A1B62
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C02 | sing | 1.37Å | 1.44Å | |
| N03 | C02 | sing | 1.36Å | 1.34Å | |
| N03 | C04 | sing | 1.35Å | 1.34Å | |
| C02 | N01 | doub | 1.31Å | 1.33Å | |
| O10 | C04 | doub | 1.22Å | 1.19Å | |
| C04 | C08 | sing | 1.43Å | 1.42Å | |
| N01 | C09 | sing | 1.35Å | 1.34Å | |
| C08 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C05 | sing | 1.45Å | 1.46Å | Aromatic |
| C09 | S07 | sing | 1.76Å | 1.72Å | Aromatic |
| C05 | C06 | doub | 1.32Å | 1.41Å | Aromatic |
| S07 | C06 | sing | 1.75Å | 1.69Å | Aromatic |
| C06 | C29 | sing | 1.51Å | 1.52Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| O28 | C26 | doub | 1.21Å | 1.27Å | |
| C32 | C16 | sing | 1.51Å | 1.53Å | |
| F33 | C12 | sing | 1.35Å | 1.36Å | |
| C16 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C15 | doub | 1.34Å | 1.40Å | Aromatic |
| C26 | O27 | sing | 1.34Å | 1.26Å | |
| C26 | C20 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | doub | 1.37Å | 1.41Å | Aromatic |
| C15 | S14 | sing | 1.71Å | 1.69Å | Aromatic |
| C13 | S14 | sing | 1.76Å | 1.68Å | Aromatic |
| C13 | C17 | sing | 1.46Å | 1.53Å | |
| N19 | C17 | sing | 1.35Å | 1.45Å | |
| N19 | C20 | sing | 1.46Å | 1.44Å | |
| C17 | O18 | doub | 1.22Å | 1.18Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| O25 | C23 | doub | 1.21Å | 1.27Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| C23 | O24 | sing | 1.34Å | 1.26Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| N11 | H6 | sing | 0.97Å | 1.00Å | |
| N11 | H7 | sing | 0.97Å | 1.00Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C29 | H10 | sing | 1.09Å | 1.10Å | |
| C29 | H11 | sing | 1.09Å | 1.10Å | |
| C30 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C32 | H16 | sing | 1.09Å | 1.10Å | |
| C32 | H17 | sing | 1.09Å | 1.10Å | |
| N03 | H18 | sing | 0.97Å | 1.00Å | |
| N19 | H19 | sing | 0.97Å | 1.00Å | |
| O24 | H20 | sing | 0.97Å | 0.95Å | |
| O27 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C02 | N03 | 118.7° | 119.2° |
| N11 | C02 | N01 | 118.0° | 119.2° |
| C02 | N11 | H6 | 120.0° | 120.0° |
| C02 | N11 | H7 | 120.0° | 120.0° |
| C02 | N03 | C04 | 119.3° | 120.3° |
| N03 | C02 | N01 | 123.3° | 121.6° |
| C02 | N03 | H18 | 120.4° | 119.9° |
| N03 | C04 | O10 | 120.9° | 120.5° |
| N03 | C04 | C08 | 120.0° | 118.9° |
| C04 | N03 | H18 | 120.4° | 119.8° |
| C02 | N01 | C09 | 120.1° | 121.6° |
| O10 | C04 | C08 | 119.1° | 120.6° |
| C04 | C08 | C09 | 117.9° | 117.9° |
| C04 | C08 | C05 | 128.2° | 130.0° |
| N01 | C09 | C08 | 119.3° | 119.7° |
| N01 | C09 | S07 | 135.3° | 130.7° |
| C09 | C08 | C05 | 113.9° | 112.1° |
| C08 | C09 | S07 | 105.4° | 109.6° |
