | 38.9° | 147.1° |
| C16 | C17 | H3 | H4 | 118.1° | 118.7° |
| C17 | C16 | H16 | H17 | 118.5° | 118.4° |
| C16 | C17 | C18 | H18 | 134.0° | 79.6° |
| C16 | C17 | C18 | H19 | 107.3° | 161.5° |
| C15 | C14 | N13 | H14 | 120.6° | 120.6° |
| C15 | C14 | N13 | H15 | 120.6° | 120.7° |
| C15 | C14 | N13 | C19 | 72.2° | 62.3° |
| C15 | C14 | N13 | C11 | 159.5° | 170.9° |
| C14 | C15 | H1 | H2 | 118.8° | 120.2° |
| C15 | C14 | H14 | H15 | 118.3° | 118.9° |
| C14 | C15 | C16 | H16 | 158.1° | 146.2° |
| C14 | C15 | C16 | H17 | 39.1° | 27.8° |
| C17 | C18 | C19 | H18 | 120.6° | 120.6° |
| C17 | C18 | C19 | H19 | 120.6° | 120.5° |
| C17 | C18 | C19 | N13 | 64.2° | 95.1° |
| C18 | C17 | H3 | H4 | 118.1° | 118.8° |
| C18 | C17 | C16 | H16 | 164.1° | 162.3° |
| C18 | C17 | C16 | H17 | 45.0° | 79.3° |
| C17 | C18 | H18 | H19 | 118.0° | 118.9° |
| C17 | C18 | C19 | H20 | 175.1° | 145.3° |
| C17 | C18 | C19 | H21 | 56.4° | 24.7° |
| C14 | N13 | C19 | C18 | 99.1° | 82.8° |
| C14 | N13 | C19 | C11 | 126.3° | 126.8° |
| C14 | N13 | C11 | C12 | 107.4° | 60.0° |
| C14 | N13 | C11 | C10 | 125.1° | 180.0° |
| N13 | C14 | C15 | H1 | 179.6° | 42.5° |
| N13 | C14 | C15 | H2 | 60.4° | 162.7° |
| C14 | N13 | C11 | H10 | 7.4° | 60.0° |
| N13 | C14 | H14 | H15 | 118.3° | 118.9° |
| C14 | N13 | C19 | H20 | 140.2° | 157.5° |
| C14 | N13 | C19 | H21 | 21.6° | 36.9° |
| C18 | C19 | N13 | H20 | 120.7° | 119.7° |
| C18 | C19 | N13 | H21 | 120.7° | 119.7° |
| C18 | C19 | N13 | C11 | 134.7° | 150.4° |
| C19 | C18 | C17 | H3 | 107.3° | 161.6° |
| C19 | C18 | C17 | H4 | 134.0° | 79.6° |
| C19 | C18 | H18 | H19 | 118.0° | 118.9° |
| C18 | C19 | H20 | H21 | 117.9° | 120.7° |
| C19 | N13 | C11 | C12 | 124.6° | 171.1° |
| C19 | N13 | C11 | C10 | 2.8° | 51.1° |
| C19 | N13 | C11 | H10 | 120.6° | 68.9° |
| C19 | N13 | C14 | H14 | 48.4° | 58.3° |
| C19 | N13 | C14 | H15 | 167.2° | 177.1° |
| N13 | C19 | C18 | H18 | 56.4° | 25.5° |
| N13 | C19 | C18 | H19 | 175.1° | 144.4° |
| N13 | C19 | H20 | H21 | 117.9° | 120.7° |
| N13 | C11 | C12 | C10 | 127.4° | 120.0° |
| N13 | C11 | C12 | H10 | 116.4° | 120.0° |
| N13 | C11 | C10 | H10 | 119.2° | 119.9° |
| N13 | C11 | C10 | O20 | 67.9° | 14.8° |
| N13 | C11 | C10 | C07 | 114.6° | 165.0° |
| N13 | C11 | C12 | H11 | 180.0° | 180.0° |
| N13 | C11 | C12 | H12 | 60.0° | 60.0° |
| N13 | C11 | C12 | H13 | 60.0° | 60.0° |
| C11 | N13 | C14 | H14 | 79.9° | 68.5° |
| C11 | N13 | C14 | H15 | 38.9° | 50.2° |
| C11 | N13 | C19 | H20 | 14.0° | 30.7° |
| C11 | N13 | C19 | H21 | 104.6° | 90.0° |
| C12 | C11 | C10 | H10 | 116.2° | 120.0° |
| C12 | C11 | C10 | O20 | 167.6° | 105.2° |
| C12 | C11 | C10 | C07 | 10.0° | 75.0° |
| C11 | C12 | H11 | H12 | 120.0° | 120.0° |
| C11 | C12 | H11 | H13 | 120.0° | 120.0° |
| C11 | C12 | H12 | H13 | 120.0° | 119.9° |
| C11 | C10 | O20 | C07 | 177.8° | 179.8° |
| C11 | C10 | C07 | C08 | 19.3° | 0.1° |
| C11 | C10 | C07 | C02 | 161.4° | 179.9° |
| C10 | C11 | C12 | H11 | 52.7° | 60.0° |
| C10 | C11 | C12 | H12 | 172.6° | 180.0° |
| C10 | C11 | C12 | H13 | 67.4° | 60.0° |
| O20 | C10 | C07 | C08 | 163.1° | 179.8° |
| O20 | C10 | C07 | C02 | 16.2° | 0.2° |
