A82
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.35Å | 1.33Å | |
| C1 | C17 | sing | 1.40Å | 1.43Å | |
| C1 | C20 | sing | 1.51Å | 1.48Å | |
| C2 | N3 | sing | 1.36Å | 1.37Å | |
| N3 | C4 | sing | 1.37Å | 1.40Å | |
| N3 | C8 | sing | 1.35Å | 1.39Å | |
| C4 | N5 | doub | 1.33Å | 1.29Å | |
| C4 | C16 | sing | 1.41Å | 1.50Å | |
| N5 | C6 | sing | 1.33Å | 1.37Å | |
| C6 | C7 | doub | 1.39Å | 1.34Å | |
| C6 | N10 | sing | 1.38Å | 1.38Å | |
| C7 | C8 | sing | 1.39Å | 1.47Å | |
| C8 | O9 | doub | 1.22Å | 1.22Å | |
| N10 | C11 | sing | 1.47Å | 1.46Å | |
| N10 | C15 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | O13 | sing | 1.43Å | 1.42Å | |
| O13 | C14 | sing | 1.43Å | 1.42Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C16 | C17 | doub | 1.36Å | 1.34Å | |
| C16 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C18 | N21 | sing | 1.46Å | 1.45Å | |
| N21 | C22 | sing | 1.39Å | 1.41Å | |
| C22 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.40Å | 1.38Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C28 | sing | 1.47Å | 1.48Å | |
| C25 | C27 | doub | 1.39Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | O29 | sing | 1.35Å | 1.36Å | |
| C28 | O30 | doub | 1.21Å | 1.23Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| O29 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C17 | 120.5° | 120.2° |
| C2 | C1 | C20 | 122.2° | 119.9° |
| C1 | C2 | N3 | 121.0° | 120.8° |
| C1 | C2 | H2 | 119.5° | 119.6° |
| C17 | C1 | C20 | 117.4° | 119.9° |
| C1 | C17 | C16 | 122.6° | 119.6° |
| C1 | C17 | H17 | 118.7° | 120.2° |
| C1 | C20 | H201 | 109.5° | 109.5° |
| C1 | C20 | H202 | 109.5° | 109.5° |
| C1 | C20 | H203 | 109.4° | 109.5° |
| C2 | N3 | C4 | 120.8° | 120.4° |
| C2 | N3 | C8 | 118.4° | 119.5° |
| N3 | C2 | H2 | 119.5° | 119.6° |
| C4 | N3 | C8 | 120.7° | 120.1° |
| N3 | C4 | N5 | 121.9° | 120.9° |
| N3 | C4 | C16 | 119.1° | 119.7° |
| N3 | C8 | C7 | 115.3° | 119.2° |
| N3 | C8 | O9 | 127.0° | 120.4° |
| N5 | C4 | C16 | 119.0° | 119.4° |
| C4 | N5 | C6 | 120.8° | 121.2° |
| C4 | C16 | C17 | 116.0° | 119.4° |
| C4 | C16 | C18 | 119.5° | 120.3° |
| N5 | C6 | C7 | 121.8° | 119.8° |
| N5 | C6 | N10 | 117.7° | 120.1° |
| C7 | C6 | N10 | 120.5° | 120.1° |
| C6 | C7 | C8 | 119.5° | 118.8° |
| C6 | C7 | H7 | 120.3° | 120.6° |
| C6 | N10 | C11 | 119.9° | 121.0° |
| C6 | N10 | C15 | 116.0° | 121.0° |
| C7 | C8 | O9 | 117.8° | 120.4° |
| C8 | C7 | H7 | 120.2° | 120.6° |
| C11 | N10 | C15 | 115.0° | 118.0° |
| N10 | C11 | C12 | 108.9° | 108.4° |
| N10 | C11 | H111 | 109.6° | 109.7° |
| N10 | C11 | H112 | 109.6° | 109.6° |
