A1BCS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | O7 | sing | 1.43Å | 1.49Å | |
| O7 | P8 | sing | 1.61Å | 1.63Å | |
| P8 | O9 | doub | 1.48Å | 1.51Å | |
| P8 | O10 | sing | 1.61Å | 1.51Å | |
| P8 | O11 | sing | 1.61Å | 1.51Å | |
| C5 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.47Å | 1.39Å | |
| C13 | N14 | doub | 1.30Å | 1.24Å | |
| N14 | N15 | sing | 1.40Å | 1.35Å | |
| N15 | C16 | sing | 1.46Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.55Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | O23 | sing | 1.36Å | 1.36Å | |
| C22 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | O25 | sing | 1.36Å | 1.36Å | |
| C24 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C27 | sing | 1.51Å | 1.54Å | |
| C27 | O28 | doub | 1.21Å | 1.22Å | |
| C27 | O29 | sing | 1.34Å | 1.26Å | |
| C12 | C30 | doub | 1.41Å | 1.43Å | Aromatic |
| C30 | O31 | sing | 1.36Å | 1.30Å | |
| C26 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O10 | H1 | sing | 0.97Å | 0.95Å | |
| O11 | H2 | sing | 0.97Å | 0.95Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17C | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| O29 | H3 | sing | 0.97Å | 0.95Å | |
| O31 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 116.7° | 119.6° |
| C1 | C2 | C30 | 122.0° | 119.6° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.4° | 109.5° |
| C2 | N3 | C4 | 119.8° | 122.1° |
| N3 | C2 | C30 | 121.3° | 120.9° |
| N3 | C4 | C5 | 124.6° | 121.0° |
| N3 | C4 | H4 | 117.7° | 119.5° |
| C4 | C5 | C6 | 121.2° | 120.5° |
| C4 | C5 | C12 | 117.4° | 119.0° |
| C5 | C4 | H4 | 117.7° | 119.5° |
| C5 | C6 | O7 | 104.4° | 109.5° |
| C6 | C5 | C12 | 121.4° | 120.5° |
| C5 | C6 | H6B | 110.7° | 109.5° |
| C5 | C6 | H6A | 110.7° | 109.4° |
| C6 | O7 | P8 | 119.0° | 123.0° |
| O7 | C6 | H6B | 110.7° | 109.5° |
| O7 | C6 | H6A | 110.8° | 109.5° |
| O7 | P8 | O9 | 107.3° | 109.4° |
| O7 | P8 | O10 | 103.9° | 109.5° |
| O7 | P8 | O11 | 104.7° | 109.5° |
| O9 | P8 | O10 | 114.6° | 109.4° |
| O9 | P8 | O11 | 112.5° | 109.5° |
| O10 | P8 | O11 | 112.8° | 109.5° |
| P8 | O10 | H1 | 109.5° | 114.0° |
| P8 | O11 | H2 | 109.5° | 114.0° |
| C5 | C12 | C13 | 117.2° | 121.0° |
| C5 | C12 | C30 | 119.8° | 118.1° |
| C12 | C13 | N14 | 125.5° | 120.0° |
| C13 | C12 | C30 | 123.1° | 121.0° |
| C12 | C13 | H13 | 117.2° | 120.0° |
| C13 | N14 | N15 | 110.8° | 120.0° |
| N14 | C13 | H13 | 117.3° | 120.0° |
| N14 | N15 | C16 | 115.6° | 120.0° |
| N14 | N15 | H15 | 108.0° | 120.0° |
| N15 | C16 | C17 | 114.4° | 109.5° |
| N15 | C16 | C18 | 107.8° | 109.5° |
| N15 | C16 | C27 | 102.8° | 109.5° |
| C16 | N15 | H15 | 107.9° | 120.0° |
| C17 | C16 | C18 | 110.7° | 109.4° |
| C17 | C16 | C27 | 112.4° | 109.5° |
| C16 | C17 | H17A | 109.5° | 109.5° |