| O20 | C10 | C11 | H10 | 51.3° | 134.8° |
| C10 | C07 | C08 | C02 | 179.4° | 180.0° |
| C10 | C07 | C08 | N09 | 179.7° | 180.0° |
| C10 | C07 | C02 | C01 | 0.4° | 0.0° |
| C10 | C07 | C02 | C03 | 179.8° | 180.0° |
| C10 | C07 | C08 | H9 | 0.3° | 0.1° |
| C07 | C10 | C11 | H10 | 126.2° | 45.1° |
| C07 | C08 | N09 | H9 | 180.0° | 179.9° |
| C08 | C07 | C02 | C01 | 179.8° | 180.0° |
| C08 | C07 | C02 | C03 | 0.4° | 0.0° |
| C07 | C08 | N09 | C03 | 0.1° | 0.0° |
| C07 | C08 | N09 | H22 | 179.9° | 180.0° |
| C02 | C07 | C08 | N09 | 0.3° | 0.0° |
| C07 | C02 | C01 | C03 | 179.8° | 180.0° |
| C07 | C02 | C01 | C06 | 179.7° | 180.0° |
| C07 | C02 | C03 | N09 | 0.3° | 0.0° |
| C07 | C02 | C03 | C04 | 179.9° | 180.0° |
| C07 | C02 | C01 | H5 | 0.3° | 0.3° |
| C02 | C07 | C08 | H9 | 179.7° | 179.9° |
| C08 | N09 | C03 | C02 | 0.2° | 0.0° |
| C08 | N09 | C03 | H22 | 180.0° | 179.9° |
| C08 | N09 | C03 | C04 | 179.9° | 180.0° |
| C02 | C01 | C06 | H5 | 180.0° | 179.7° |
| C01 | C02 | C03 | N09 | 179.8° | 180.0° |
| C01 | C02 | C03 | C04 | 0.0° | 0.0° |
| C02 | C01 | C06 | C05 | 0.2° | 0.0° |
| C02 | C01 | C06 | H8 | 179.8° | 179.8° |
| C03 | C02 | C01 | C06 | 0.1° | 0.0° |
| C02 | C03 | N09 | C04 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C01 | H5 | 179.9° | 179.7° |
| C02 | C03 | C04 | H6 | 179.9° | 180.0° |
| C02 | C03 | N09 | H22 | 179.8° | 180.0° |
| C01 | C06 | C05 | H8 | 180.0° | 179.8° |
| C01 | C06 | C05 | C04 | 0.1° | 0.0° |
| C01 | C06 | C05 | H7 | 179.9° | 180.0° |
| N09 | C03 | C04 | C05 | 179.9° | 180.0° |
| N09 | C03 | C04 | H6 | 0.1° | 0.0° |
| C03 | N09 | C08 | H9 | 179.9° | 179.9° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C03 | C04 | C05 | H6 | 180.0° | 180.0° |
| C03 | C04 | C05 | H7 | 179.9° | 180.0° |
| C04 | C03 | N09 | H22 | 0.1° | 0.0° |
| C06 | C05 | C04 | H7 | 180.0° | 180.0° |
| C05 | C06 | C01 | H5 | 179.8° | 179.7° |
| C06 | C05 | C04 | H6 | 180.0° | 180.0° |
| C04 | C05 | C06 | H8 | 179.9° | 179.8° |
| H1 | C15 | C14 | H14 | 59.8° | 163.1° |
| H1 | C15 | C14 | H15 | 59.0° | 78.2° |
| H1 | C15 | C16 | H16 | 37.7° | 93.9° |
| H1 | C15 | C16 | H17 | 81.4° | 147.7° |
| H2 | C15 | C14 | H14 | 179.0° | 76.8° |
| H2 | C15 | C14 | H15 | 60.2° | 42.0° |
| H2 | C15 | C16 | H16 | 81.5° | 26.3° |
| H2 | C15 | C16 | H17 | 159.4° | 92.2° |
| H3 | C17 | C16 | H16 | 75.3° | 41.7° |
| H3 | C17 | C16 | H17 | 165.7° | 160.1° |
| H3 | C17 | C18 | H18 | 13.4° | 41.1° |
| H3 | C17 | C18 | H19 | 132.1° | 77.8° |
| H4 | C17 | C16 | H16 | 43.5° | 77.1° |
| H4 | C17 | C16 | H17 | 75.5° | 41.3° |
| H4 | C17 | C18 | H18 | 105.4° | 159.9° |
| H4 | C17 | C18 | H19 | 13.3° | 41.0° |
| H5 | C01 | C06 | H8 | 0.2° | 0.1° |
| H6 | C04 | C05 | H7 | 0.0° | 0.0° |
| H7 | C05 | C06 | H8 | 0.1° | 0.3° |
| H9 | C08 | N09 | H22 | 0.1° | 0.1° |
| H10 | C11 | C12 | H11 | 63.5° | 60.0° |
| H10 | C11 | C12 | H12 | 56.4° | 60.0° |
| H10 | C11 | C12 | H13 | 176.5° | 179.9° |
| H11 | C12 | H12 | H13 | 120.0° | 120.1° |
| H18 | C18 | C19 | H20 | 64.3° | 94.1° |
| H18 | C18 | C19 | H21 | 177.0° | 145.2° |
| H19 | C18 | C19 | H20 | 54.5° | 24.7° |
| H19 | C18 | C19 | H21 | 64.2° | 95.9° |