| N10 | C15 | C14 | 110.2° | 108.6° |
| N10 | C15 | H151 | 109.3° | 109.6° |
| N10 | C15 | H152 | 109.3° | 109.7° |
| C11 | C12 | O13 | 109.5° | 109.2° |
| C12 | C11 | H111 | 109.6° | 109.7° |
| C12 | C11 | H112 | 109.6° | 109.7° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C12 | O13 | C14 | 109.6° | 114.2° |
| O13 | C12 | H121 | 109.5° | 109.5° |
| O13 | C12 | H122 | 109.5° | 109.5° |
| O13 | C14 | C15 | 107.2° | 109.3° |
| O13 | C14 | H141 | 110.0° | 109.5° |
| O13 | C14 | H142 | 110.0° | 109.5° |
| C14 | C15 | H151 | 109.3° | 109.6° |
| C14 | C15 | H152 | 109.3° | 109.5° |
| C15 | C14 | H141 | 110.1° | 109.6° |
| C15 | C14 | H142 | 110.1° | 109.4° |
| C17 | C16 | C18 | 124.5° | 120.2° |
| C16 | C17 | H17 | 118.7° | 120.2° |
| C16 | C18 | C19 | 111.4° | 109.4° |
| C16 | C18 | N21 | 111.6° | 109.5° |
| C16 | C18 | H18 | 109.0° | 109.5° |
| C19 | C18 | N21 | 106.0° | 109.5° |
| C19 | C18 | H18 | 109.0° | 109.5° |
| C18 | C19 | H191 | 109.5° | 109.5° |
| C18 | C19 | H192 | 109.5° | 109.5° |
| C18 | C19 | H193 | 109.5° | 109.5° |
| C18 | N21 | C22 | 115.4° | 120.0° |
| N21 | C18 | H18 | 109.7° | 109.5° |
| C18 | N21 | H21 | 108.0° | 120.0° |
| N21 | C22 | C24 | 120.6° | 120.2° |
| N21 | C22 | C26 | 121.8° | 120.2° |
| C22 | N21 | H21 | 107.9° | 120.0° |
| C24 | C22 | C26 | 117.5° | 119.6° |
| C22 | C24 | C23 | 121.5° | 119.6° |
| C22 | C24 | C28 | 122.0° | 120.2° |
| C22 | C26 | C27 | 121.6° | 120.1° |
| C22 | C26 | H26 | 119.2° | 119.9° |
| C24 | C23 | C25 | 119.6° | 119.9° |
| C23 | C24 | C28 | 116.5° | 120.2° |
| C24 | C23 | H23 | 120.2° | 120.1° |
| C23 | C25 | C27 | 120.2° | 120.4° |
| C25 | C23 | H23 | 120.2° | 120.1° |
| C23 | C25 | H25 | 119.9° | 119.8° |
| C24 | C28 | O29 | 108.6° | 120.0° |
| C24 | C28 | O30 | 124.0° | 120.0° |
| C25 | C27 | C26 | 119.6° | 120.4° |
| C27 | C25 | H25 | 119.9° | 119.8° |
| C25 | C27 | H27 | 120.2° | 119.8° |
| C27 | C26 | H26 | 119.2° | 120.0° |
| C26 | C27 | H27 | 120.2° | 119.8° |
| O29 | C28 | O30 | 127.3° | 120.0° |
| C28 | O29 | H29 | 109.5° | 117.0° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H201 | C20 | H203 | 109.5° | 109.4° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.7° |
| H151 | C15 | H152 | 109.5° | 109.8° |
| H121 | C12 | H122 | 109.5° | 109.6° |
| H141 | C14 | H142 | 109.4° | 109.6° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.4° |
| H192 | C19 | H193 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C17 | C20 | 179.8° | 179.7° |
| C1 | C2 | N3 | H2 | 180.0° | 179.9° |
| C1 | C2 | N3 | C4 | 0.7° | 0.1° |
| C1 | C2 | N3 | C8 | 180.0° | 180.0° |