| C16 | C17 | H17C | 109.5° | 109.5° |
| C16 | C17 | H17B | 109.5° | 109.5° |
| C16 | C18 | C19 | 115.8° | 109.5° |
| C18 | C16 | C27 | 108.2° | 109.5° |
| C16 | C18 | H18A | 107.9° | 109.5° |
| C16 | C18 | H18B | 107.9° | 109.5° |
| C18 | C19 | C20 | 121.1° | 119.9° |
| C18 | C19 | C26 | 120.2° | 120.0° |
| C19 | C18 | H18A | 107.9° | 109.5° |
| C19 | C18 | H18B | 107.9° | 109.4° |
| C19 | C20 | C21 | 121.1° | 120.2° |
| C20 | C19 | C26 | 118.8° | 120.1° |
| C19 | C20 | H20 | 119.4° | 119.9° |
| C20 | C21 | C22 | 120.1° | 120.0° |
| C20 | C21 | H21 | 120.0° | 120.0° |
| C21 | C20 | H20 | 119.4° | 120.0° |
| C21 | C22 | O23 | 122.2° | 120.1° |
| C21 | C22 | C24 | 119.4° | 119.8° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| O23 | C22 | C24 | 118.4° | 120.1° |
| C22 | O23 | H23 | 109.5° | 114.0° |
| C22 | C24 | O25 | 119.7° | 120.1° |
| C22 | C24 | C26 | 119.8° | 119.9° |
| O25 | C24 | C26 | 120.4° | 120.1° |
| C24 | O25 | H25 | 109.5° | 114.0° |
| C24 | C26 | C19 | 120.8° | 120.0° |
| C24 | C26 | H26 | 119.6° | 120.0° |
| C16 | C27 | O28 | 117.4° | 120.1° |
| C16 | C27 | O29 | 117.4° | 120.0° |
| O28 | C27 | O29 | 125.2° | 120.0° |
| C27 | O29 | H3 | 109.5° | 117.0° |
| C12 | C30 | O31 | 121.8° | 120.6° |
| C12 | C30 | C2 | 117.2° | 118.9° |
| O31 | C30 | C2 | 121.0° | 120.6° |
| C30 | O31 | H5 | 109.5° | 113.9° |
| C19 | C26 | H26 | 119.6° | 120.0° |
| H6B | C6 | H6A | 109.5° | 109.5° |
| H1B | C1 | H1C | 109.5° | 109.4° |
| H1B | C1 | H1A | 109.5° | 109.5° |
| H1C | C1 | H1A | 109.5° | 109.5° |
| H17A | C17 | H17C | 109.5° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| H17C | C17 | H17B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | C30 | 179.7° | 179.6° |
| C1 | C2 | N3 | C4 | 179.9° | 179.9° |
| C1 | C2 | C30 | C12 | 179.7° | 180.0° |
| C1 | C2 | C30 | O31 | 0.1° | 0.1° |
| C2 | C1 | H1B | H1C | 120.0° | 120.0° |
| C2 | C1 | H1B | H1A | 120.0° | 120.1° |
| C2 | C1 | H1C | H1A | 120.0° | 120.1° |
| C2 | N3 | C4 | C5 | 0.3° | 0.1° |
| N3 | C2 | C30 | C12 | 0.1° | 0.3° |
| N3 | C2 | C30 | O31 | 179.6° | 179.8° |
| N3 | C2 | C1 | H1B | 0.0° | 90.0° |
| N3 | C2 | C1 | H1C | 120.0° | 150.0° |
| N3 | C2 | C1 | H1A | 120.0° | 30.0° |
| C2 | N3 | C4 | H4 | 179.7° | 180.0° |
| N3 | C4 | C5 | H4 | 180.0° | 179.9° |
| N3 | C4 | C5 | C6 | 179.8° | 180.0° |
| N3 | C4 | C5 | C12 | 0.1° | 0.4° |
| C4 | N3 | C2 | C30 | 0.2° | 0.3° |
| C4 | C5 | C6 | C12 | 179.7° | 179.6° |
| C4 | C5 | C6 | O7 | 110.7° | 0.4° |
| C4 | C5 | C12 | C13 | 179.7° | 179.6° |
| C4 | C5 | C12 | C30 | 0.2° | 0.3° |
| C4 | C5 | C6 | H6B | 8.5° | 119.7° |
| C4 | C5 | C6 | H6A | 130.2° | 120.3° |
| C5 | C6 | O7 | H6B | 119.2° | 120.1° |
| C5 | C6 | O7 | H6A | 119.2° | 119.9° |
| C5 | C6 | O7 | P8 | 171.2° | 180.0° |
