A1B74
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N30 | C29 | trip | 1.14Å | 1.13Å | |
| C29 | C26 | sing | 1.43Å | 1.52Å | |
| C27 | C26 | doub | 1.40Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.37Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.40Å | 1.38Å | Aromatic |
| C28 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.37Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C21 | sing | 1.48Å | 1.39Å | |
| N22 | C21 | sing | 1.33Å | 1.32Å | Aromatic |
| N22 | C18 | doub | 1.29Å | 1.32Å | Aromatic |
| C21 | C20 | doub | 1.35Å | 1.39Å | Aromatic |
| C18 | C16 | sing | 1.51Å | 1.52Å | |
| C18 | S19 | sing | 1.71Å | 1.72Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | N15 | sing | 1.47Å | 1.45Å | |
| C20 | S19 | sing | 1.76Å | 1.72Å | Aromatic |
| O14 | C13 | doub | 1.21Å | 1.18Å | |
| C13 | N15 | sing | 1.35Å | 1.45Å | |
| C13 | C11 | sing | 1.51Å | 1.56Å | |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| C10 | C09 | sing | 1.53Å | 1.48Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | N07 | sing | 1.47Å | 1.49Å | |
| C09 | C08 | sing | 1.53Å | 1.54Å | |
| C08 | N07 | sing | 1.47Å | 1.51Å | |
| N07 | C05 | sing | 1.35Å | 1.45Å | |
| C05 | O06 | doub | 1.22Å | 1.18Å | |
| C05 | N04 | sing | 1.35Å | 1.45Å | |
| N04 | O03 | sing | 1.42Å | 1.40Å | |
| O03 | C02 | sing | 1.43Å | 1.40Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.08Å | 1.08Å | |
| C28 | H23 | sing | 1.08Å | 1.08Å | |
| N04 | H24 | sing | 0.97Å | 1.00Å | |
| N15 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N30 | C29 | C26 | 179.3° | 180.0° |
| C29 | C26 | C27 | 121.1° | 120.1° |
| C29 | C26 | C25 | 119.0° | 120.0° |
| C26 | C27 | C28 | 120.0° | 120.0° |
| C27 | C26 | C25 | 119.9° | 119.9° |
| C26 | C27 | H22 | 120.0° | 120.0° |
| C27 | C28 | C23 | 120.6° | 120.0° |
| C28 | C27 | H22 | 120.0° | 120.0° |
| C27 | C28 | H23 | 119.7° | 120.0° |
| C26 | C25 | C24 | 120.4° | 120.0° |
| C26 | C25 | H21 | 119.8° | 120.0° |
| C28 | C23 | C24 | 118.8° | 120.1° |
| C28 | C23 | C21 | 119.4° | 119.9° |
| C23 | C28 | H23 | 119.7° | 120.0° |
| C25 | C24 | C23 | 120.4° | 120.0° |
| C25 | C24 | H20 | 119.8° | 120.0° |
| C24 | C25 | H21 | 119.8° | 120.0° |
| C24 | C23 | C21 | 121.8° | 120.0° |
| C23 | C24 | H20 | 119.8° | 120.0° |
| C23 | C21 | N22 | 121.8° | 123.0° |
| C23 | C21 | C20 | 123.4° | 123.0° |
| C21 | N22 | C18 | 118.3° | 117.1° |
| N22 | C21 | C20 | 114.8° | 114.0° |
| N22 | C18 | C16 | 128.0° | 124.7° |
| N22 | C18 | S19 | 106.5° | 110.5° |
| C21 | C20 | S19 | 105.7° | 107.9° |
| C21 | C20 | H19 | 127.2° | 126.1° |
| C16 | C18 | S19 | 125.6° | 124.8° |
| C18 | C16 | C17 | 109.8° | 109.5° |
| C18 | C16 | N15 | 105.9° | 109.5° |