| C2 | C1 | C17 | C16 | 0.3° | 0.0° |
| C2 | C1 | C17 | H17 | 179.8° | 179.9° |
| C2 | C1 | C20 | H201 | 180.0° | 0.0° |
| C2 | C1 | C20 | H202 | 60.0° | 120.0° |
| C2 | C1 | C20 | H203 | 60.0° | 120.0° |
| C17 | C1 | C2 | N3 | 0.4° | 0.0° |
| C1 | C17 | C16 | C4 | 0.4° | 0.1° |
| C1 | C17 | C16 | H17 | 180.0° | 179.9° |
| C1 | C17 | C16 | C18 | 178.8° | 179.9° |
| C17 | C1 | C2 | H2 | 179.6° | 180.0° |
| C17 | C1 | C20 | H201 | 0.2° | 179.7° |
| C17 | C1 | C20 | H202 | 120.2° | 60.3° |
| C17 | C1 | C20 | H203 | 119.8° | 59.7° |
| C20 | C1 | C2 | N3 | 179.8° | 179.7° |
| C20 | C1 | C17 | C16 | 179.9° | 179.7° |
| C20 | C1 | C2 | H2 | 0.2° | 0.3° |
| C20 | C1 | C17 | H17 | 0.1° | 0.4° |
| C1 | C20 | H201 | H202 | 120.0° | 120.0° |
| C1 | C20 | H201 | H203 | 120.0° | 120.0° |
| C1 | C20 | H202 | H203 | 120.0° | 120.1° |
| C2 | N3 | C4 | C8 | 179.3° | 179.9° |
| C2 | N3 | C4 | N5 | 179.1° | 180.0° |
| C2 | N3 | C4 | C16 | 0.9° | 0.1° |
| C2 | N3 | C8 | C7 | 179.4° | 180.0° |
| C2 | N3 | C8 | O9 | 0.3° | 0.1° |
| N3 | C4 | N5 | C16 | 180.0° | 179.9° |
| N3 | C4 | N5 | C6 | 0.1° | 0.1° |
| C4 | N3 | C8 | C7 | 0.1° | 0.1° |
| C4 | N3 | C8 | O9 | 179.6° | 180.0° |
| N3 | C4 | C16 | C17 | 0.7° | 0.1° |
| N3 | C4 | C16 | C18 | 179.1° | 180.0° |
| C4 | N3 | C2 | H2 | 179.3° | 180.0° |
| C8 | N3 | C4 | N5 | 0.1° | 0.1° |
| C8 | N3 | C4 | C16 | 179.9° | 180.0° |
| N3 | C8 | C7 | C6 | 0.4° | 0.1° |
| N3 | C8 | C7 | O9 | 179.7° | 179.9° |
| C8 | N3 | C2 | H2 | 0.0° | 0.1° |
| N3 | C8 | C7 | H7 | 179.5° | 180.0° |
| C4 | N5 | C6 | C7 | 0.3° | 0.1° |
| C4 | N5 | C6 | N10 | 179.9° | 179.9° |
| N5 | C4 | C16 | C17 | 179.3° | 180.0° |
| N5 | C4 | C16 | C18 | 0.9° | 0.1° |
| C16 | C4 | N5 | C6 | 179.9° | 180.0° |
| C4 | C16 | C17 | C18 | 178.4° | 179.9° |
| C4 | C16 | C18 | C19 | 75.0° | 65.1° |
| C4 | C16 | C18 | N21 | 166.7° | 54.9° |
| C4 | C16 | C17 | H17 | 179.6° | 180.0° |
| C4 | C16 | C18 | H18 | 45.3° | 175.0° |
| N5 | C6 | C7 | N10 | 179.6° | 180.0° |
| N5 | C6 | C7 | C8 | 0.5° | 0.1° |
| N5 | C6 | N10 | C11 | 150.4° | 153.6° |
| N5 | C6 | N10 | C15 | 5.0° | 26.1° |
| N5 | C6 | C7 | H7 | 179.5° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | O9 | 179.3° | 180.0° |
| C7 | C6 | N10 | C11 | 29.2° | 26.4° |
| C7 | C6 | N10 | C15 | 174.6° | 153.9° |
| N10 | C6 | C7 | C8 | 179.8° | 179.9° |
| C6 | N10 | C11 | C15 | 145.8° | 179.7° |
| C6 | N10 | C11 | C12 | 165.5° | 129.4° |
| C6 | N10 | C15 | C14 | 162.2° | 129.5° |
| N10 | C6 | C7 | H7 | 0.2° | 0.0° |
| C6 | N10 | C11 | H111 | 45.5° | 110.8° |
| C6 | N10 | C11 | H112 | 74.6° | 9.7° |