| C08 | C05 | C06 | 114.7° | 114.8° |
| C08 | C05 | H9 | 122.6° | 122.6° |
| C09 | S07 | C06 | 100.5° | 92.1° |
| C05 | C06 | S07 | 105.5° | 111.3° |
| C05 | C06 | C29 | 128.3° | 124.4° |
| C06 | C05 | H9 | 122.6° | 122.6° |
| S07 | C06 | C29 | 126.3° | 124.3° |
| C06 | C29 | C30 | 110.7° | 109.5° |
| C06 | C29 | H10 | 109.1° | 109.5° |
| C06 | C29 | H11 | 109.2° | 109.4° |
| C29 | C30 | C31 | 112.0° | 109.5° |
| C30 | C29 | H10 | 109.2° | 109.5° |
| C30 | C29 | H11 | 109.2° | 109.5° |
| C29 | C30 | H12 | 108.8° | 109.5° |
| C29 | C30 | H13 | 108.8° | 109.5° |
| C30 | C31 | C32 | 110.4° | 109.5° |
| C31 | C30 | H12 | 108.8° | 109.5° |
| C31 | C30 | H13 | 108.8° | 109.5° |
| C30 | C31 | H14 | 109.2° | 109.4° |
| C30 | C31 | H15 | 109.2° | 109.5° |
| C31 | C32 | C16 | 114.3° | 109.4° |
| C32 | C31 | H14 | 109.3° | 109.5° |
| C32 | C31 | H15 | 109.3° | 109.5° |
| C31 | C32 | H16 | 108.2° | 109.5° |
| C31 | C32 | H17 | 108.2° | 109.4° |
| O28 | C26 | O27 | 119.9° | 120.0° |
| O28 | C26 | C20 | 120.9° | 120.0° |
| C32 | C16 | C12 | 121.9° | 122.5° |
| C32 | C16 | C15 | 123.6° | 122.4° |
| C16 | C32 | H16 | 108.3° | 109.5° |
| C16 | C32 | H17 | 108.3° | 109.5° |
| F33 | C12 | C16 | 122.0° | 123.4° |
| F33 | C12 | C13 | 123.5° | 123.4° |
| C12 | C16 | C15 | 114.5° | 115.1° |
| C16 | C12 | C13 | 114.5° | 113.2° |
| C16 | C15 | S14 | 105.4° | 111.0° |
| C16 | C15 | H1 | 127.3° | 124.5° |
| O27 | C26 | C20 | 119.1° | 120.0° |
| C26 | O27 | H21 | 109.5° | 117.0° |
| C26 | C20 | N19 | 108.4° | 109.5° |
| C26 | C20 | C21 | 107.9° | 109.5° |
| C26 | C20 | H8 | 110.5° | 109.5° |
| C12 | C13 | S14 | 105.5° | 109.0° |
| C12 | C13 | C17 | 127.9° | 125.5° |
| C15 | S14 | C13 | 100.2° | 91.6° |
| S14 | C15 | H1 | 127.3° | 124.5° |
| S14 | C13 | C17 | 126.5° | 125.5° |
| C13 | C17 | N19 | 119.9° | 120.0° |
| C13 | C17 | O18 | 120.2° | 120.0° |
| C17 | N19 | C20 | 120.7° | 120.0° |
| N19 | C17 | O18 | 119.9° | 120.0° |
| C17 | N19 | H19 | 119.6° | 120.0° |
| N19 | C20 | C21 | 107.8° | 109.4° |
| N19 | C20 | H8 | 111.7° | 109.5° |
| C20 | N19 | H19 | 119.6° | 120.0° |
| C20 | C21 | C22 | 114.4° | 109.5° |
| C20 | C21 | H2 | 108.2° | 109.5° |
| C20 | C21 | H3 | 108.2° | 109.5° |
| C21 | C20 | H8 | 110.6° | 109.5° |
| C21 | C22 | C23 | 110.2° | 109.5° |
| C22 | C21 | H2 | 108.2° | 109.5° |
| C22 | C21 | H3 | 108.2° | 109.5° |
| C21 | C22 | H4 | 109.3° | 109.4° |
| C21 | C22 | H5 | 109.3° | 109.4° |
| O25 | C23 | C22 | 119.7° | 120.0° |
| O25 | C23 | O24 | 120.3° | 120.0° |
| C22 | C23 | O24 | 120.0° | 120.0° |
| C23 | C22 | H4 | 109.3° | 109.5° |
| C23 | C22 | H5 | 109.3° | 109.5° |
| C23 | O24 | H20 | 109.5° | 117.0° |
| H2 | C21 | H3 | 109.4° | 109.4° |