| C18 | C16 | H15 | 109.9° | 109.5° |
| C18 | S19 | C20 | 94.7° | 90.4° |
| C17 | C16 | N15 | 110.3° | 109.4° |
| C17 | C16 | H15 | 109.9° | 109.5° |
| C16 | C17 | H16 | 109.5° | 109.4° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| C16 | C17 | H18 | 109.5° | 109.5° |
| C16 | N15 | C13 | 120.0° | 120.0° |
| N15 | C16 | H15 | 111.0° | 109.5° |
| C16 | N15 | H25 | 120.0° | 120.0° |
| S19 | C20 | H19 | 127.2° | 126.1° |
| O14 | C13 | N15 | 119.9° | 120.0° |
| O14 | C13 | C11 | 121.4° | 120.0° |
| N15 | C13 | C11 | 118.7° | 120.0° |
| C13 | N15 | H25 | 120.0° | 120.0° |
| C13 | C11 | C10 | 111.7° | 109.5° |
| C13 | C11 | C12 | 105.8° | 109.5° |
| C13 | C11 | H5 | 108.4° | 109.5° |
| C11 | C10 | C09 | 113.2° | 109.6° |
| C10 | C11 | C12 | 112.8° | 109.3° |
| C11 | C10 | H3 | 108.5° | 109.4° |
| C11 | C10 | H4 | 108.5° | 109.5° |
| C10 | C11 | H5 | 109.3° | 109.5° |
| C10 | C09 | C08 | 112.5° | 109.3° |
| C09 | C10 | H3 | 108.6° | 109.4° |
| C09 | C10 | H4 | 108.6° | 109.4° |
| C10 | C09 | H13 | 108.7° | 109.5° |
| C10 | C09 | H14 | 108.7° | 109.5° |
| C11 | C12 | N07 | 112.3° | 108.8° |
| C11 | C12 | H1 | 108.7° | 109.6° |
| C11 | C12 | H2 | 108.7° | 109.7° |
| C12 | C11 | H5 | 108.7° | 109.4° |
| C12 | N07 | C08 | 109.2° | 118.7° |
| C12 | N07 | C05 | 124.4° | 120.6° |
| N07 | C12 | H1 | 108.8° | 109.6° |
| N07 | C12 | H2 | 108.8° | 109.6° |
| C09 | C08 | N07 | 111.4° | 108.8° |
| C09 | C08 | H11 | 109.0° | 109.6° |
| C09 | C08 | H12 | 109.0° | 109.7° |
| C08 | C09 | H13 | 108.7° | 109.5° |
| C08 | C09 | H14 | 108.7° | 109.5° |
| C08 | N07 | C05 | 126.4° | 120.6° |
| N07 | C08 | H11 | 109.0° | 109.6° |
| N07 | C08 | H12 | 109.0° | 109.6° |
| N07 | C05 | O06 | 119.7° | 120.0° |
| N07 | C05 | N04 | 121.6° | 119.9° |
| O06 | C05 | N04 | 118.6° | 120.0° |
| C05 | N04 | O03 | 119.0° | 119.9° |
| C05 | N04 | H24 | 120.5° | 120.0° |
| N04 | O03 | C02 | 110.0° | 114.0° |
| O03 | N04 | H24 | 120.5° | 120.0° |
| O03 | C02 | C01 | 107.8° | 109.5° |
| O03 | C02 | H9 | 109.9° | 109.5° |
| O03 | C02 | H10 | 109.9° | 109.4° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.4° | 109.4° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C01 | C02 | H9 | 109.9° | 109.5° |
| C01 | C02 | H10 | 109.9° | 109.4° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | C10 | H4 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.4° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H9 | C02 | H10 | 109.5° | 109.5° |
| H11 | C08 | H12 | 109.5° | 109.6° |
| H13 | C09 | H14 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H18 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N30 | C29 | C26 | C27 | 173.6° | 27.8° |
| N30 | C29 | C26 | C25 | 6.5° | 152.1° |
| C29 | C26 | C27 | C25 | 180.0° | 179.9° |