| C6 | N10 | C15 | H151 | 77.7° | 9.8° |
| C6 | N10 | C15 | H152 | 42.1° | 110.8° |
| O9 | C8 | C7 | H7 | 0.7° | 0.1° |
| N10 | C11 | C12 | H111 | 119.9° | 119.8° |
| N10 | C11 | C12 | H112 | 119.9° | 119.7° |
| N10 | C11 | C12 | O13 | 55.4° | 52.3° |
| C11 | N10 | C15 | C14 | 50.7° | 50.3° |
| N10 | C11 | H111 | H112 | 120.3° | 120.5° |
| C11 | N10 | C15 | H151 | 69.4° | 170.0° |
| C11 | N10 | C15 | H152 | 170.8° | 69.4° |
| N10 | C11 | C12 | H121 | 64.6° | 172.3° |
| N10 | C11 | C12 | H122 | 175.4° | 67.6° |
| C15 | N10 | C11 | C12 | 48.8° | 50.3° |
| N10 | C15 | C14 | O13 | 57.4° | 52.1° |
| N10 | C15 | C14 | H151 | 120.1° | 119.7° |
| N10 | C15 | C14 | H152 | 120.1° | 119.8° |
| C15 | N10 | C11 | H111 | 168.7° | 69.5° |
| C15 | N10 | C11 | H112 | 71.1° | 170.0° |
| N10 | C15 | H151 | H152 | 119.7° | 120.5° |
| N10 | C15 | C14 | H141 | 62.2° | 172.1° |
| N10 | C15 | C14 | H142 | 177.1° | 67.7° |
| C11 | C12 | O13 | H121 | 120.0° | 119.9° |
| C11 | C12 | O13 | H122 | 120.0° | 119.9° |
| C11 | C12 | O13 | C14 | 67.2° | 62.6° |
| C12 | C11 | H111 | H112 | 120.3° | 120.6° |
| C11 | C12 | H121 | H122 | 120.0° | 120.1° |
| C12 | O13 | C14 | C15 | 67.2° | 62.5° |
| O13 | C12 | C11 | H111 | 175.3° | 67.4° |
| O13 | C12 | C11 | H112 | 64.5° | 172.0° |
| O13 | C12 | H121 | H122 | 120.0° | 120.1° |
| C12 | O13 | C14 | H141 | 52.5° | 177.5° |
| C12 | O13 | C14 | H142 | 173.2° | 57.3° |
| O13 | C14 | C15 | H141 | 119.6° | 119.9° |
| O13 | C14 | C15 | H142 | 119.7° | 119.9° |
| O13 | C14 | C15 | H151 | 62.7° | 171.9° |
| O13 | C14 | C15 | H152 | 177.5° | 67.6° |
| C14 | O13 | C12 | H121 | 52.8° | 177.5° |
| C14 | O13 | C12 | H122 | 172.8° | 57.3° |
| O13 | C14 | H141 | H142 | 121.0° | 120.1° |
| C14 | C15 | H151 | H152 | 119.7° | 120.3° |
| C15 | C14 | H141 | H142 | 121.1° | 120.1° |
| C17 | C16 | C18 | C19 | 106.7° | 115.1° |
| C17 | C16 | C18 | N21 | 11.6° | 125.0° |
| C17 | C16 | C18 | H18 | 133.0° | 4.9° |
| C16 | C18 | C19 | N21 | 121.6° | 120.0° |
| C16 | C18 | C19 | H18 | 120.3° | 120.0° |
| C16 | C18 | N21 | H18 | 121.0° | 120.1° |
| C16 | C18 | N21 | C22 | 102.8° | 155.0° |
| C18 | C16 | C17 | H17 | 1.3° | 0.2° |
| C16 | C18 | C19 | H191 | 180.0° | 180.0° |
| C16 | C18 | C19 | H192 | 60.0° | 60.0° |
| C16 | C18 | C19 | H193 | 60.0° | 60.0° |
| C16 | C18 | N21 | H21 | 136.4° | 25.0° |
| C19 | C18 | N21 | H18 | 117.6° | 120.0° |
| C19 | C18 | N21 | C22 | 135.7° | 85.0° |
| C18 | C19 | H191 | H192 | 120.0° | 120.0° |
| C18 | C19 | H191 | H193 | 120.0° | 120.0° |
| C18 | C19 | H192 | H193 | 120.0° | 120.0° |
| C19 | C18 | N21 | H21 | 14.9° | 95.0° |