| C6 | C5 | C12 | C13 | 0.6° | 0.0° |
| C6 | C5 | C12 | C30 | 179.5° | 180.0° |
| C5 | C6 | H6B | H6A | 122.3° | 120.0° |
| C6 | C5 | C4 | H4 | 0.2° | 0.1° |
| C6 | O7 | P8 | O9 | 28.8° | 55.0° |
| C6 | O7 | P8 | O10 | 150.6° | 65.0° |
| C6 | O7 | P8 | O11 | 91.0° | 175.0° |
| O7 | C6 | C5 | C12 | 69.0° | 180.0° |
| O7 | C6 | H6B | H6A | 122.4° | 120.0° |
| O7 | P8 | O9 | O10 | 114.8° | 120.0° |
| O7 | P8 | O9 | O11 | 114.6° | 120.0° |
| O7 | P8 | O10 | O11 | 112.8° | 120.0° |
| P8 | O7 | C6 | H6B | 69.6° | 60.0° |
| P8 | O7 | C6 | H6A | 52.0° | 60.0° |
| O7 | P8 | O10 | H1 | 116.8° | 60.0° |
| O7 | P8 | O11 | H2 | 116.2° | 180.0° |
| O9 | P8 | O10 | O11 | 130.5° | 120.0° |
| O9 | P8 | O10 | H1 | 0.0° | 180.0° |
| O9 | P8 | O11 | H2 | 0.0° | 60.0° |
| O10 | P8 | O11 | H2 | 131.5° | 60.0° |
| O11 | P8 | O10 | H1 | 130.4° | 60.0° |
| C5 | C12 | C13 | C30 | 179.9° | 180.0° |
| C5 | C12 | C13 | N14 | 179.4° | 179.9° |
| C5 | C12 | C30 | O31 | 179.8° | 179.9° |
| C5 | C12 | C30 | C2 | 0.2° | 0.0° |
| C12 | C5 | C6 | H6B | 171.8° | 59.9° |
| C12 | C5 | C6 | H6A | 50.2° | 60.1° |
| C12 | C5 | C4 | H4 | 179.8° | 179.7° |
| C5 | C12 | C13 | H13 | 0.6° | 0.0° |
| C12 | C13 | N14 | H13 | 180.0° | 179.9° |
| C12 | C13 | N14 | N15 | 137.4° | 180.0° |
| C13 | C12 | C30 | O31 | 0.1° | 0.1° |
| C13 | C12 | C30 | C2 | 179.6° | 180.0° |
| C13 | N14 | N15 | C16 | 174.6° | 179.9° |
| N14 | C13 | C12 | C30 | 0.5° | 0.1° |
| C13 | N14 | N15 | H15 | 53.8° | 0.1° |
| N14 | N15 | C16 | H15 | 120.9° | 180.0° |
| N14 | N15 | C16 | C17 | 5.8° | 60.0° |
| N14 | N15 | C16 | C18 | 117.8° | 180.0° |
| N14 | N15 | C16 | C27 | 128.1° | 60.0° |
| N15 | N14 | C13 | H13 | 42.6° | 0.1° |
| N15 | C16 | C17 | C18 | 122.0° | 120.0° |
| N15 | C16 | C17 | C27 | 116.8° | 120.1° |
| N15 | C16 | C18 | C27 | 110.6° | 120.1° |
| N15 | C16 | C18 | C19 | 65.5° | 180.0° |
| N15 | C16 | C27 | O28 | 178.2° | 145.0° |
| N15 | C16 | C27 | O29 | 3.8° | 35.0° |
| N15 | C16 | C17 | H17A | 180.0° | 180.0° |
| N15 | C16 | C17 | H17C | 60.0° | 60.1° |
| N15 | C16 | C17 | H17B | 60.0° | 60.0° |
| N15 | C16 | C18 | H18A | 55.4° | 59.9° |
| N15 | C16 | C18 | H18B | 173.5° | 60.1° |
| C17 | C16 | C18 | C27 | 123.6° | 120.0° |
| C17 | C16 | C18 | C19 | 60.2° | 60.0° |
| C17 | C16 | C27 | O28 | 54.8° | 25.0° |
| C17 | C16 | C27 | O29 | 127.3° | 155.0° |
| C17 | C16 | N15 | H15 | 126.8° | 120.0° |
| C16 | C17 | H17A | H17C | 120.0° | 120.0° |
| C16 | C17 | H17A | H17B | 120.0° | 120.0° |
| C16 | C17 | H17C | H17B | 120.0° | 120.1° |
| C17 | C16 | C18 | H18A | 178.8° | 60.0° |
| C17 | C16 | C18 | H18B | 60.7° | 180.0° |
| C16 | C18 | C19 | H18A | 120.9° | 120.1° |
| C16 | C18 | C19 | H18B | 120.9° | 120.0° |
| C16 | C18 | C19 | C20 | 89.6° | 90.0° |
| C18 | C16 | C27 | O28 | 67.8° | 95.0° |