| H4 | C22 | H5 | 109.5° | 109.4° |
| H6 | N11 | H7 | 120.0° | 120.0° |
| H10 | C29 | H11 | 109.5° | 109.5° |
| H12 | C30 | H13 | 109.5° | 109.4° |
| H14 | C31 | H15 | 109.4° | 109.5° |
| H16 | C32 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C02 | N03 | N01 | 180.0° | 179.7° |
| N11 | C02 | N03 | C04 | 179.5° | 180.0° |
| N11 | C02 | N01 | C09 | 179.6° | 180.0° |
| C02 | N11 | H6 | H7 | 179.9° | 179.9° |
| N11 | C02 | N03 | H18 | 0.5° | 0.1° |
| C02 | N03 | C04 | H18 | 180.0° | 179.9° |
| C02 | N03 | C04 | O10 | 179.7° | 179.7° |
| C02 | N03 | C04 | C08 | 0.6° | 0.0° |
| N03 | C02 | N01 | C09 | 0.4° | 0.3° |
| N03 | C02 | N11 | H6 | 180.0° | 179.7° |
| N03 | C02 | N11 | H7 | 0.0° | 0.4° |
| C04 | N03 | C02 | N01 | 0.5° | 0.3° |
| N03 | C04 | O10 | C08 | 179.7° | 179.7° |
| N03 | C04 | C08 | C09 | 0.6° | 0.2° |
| N03 | C04 | C08 | C05 | 179.4° | 180.0° |
| C02 | N01 | C09 | C08 | 0.4° | 0.0° |
| C02 | N01 | C09 | S07 | 179.3° | 179.7° |
| N01 | C02 | N11 | H6 | 0.0° | 0.0° |
| N01 | C02 | N11 | H7 | 180.0° | 179.9° |
| N01 | C02 | N03 | H18 | 179.5° | 179.8° |
| O10 | C04 | C08 | C09 | 179.6° | 180.0° |
| O10 | C04 | C08 | C05 | 0.3° | 0.3° |
| O10 | C04 | N03 | H18 | 0.3° | 0.2° |
| C04 | C08 | C09 | N01 | 0.6° | 0.3° |
| C04 | C08 | C09 | C05 | 180.0° | 179.8° |
| C04 | C08 | C09 | S07 | 179.2° | 180.0° |
| C04 | C08 | C05 | C06 | 179.5° | 179.8° |
| C04 | C08 | C05 | H9 | 0.4° | 0.2° |
| C08 | C04 | N03 | H18 | 179.4° | 180.0° |
| N01 | C09 | C08 | S07 | 179.8° | 179.7° |
| N01 | C09 | C08 | C05 | 179.5° | 180.0° |
| N01 | C09 | S07 | C06 | 179.5° | 179.7° |
| C09 | C08 | C05 | C06 | 0.4° | 0.4° |
| C08 | C09 | S07 | C06 | 0.7° | 0.0° |
| C09 | C08 | C05 | H9 | 179.6° | 180.0° |
| C05 | C08 | C09 | S07 | 0.7° | 0.2° |
| C08 | C05 | C06 | H9 | 180.0° | 179.6° |
| C08 | C05 | C06 | S07 | 0.1° | 0.4° |
| C08 | C05 | C06 | C29 | 179.8° | 179.6° |
| C09 | S07 | C06 | C05 | 0.5° | 0.2° |
| C09 | S07 | C06 | C29 | 179.8° | 179.7° |
| C05 | C06 | S07 | C29 | 179.7° | 180.0° |
| C05 | C06 | C29 | C30 | 75.6° | 90.0° |
| C05 | C06 | C29 | H10 | 44.6° | 149.9° |
| C05 | C06 | C29 | H11 | 164.2° | 30.0° |
| S07 | C06 | C29 | C30 | 104.7° | 90.0° |
| S07 | C06 | C05 | H9 | 179.9° | 180.0° |
| S07 | C06 | C29 | H10 | 135.1° | 30.1° |
| S07 | C06 | C29 | H11 | 15.5° | 150.1° |
| C06 | C29 | C30 | H10 | 120.2° | 120.1° |
| C06 | C29 | C30 | H11 | 120.2° | 119.9° |
| C06 | C29 | C30 | C31 | 43.8° | 179.9° |
| C29 | C06 | C05 | H9 | 0.2° | 0.0° |
| C06 | C29 | H10 | H11 | 119.4° | 120.0° |
| C06 | C29 | C30 | H12 | 76.6° | 60.0° |
| C06 | C29 | C30 | H13 | 164.2° | 60.0° |
| C29 | C30 | C31 | H12 | 120.4° | 120.0° |