| C18 | N21 | C22 | H21 | 120.9° | 180.0° |
| C18 | N21 | C22 | C24 | 138.1° | 172.8° |
| C18 | N21 | C22 | C26 | 44.9° | 6.9° |
| N21 | C18 | C19 | H191 | 58.4° | 60.0° |
| N21 | C18 | C19 | H192 | 178.4° | 180.0° |
| N21 | C18 | C19 | H193 | 61.6° | 59.9° |
| N21 | C22 | C24 | C26 | 177.1° | 179.8° |
| N21 | C22 | C24 | C23 | 178.9° | 180.0° |
| N21 | C22 | C24 | C28 | 2.8° | 0.0° |
| N21 | C22 | C26 | C27 | 178.8° | 180.0° |
| C22 | N21 | C18 | H18 | 18.2° | 35.0° |
| N21 | C22 | C26 | H26 | 1.2° | 0.1° |
| C22 | C24 | C23 | C28 | 178.4° | 180.0° |
| C22 | C24 | C23 | C25 | 1.0° | 0.0° |
| C24 | C22 | C26 | C27 | 1.7° | 0.2° |
| C22 | C24 | C28 | O29 | 56.0° | 173.8° |
| C22 | C24 | C28 | O30 | 124.6° | 6.2° |
| C24 | C22 | N21 | H21 | 17.2° | 7.2° |
| C24 | C22 | C26 | H26 | 178.3° | 179.7° |
| C22 | C24 | C23 | H23 | 179.0° | 180.0° |
| C26 | C22 | C24 | C23 | 1.8° | 0.2° |
| C26 | C22 | C24 | C28 | 179.9° | 179.8° |
| C22 | C26 | C27 | C25 | 0.9° | 0.0° |
| C22 | C26 | C27 | H26 | 180.0° | 179.9° |
| C26 | C22 | N21 | H21 | 165.8° | 173.1° |
| C22 | C26 | C27 | H27 | 179.1° | 179.7° |
| C24 | C23 | C25 | H23 | 180.0° | 179.9° |
| C24 | C23 | C25 | C27 | 0.2° | 0.3° |
| C23 | C24 | C28 | O29 | 125.5° | 6.2° |
| C23 | C24 | C28 | O30 | 53.9° | 173.8° |
| C24 | C23 | C25 | H25 | 179.8° | 180.0° |
| C25 | C23 | C24 | C28 | 179.5° | 180.0° |
| C23 | C25 | C27 | H25 | 180.0° | 179.7° |
| C23 | C25 | C27 | C26 | 0.1° | 0.3° |
| C23 | C25 | C27 | H27 | 179.9° | 180.0° |
| C24 | C28 | O29 | O30 | 179.4° | 179.9° |
| C28 | C24 | C23 | H23 | 0.5° | 0.0° |
| C24 | C28 | O29 | H29 | 179.3° | 180.0° |
| C25 | C27 | C26 | H27 | 180.0° | 179.7° |
| C25 | C27 | C26 | H26 | 179.1° | 180.0° |
| C27 | C25 | C23 | H23 | 179.8° | 179.8° |
| C26 | C27 | C25 | H25 | 179.9° | 180.0° |
| O30 | C28 | O29 | H29 | 0.0° | 0.1° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H111 | C11 | C12 | H121 | 55.3° | 52.5° |
| H111 | C11 | C12 | H122 | 64.7° | 172.7° |
| H112 | C11 | C12 | H121 | 175.5° | 68.0° |
| H112 | C11 | C12 | H122 | 55.5° | 52.1° |
| H151 | C15 | C14 | H141 | 177.6° | 68.2° |
| H151 | C15 | C14 | H142 | 56.9° | 52.0° |
| H152 | C15 | C14 | H141 | 57.8° | 52.3° |
| H152 | C15 | C14 | H142 | 62.8° | 172.5° |
| H18 | C18 | C19 | H191 | 59.7° | 60.0° |
| H18 | C18 | C19 | H192 | 60.3° | 60.0° |
| H18 | C18 | C19 | H193 | 179.6° | 179.9° |
| H18 | C18 | N21 | H21 | 102.7° | 145.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H26 | C26 | C27 | H27 | 0.9° | 0.4° |
| H23 | C23 | C25 | H25 | 0.2° | 0.0° |
| H25 | C25 | C27 | H27 | 0.1° | 0.3° |