| C18 | C16 | C27 | O29 | 110.1° | 85.1° |
| C16 | C18 | C19 | C26 | 90.6° | 89.9° |
| C18 | C16 | N15 | H15 | 3.1° | 0.0° |
| C18 | C16 | C17 | H17A | 58.0° | 60.0° |
| C18 | C16 | C17 | H17C | 178.0° | 180.0° |
| C18 | C16 | C17 | H17B | 62.0° | 60.0° |
| C16 | C18 | H18A | H18B | 117.1° | 120.0° |
| C18 | C19 | C20 | C26 | 179.8° | 179.9° |
| C18 | C19 | C20 | C21 | 179.9° | 180.0° |
| C18 | C19 | C26 | C24 | 179.9° | 179.7° |
| C19 | C18 | C16 | C27 | 176.1° | 59.9° |
| C18 | C19 | C20 | H20 | 0.1° | 0.1° |
| C19 | C18 | H18A | H18B | 117.1° | 119.9° |
| C18 | C19 | C26 | H26 | 0.1° | 0.3° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.1° |
| C20 | C19 | C26 | C24 | 0.1° | 0.3° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C19 | C18 | H18A | 149.5° | 30.1° |
| C20 | C19 | C18 | H18B | 31.4° | 150.0° |
| C20 | C19 | C26 | H26 | 179.9° | 179.8° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | O23 | 179.9° | 179.9° |
| C20 | C21 | C22 | C24 | 0.1° | 0.4° |
| C21 | C20 | C19 | C26 | 0.1° | 0.1° |
| C21 | C22 | O23 | C24 | 180.0° | 179.7° |
| C21 | C22 | C24 | O25 | 179.8° | 179.7° |
| C21 | C22 | C24 | C26 | 0.1° | 0.6° |
| C22 | C21 | C20 | H20 | 179.9° | 180.0° |
| C21 | C22 | O23 | H23 | 180.0° | 90.4° |
| O23 | C22 | C24 | O25 | 0.2° | 0.0° |
| O23 | C22 | C24 | C26 | 179.9° | 179.7° |
| O23 | C22 | C21 | H21 | 0.1° | 0.0° |
| C22 | C24 | O25 | C26 | 179.9° | 179.7° |
| C22 | C24 | C26 | C19 | 0.1° | 0.6° |
| C24 | C22 | C21 | H21 | 179.9° | 179.7° |
| C24 | C22 | O23 | H23 | 0.0° | 90.0° |
| C22 | C24 | O25 | H25 | 180.0° | 90.0° |
| C22 | C24 | C26 | H26 | 179.9° | 180.0° |
| O25 | C24 | C26 | C19 | 179.8° | 179.7° |
| O25 | C24 | C26 | H26 | 0.2° | 0.3° |
| C24 | C26 | C19 | H26 | 180.0° | 179.4° |
| C26 | C24 | O25 | H25 | 0.1° | 90.3° |
| C16 | C27 | O28 | O29 | 177.8° | 180.0° |
| C27 | C16 | N15 | H15 | 111.0° | 120.0° |
| C27 | C16 | C17 | H17A | 63.2° | 60.0° |
| C27 | C16 | C17 | H17C | 56.8° | 60.0° |
| C27 | C16 | C17 | H17B | 176.8° | 180.0° |
| C27 | C16 | C18 | H18A | 55.2° | 180.0° |
| C27 | C16 | C18 | H18B | 62.9° | 60.0° |
| C16 | C27 | O29 | H3 | 177.8° | 180.0° |
| O28 | C27 | O29 | H3 | 0.0° | 0.0° |
| C12 | C30 | O31 | C2 | 179.5° | 179.9° |
| C30 | C12 | C13 | H13 | 179.6° | 180.0° |
| C12 | C30 | O31 | H5 | 180.0° | 90.0° |
| C26 | C19 | C20 | H20 | 179.9° | 180.0° |
| C26 | C19 | C18 | H18A | 30.3° | 150.0° |
| C26 | C19 | C18 | H18B | 148.4° | 30.0° |
| C30 | C2 | C1 | H1B | 179.8° | 90.3° |
| C30 | C2 | C1 | H1C | 60.2° | 29.6° |
| C30 | C2 | C1 | H1A | 59.7° | 149.6° |
| C2 | C30 | O31 | H5 | 0.5° | 90.1° |
| H21 | C21 | C20 | H20 | 0.1° | 0.1° |
| H1B | C1 | H1C | H1A | 120.0° | 120.0° |
| H17A | C17 | H17C | H17B | 120.0° | 119.9° |