| C29 | C30 | C31 | H13 | 120.4° | 120.0° |
| C29 | C30 | C31 | C32 | 161.9° | 180.0° |
| C30 | C29 | H10 | H11 | 119.4° | 120.0° |
| C29 | C30 | H12 | H13 | 118.8° | 119.9° |
| C29 | C30 | C31 | H14 | 41.7° | 60.0° |
| C29 | C30 | C31 | H15 | 78.0° | 60.0° |
| C30 | C31 | C32 | H14 | 120.1° | 119.9° |
| C30 | C31 | C32 | H15 | 120.2° | 120.0° |
| C30 | C31 | C32 | C16 | 173.8° | 180.0° |
| C31 | C30 | C29 | H10 | 164.0° | 60.0° |
| C31 | C30 | C29 | H11 | 76.4° | 60.0° |
| C31 | C30 | H12 | H13 | 118.9° | 120.0° |
| C30 | C31 | H14 | H15 | 119.6° | 120.0° |
| C30 | C31 | C32 | H16 | 53.0° | 60.0° |
| C30 | C31 | C32 | H17 | 65.5° | 60.0° |
| C31 | C32 | C16 | H16 | 120.7° | 120.0° |
| C31 | C32 | C16 | H17 | 120.7° | 120.0° |
| C31 | C32 | C16 | C12 | 76.8° | 85.0° |
| C31 | C32 | C16 | C15 | 104.5° | 95.1° |
| C32 | C31 | C30 | H12 | 77.8° | 60.0° |
| C32 | C31 | C30 | H13 | 41.5° | 60.0° |
| C32 | C31 | H14 | H15 | 119.6° | 120.1° |
| C31 | C32 | H16 | H17 | 117.8° | 120.0° |
| O28 | C26 | O27 | C20 | 179.0° | 179.9° |
| O28 | C26 | C20 | N19 | 9.2° | 0.0° |
| O28 | C26 | C20 | C21 | 107.2° | 119.9° |
| O28 | C26 | C20 | H8 | 131.9° | 120.1° |
| O28 | C26 | O27 | H21 | 0.0° | 0.1° |
| C32 | C16 | C12 | F33 | 0.8° | 0.2° |
| C32 | C16 | C12 | C15 | 178.8° | 179.9° |
| C32 | C16 | C12 | C13 | 179.0° | 180.0° |
| C32 | C16 | C15 | S14 | 179.1° | 180.0° |
| C32 | C16 | C15 | H1 | 1.0° | 0.1° |
| C16 | C32 | C31 | H14 | 66.1° | 60.1° |
| C16 | C32 | C31 | H15 | 53.6° | 60.0° |
| C16 | C32 | H16 | H17 | 117.8° | 120.0° |
| F33 | C12 | C16 | C13 | 179.9° | 179.8° |
| F33 | C12 | C16 | C15 | 179.6° | 179.7° |
| F33 | C12 | C13 | S14 | 179.8° | 179.8° |
| F33 | C12 | C13 | C17 | 1.1° | 0.3° |
| C12 | C16 | C15 | S14 | 0.3° | 0.0° |
| C16 | C12 | C13 | S14 | 0.1° | 0.0° |
| C16 | C12 | C13 | C17 | 179.0° | 180.0° |
| C12 | C16 | C15 | H1 | 179.7° | 180.0° |
| C12 | C16 | C32 | H16 | 162.5° | 155.0° |
| C12 | C16 | C32 | H17 | 43.9° | 34.9° |
| C15 | C16 | C12 | C13 | 0.3° | 0.0° |
| C16 | C15 | S14 | H1 | 180.0° | 180.0° |
| C16 | C15 | S14 | C13 | 0.2° | 0.0° |
| C15 | C16 | C32 | H16 | 16.2° | 24.9° |
| C15 | C16 | C32 | H17 | 134.7° | 145.0° |
| O27 | C26 | C20 | N19 | 171.8° | 180.0° |
| O27 | C26 | C20 | C21 | 71.8° | 60.0° |
| O27 | C26 | C20 | H8 | 49.1° | 60.0° |
| C26 | C20 | N19 | C17 | 99.6° | 85.0° |
| C26 | C20 | N19 | C21 | 116.5° | 120.0° |
| C26 | C20 | N19 | H8 | 121.9° | 120.0° |
| C26 | C20 | C21 | H8 | 120.9° | 120.0° |
| C26 | C20 | C21 | C22 | 167.9° | 175.0° |
| C26 | C20 | C21 | H2 | 71.4° | 55.0° |
| C26 | C20 | C21 | H3 | 47.1° | 65.0° |
| C26 | C20 | N19 | H19 | 80.4° | 95.0° |
| C20 | C26 | O27 | H21 | 179.0° | 180.0° |