| C29 | C26 | C27 | C28 | 179.9° | 179.8° |
| C29 | C26 | C25 | C24 | 179.9° | 180.0° |
| C29 | C26 | C25 | H21 | 0.1° | 0.1° |
| C29 | C26 | C27 | H22 | 0.1° | 0.1° |
| C26 | C27 | C28 | H22 | 180.0° | 179.7° |
| C26 | C27 | C28 | C23 | 0.1° | 0.6° |
| C27 | C26 | C25 | C24 | 0.1° | 0.1° |
| C27 | C26 | C25 | H21 | 179.9° | 180.0° |
| C26 | C27 | C28 | H23 | 179.9° | 180.0° |
| C28 | C27 | C26 | C25 | 0.0° | 0.4° |
| C27 | C28 | C23 | H23 | 180.0° | 179.5° |
| C27 | C28 | C23 | C24 | 0.1° | 0.5° |
| C27 | C28 | C23 | C21 | 180.0° | 179.7° |
| C26 | C25 | C24 | H21 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 0.1° | 0.1° |
| C26 | C25 | C24 | H20 | 179.9° | 180.0° |
| C25 | C26 | C27 | H22 | 180.0° | 179.9° |
| C28 | C23 | C24 | C25 | 0.2° | 0.3° |
| C28 | C23 | C24 | C21 | 179.9° | 179.8° |
| C28 | C23 | C21 | N22 | 10.3° | 4.9° |
| C28 | C23 | C21 | C20 | 169.7° | 175.3° |
| C28 | C23 | C24 | H20 | 179.8° | 179.8° |
| C23 | C28 | C27 | H22 | 179.9° | 179.7° |
| C25 | C24 | C23 | H20 | 180.0° | 179.9° |
| C25 | C24 | C23 | C21 | 179.9° | 179.9° |
| C24 | C23 | C21 | N22 | 169.8° | 174.9° |
| C24 | C23 | C21 | C20 | 10.2° | 4.9° |
| C23 | C24 | C25 | H21 | 179.9° | 180.0° |
| C24 | C23 | C28 | H23 | 179.8° | 180.0° |
| C23 | C21 | N22 | C20 | 179.9° | 179.8° |
| C23 | C21 | N22 | C18 | 179.8° | 179.8° |
| C23 | C21 | C20 | S19 | 180.0° | 180.0° |
| C23 | C21 | C20 | H19 | 0.0° | 0.2° |
| C21 | C23 | C24 | H20 | 0.1° | 0.0° |
| C21 | C23 | C28 | H23 | 0.1° | 0.2° |
| C21 | N22 | C18 | C16 | 179.6° | 180.0° |
| C21 | N22 | C18 | S19 | 0.3° | 0.3° |
| N22 | C21 | C20 | S19 | 0.0° | 0.1° |
| N22 | C21 | C20 | H19 | 180.0° | 179.9° |
| C18 | N22 | C21 | C20 | 0.2° | 0.1° |
| N22 | C18 | C16 | S19 | 179.3° | 179.7° |
| N22 | C18 | C16 | C17 | 92.9° | 104.8° |
| N22 | C18 | C16 | N15 | 148.1° | 135.3° |
| N22 | C18 | S19 | C20 | 0.2° | 0.3° |
| N22 | C18 | C16 | H15 | 28.2° | 15.3° |
| C21 | C20 | S19 | C18 | 0.1° | 0.2° |
| C21 | C20 | S19 | H19 | 180.0° | 179.8° |
| C18 | C16 | C17 | N15 | 116.3° | 119.9° |
| C18 | C16 | C17 | H15 | 121.1° | 120.1° |
| C18 | C16 | N15 | H15 | 119.2° | 120.1° |
| C16 | C18 | S19 | C20 | 179.6° | 180.0° |
| C18 | C16 | N15 | C13 | 80.8° | 155.0° |
| C18 | C16 | C17 | H16 | 180.0° | 60.0° |
| C18 | C16 | C17 | H17 | 60.0° | 180.0° |
| C18 | C16 | C17 | H18 | 60.0° | 59.9° |
| C18 | C16 | N15 | H25 | 99.2° | 24.9° |
| S19 | C18 | C16 | C17 | 87.8° | 75.0° |
| S19 | C18 | C16 | N15 | 31.2° | 45.0° |
| S19 | C18 | C16 | H15 | 151.1° | 165.0° |
| C18 | S19 | C20 | H19 | 179.9° | 180.0° |
| C17 | C16 | N15 | H15 | 122.0° | 120.0° |
| C17 | C16 | N15 | C13 | 160.5° | 85.0° |
| C16 | C17 | H16 | H17 | 120.0° | 120.0° |