| C12 | C13 | S14 | C15 | 0.1° | 0.0° |
| C12 | C13 | S14 | C17 | 179.1° | 180.0° |
| C12 | C13 | C17 | N19 | 2.9° | 180.0° |
| C12 | C13 | C17 | O18 | 176.1° | 0.0° |
| C15 | S14 | C13 | C17 | 179.2° | 180.0° |
| S14 | C13 | C17 | N19 | 178.2° | 0.0° |
| S14 | C13 | C17 | O18 | 2.8° | 180.0° |
| C13 | S14 | C15 | H1 | 179.8° | 180.0° |
| C13 | C17 | N19 | O18 | 179.0° | 180.0° |
| C13 | C17 | N19 | C20 | 179.0° | 180.0° |
| C13 | C17 | N19 | H19 | 1.0° | 0.0° |
| C17 | N19 | C20 | H19 | 180.0° | 180.0° |
| C17 | N19 | C20 | C21 | 143.9° | 155.0° |
| C17 | N19 | C20 | H8 | 22.3° | 35.0° |
| C20 | N19 | C17 | O18 | 0.0° | 0.0° |
| N19 | C20 | C21 | H8 | 122.3° | 120.0° |
| N19 | C20 | C21 | C22 | 75.3° | 65.0° |
| N19 | C20 | C21 | H2 | 45.4° | 175.0° |
| N19 | C20 | C21 | H3 | 163.9° | 55.0° |
| O18 | C17 | N19 | H19 | 179.9° | 180.0° |
| C20 | C21 | C22 | H2 | 120.7° | 120.0° |
| C20 | C21 | C22 | H3 | 120.8° | 120.0° |
| C20 | C21 | C22 | C23 | 169.6° | 180.0° |
| C20 | C21 | H2 | H3 | 117.7° | 120.0° |
| C20 | C21 | C22 | H4 | 49.5° | 60.0° |
| C20 | C21 | C22 | H5 | 70.3° | 59.9° |
| C21 | C20 | N19 | H19 | 36.1° | 25.0° |
| C21 | C22 | C23 | O25 | 29.6° | 0.0° |
| C21 | C22 | C23 | H4 | 120.1° | 120.0° |
| C21 | C22 | C23 | H5 | 120.1° | 120.0° |
| C21 | C22 | C23 | O24 | 150.1° | 180.0° |
| C22 | C21 | H2 | H3 | 117.7° | 120.0° |
| C21 | C22 | H4 | H5 | 119.6° | 119.9° |
| C22 | C21 | C20 | H8 | 47.0° | 55.0° |
| O25 | C23 | C22 | O24 | 179.8° | 180.0° |
| O25 | C23 | C22 | H4 | 149.8° | 120.0° |
| O25 | C23 | C22 | H5 | 90.5° | 120.0° |
| O25 | C23 | O24 | H20 | 0.0° | 0.0° |
| C23 | C22 | C21 | H2 | 69.6° | 60.0° |
| C23 | C22 | C21 | H3 | 48.9° | 60.0° |
| C23 | C22 | H4 | H5 | 119.7° | 120.0° |
| C22 | C23 | O24 | H20 | 179.8° | 180.0° |
| O24 | C23 | C22 | H4 | 30.0° | 60.0° |
| O24 | C23 | C22 | H5 | 89.7° | 60.0° |
| H2 | C21 | C22 | H4 | 170.2° | 60.0° |
| H2 | C21 | C22 | H5 | 50.5° | 180.0° |
| H2 | C21 | C20 | H8 | 167.7° | 65.0° |
| H3 | C21 | C22 | H4 | 71.3° | 180.0° |
| H3 | C21 | C22 | H5 | 169.0° | 60.1° |
| H3 | C21 | C20 | H8 | 73.8° | 175.0° |
| H8 | C20 | N19 | H19 | 157.7° | 145.0° |
| H10 | C29 | C30 | H12 | 43.6° | 180.0° |
| H10 | C29 | C30 | H13 | 75.6° | 60.1° |
| H11 | C29 | C30 | H12 | 163.3° | 60.0° |
| H11 | C29 | C30 | H13 | 44.0° | 179.9° |
| H12 | C30 | C31 | H14 | 162.1° | 180.0° |
| H12 | C30 | C31 | H15 | 42.4° | 60.0° |
| H13 | C30 | C31 | H14 | 78.6° | 60.0° |
| H13 | C30 | C31 | H15 | 161.7° | 180.0° |
| H14 | C31 | C32 | H16 | 173.2° | 59.9° |
| H14 | C31 | C32 | H17 | 54.6° | 180.0° |
| H15 | C31 | C32 | H16 | 67.1° | 180.0° |
| H15 | C31 | C32 | H17 | 174.3° | 60.0° |