| C16 | C17 | H16 | H18 | 120.0° | 120.0° |
| C16 | C17 | H17 | H18 | 120.0° | 120.0° |
| C17 | C16 | N15 | H25 | 19.6° | 95.0° |
| C16 | N15 | C13 | O14 | 0.4° | 0.0° |
| C16 | N15 | C13 | H25 | 180.0° | 179.9° |
| C16 | N15 | C13 | C11 | 178.8° | 180.0° |
| N15 | C16 | C17 | H16 | 63.7° | 180.0° |
| N15 | C16 | C17 | H17 | 56.3° | 60.0° |
| N15 | C16 | C17 | H18 | 176.3° | 60.0° |
| O14 | C13 | N15 | C11 | 179.2° | 180.0° |
| O14 | C13 | C11 | C10 | 20.5° | 0.0° |
| O14 | C13 | C11 | C12 | 102.5° | 119.8° |
| O14 | C13 | C11 | H5 | 141.0° | 120.1° |
| O14 | C13 | N15 | H25 | 179.6° | 180.0° |
| N15 | C13 | C11 | C10 | 160.3° | 180.0° |
| N15 | C13 | C11 | C12 | 76.7° | 60.2° |
| N15 | C13 | C11 | H5 | 39.8° | 59.8° |
| C13 | N15 | C16 | H15 | 38.4° | 34.9° |
| C13 | C11 | C10 | C12 | 119.0° | 120.0° |
| C13 | C11 | C10 | H5 | 120.0° | 120.1° |
| C13 | C11 | C10 | C09 | 167.3° | 178.7° |
| C13 | C11 | C12 | H5 | 116.2° | 120.1° |
| C13 | C11 | C12 | N07 | 174.7° | 174.6° |
| C13 | C11 | C12 | H1 | 54.3° | 54.8° |
| C13 | C11 | C12 | H2 | 64.9° | 65.5° |
| C13 | C11 | C10 | H3 | 72.1° | 58.7° |
| C13 | C11 | C10 | H4 | 46.8° | 61.3° |
| C11 | C13 | N15 | H25 | 1.2° | 0.0° |
| C11 | C10 | C09 | H3 | 120.6° | 120.0° |
| C11 | C10 | C09 | H4 | 120.5° | 120.0° |
| C10 | C11 | C12 | H5 | 121.4° | 119.9° |
| C10 | C11 | C12 | N07 | 52.3° | 54.6° |
| C11 | C10 | C09 | C08 | 49.8° | 61.3° |
| C10 | C11 | C12 | H1 | 68.1° | 65.2° |
| C10 | C11 | C12 | H2 | 172.8° | 174.5° |
| C11 | C10 | H3 | H4 | 118.3° | 120.0° |
| C11 | C10 | C09 | H13 | 70.6° | 58.6° |
| C11 | C10 | C09 | H14 | 170.3° | 178.7° |
| C09 | C10 | C11 | C12 | 48.3° | 61.3° |
| C10 | C09 | C08 | H13 | 120.5° | 119.9° |
| C10 | C09 | C08 | H14 | 120.5° | 120.0° |
| C10 | C09 | C08 | N07 | 55.1° | 54.6° |
| C09 | C10 | H3 | H4 | 118.3° | 119.9° |
| C09 | C10 | C11 | H5 | 72.7° | 58.6° |
| C10 | C09 | C08 | H11 | 175.4° | 174.4° |
| C10 | C09 | C08 | H12 | 65.2° | 65.3° |
| C10 | C09 | H13 | H14 | 118.6° | 120.1° |
| C11 | C12 | N07 | H1 | 120.4° | 119.8° |
| C11 | C12 | N07 | H2 | 120.4° | 120.0° |
| C11 | C12 | N07 | C08 | 56.6° | 53.6° |
| C11 | C12 | N07 | C05 | 123.1° | 126.4° |
| C11 | C12 | H1 | H2 | 118.7° | 120.4° |
| C12 | C11 | C10 | H3 | 168.9° | 178.7° |
| C12 | C11 | C10 | H4 | 72.2° | 58.7° |
| C12 | N07 | C08 | C09 | 57.8° | 53.6° |
| C12 | N07 | C08 | C05 | 179.7° | 180.0° |
| C12 | N07 | C05 | O06 | 0.3° | 5.3° |
| C12 | N07 | C05 | N04 | 179.9° | 174.8° |
| N07 | C12 | H1 | H2 | 118.8° | 120.3° |
| N07 | C12 | C11 | H5 | 69.0° | 65.3° |
| C12 | N07 | C08 | H11 | 178.0° | 173.4° |
| C12 | N07 | C08 | H12 | 62.5° | 66.3° |
| C09 | C08 | N07 | H11 | 120.3° | 119.8° |
| C09 | C08 | N07 | H12 | 120.3° | 119.9° |
| C09 | C08 | N07 | C05 | 122.0° | 126.4° |
| C08 | C09 | C10 | H3 | 170.4° | 178.6° |
| C08 | C09 | C10 | H4 | 70.7° | 58.7° |
| C09 | C08 | H11 | H12 | 119.1° | 120.4° |
| C08 | C09 | H13 | H14 | 118.6° | 120.1° |
| C08 | N07 | C05 | O06 | 179.9° | 174.7° |
| C08 | N07 | C05 | N04 | 0.4° | 5.2° |
| C08 | N07 | C12 | H1 | 63.8° | 66.2° |
| C08 | N07 | C12 | H2 | 177.0° | 173.6° |
| N07 | C08 | H11 | H12 | 119.1° | 120.3° |
| N07 | C08 | C09 | H13 | 65.4° | 65.3° |
| N07 | C08 | C09 | H14 | 175.5° | 174.6° |
| N07 | C05 | O06 | N04 | 179.7° | 179.9° |
| N07 | C05 | N04 | O03 | 179.9° | 175.1° |
| C05 | N07 | C12 | H1 | 116.4° | 113.8° |
| C05 | N07 | C12 | H2 | 2.7° | 6.4° |
| C05 | N07 | C08 | H11 | 1.7° | 6.6° |
| C05 | N07 | C08 | H12 | 117.8° | 113.7° |
| N07 | C05 | N04 | H24 | 0.1° | 4.9° |
| O06 | C05 | N04 | O03 | 0.2° | 5.0° |
| O06 | C05 | N04 | H24 | 179.8° | 175.0° |
| C05 | N04 | O03 | H24 | 180.0° | 180.0° |
| C05 | N04 | O03 | C02 | 82.3° | 180.0° |
| N04 | O03 | C02 | C01 | 117.5° | 180.0° |
| N04 | O03 | C02 | H9 | 2.3° | 59.9° |
| N04 | O03 | C02 | H10 | 122.8° | 60.1° |
| O03 | C02 | C01 | H9 | 119.7° | 120.1° |
| O03 | C02 | C01 | H10 | 119.7° | 119.9° |
| O03 | C02 | C01 | H6 | 180.0° | 180.0° |
| O03 | C02 | C01 | H7 | 60.0° | 60.0° |
| O03 | C02 | C01 | H8 | 60.0° | 59.9° |
| O03 | C02 | H9 | H10 | 120.8° | 120.0° |
| C02 | O03 | N04 | H24 | 97.7° | 0.1° |
| C02 | C01 | H6 | H7 | 120.0° | 119.9° |
| C02 | C01 | H6 | H8 | 120.0° | 120.1° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | C02 | H9 | H10 | 120.8° | 120.0° |
| H1 | C12 | C11 | H5 | 170.5° | 174.8° |
| H2 | C12 | C11 | H5 | 51.4° | 54.6° |
| H3 | C10 | C11 | H5 | 47.9° | 61.5° |
| H3 | C10 | C09 | H13 | 49.9° | 61.4° |
| H3 | C10 | C09 | H14 | 69.2° | 58.6° |
| H4 | C10 | C11 | H5 | 166.7° | 178.6° |
| H4 | C10 | C09 | H13 | 168.9° | 178.6° |
| H4 | C10 | C09 | H14 | 49.8° | 61.3° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H6 | C01 | C02 | H9 | 60.2° | 59.9° |
| H6 | C01 | C02 | H10 | 60.3° | 60.1° |
| H7 | C01 | C02 | H9 | 179.7° | 60.0° |
| H7 | C01 | C02 | H10 | 59.8° | 180.0° |
| H8 | C01 | C02 | H9 | 59.7° | 180.0° |
| H8 | C01 | C02 | H10 | 179.8° | 60.0° |
| H11 | C08 | C09 | H13 | 54.9° | 54.5° |
| H11 | C08 | C09 | H14 | 64.2° | 65.6° |
| H12 | C08 | C09 | H13 | 174.4° | 174.8° |
| H12 | C08 | C09 | H14 | 55.3° | 54.7° |
| H15 | C16 | C17 | H16 | 58.9° | 60.1° |
| H15 | C16 | C17 | H17 | 179.0° | 59.9° |
| H15 | C16 | C17 | H18 | 61.1° | 180.0° |
| H15 | C16 | N15 | H25 | 141.6° | 145.0° |
| H16 | C17 | H17 | H18 | 120.0° | 120.0° |
| H20 | C24 | C25 | H21 | 0.1° | 0.1° |
| H22 | C27 | C28 | H23 | 0.1° | 0.3° |
