A1MFS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.40Å | 1.45Å | |
| C03 | C02 | doub | 1.38Å | 1.46Å | Aromatic |
| N04 | C03 | sing | 1.32Å | 1.18Å | Aromatic |
| C05 | N04 | doub | 1.32Å | 1.48Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C07 | C06 | doub | 1.41Å | 1.36Å | Aromatic |
| C08 | C07 | sing | 1.47Å | 1.41Å | Aromatic |
| N10 | C09 | sing | 1.36Å | 1.34Å | Aromatic |
| C11 | N10 | sing | 1.47Å | 1.33Å | |
| S12 | C11 | sing | 1.84Å | 1.76Å | |
| C13 | S12 | sing | 1.83Å | 1.82Å | |
| N15 | C14 | sing | 1.47Å | 1.37Å | |
| N16 | N15 | doub | 1.12Å | 1.30Å | |
| N17 | N16 | doub | 1.12Å | 1.28Å | |
| C14 | C13 | sing | 1.53Å | 1.56Å | |
| C18 | C13 | sing | 1.54Å | 1.61Å | |
| O19 | C18 | sing | 1.43Å | 1.53Å | |
| C20 | C18 | sing | 1.53Å | 1.79Å | |
| O21 | C20 | sing | 1.43Å | 1.33Å | |
| C09 | C08 | doub | 1.36Å | 1.44Å | Aromatic |
| C22 | C08 | sing | 1.43Å | 1.59Å | |
| N23 | C22 | trip | 1.14Å | 1.07Å | |
| C02 | C07 | sing | 1.40Å | 1.47Å | Aromatic |
| C06 | N10 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C20 | sing | 1.55Å | 1.73Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N17 | H2 | sing | 0.97Å | 1.00Å | |
| O19 | H191 | sing | 0.97Å | 0.95Å | |
| O21 | H211 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 116.7° | 120.7° |
| N01 | C02 | C07 | 122.3° | 120.8° |
| C02 | N01 | H012 | 109.5° | 120.0° |
| C02 | N01 | H011 | 109.5° | 120.1° |
| C02 | C03 | N04 | 120.9° | 120.9° |
| C03 | C02 | C07 | 121.0° | 118.5° |
| C02 | C03 | H031 | 119.6° | 119.6° |
| C03 | N04 | C05 | 121.9° | 122.7° |
| N04 | C03 | H031 | 119.6° | 119.5° |
| N04 | C05 | C06 | 120.3° | 120.5° |
| N04 | C05 | H051 | 119.9° | 119.7° |
| C05 | C06 | C07 | 119.5° | 118.6° |
| C05 | C06 | N10 | 130.4° | 134.0° |
| C06 | C05 | H051 | 119.8° | 119.8° |
| C06 | C07 | C08 | 106.6° | 106.1° |
| C06 | C07 | C02 | 116.5° | 118.8° |
| C07 | C06 | N10 | 110.0° | 107.3° |
| C07 | C08 | C09 | 107.1° | 106.5° |
| C07 | C08 | C22 | 125.1° | 126.7° |
| C08 | C07 | C02 | 136.9° | 135.1° |
| C09 | N10 | C11 | 132.4° | 124.8° |
| N10 | C09 | C08 | 108.1° | 109.7° |
| C09 | N10 | C06 | 108.0° | 110.4° |
| N10 | C09 | H091 | 125.9° | 125.1° |
| N10 | C11 | S12 | 111.5° | 111.1° |
| C11 | N10 | C06 | 119.4° | 124.8° |
| N10 | C11 | C20 | 125.5° | 111.1° |
| N10 | C11 | H111 | 107.5° | 111.0° |
| C11 | S12 | C13 | 98.6° | 95.8° |
| S12 | C11 | C20 | 103.6° | 101.0° |
| S12 | C11 | H111 | 103.1° | 111.1° |
| S12 | C13 | C14 | 119.7° | 110.4° |
| S12 | C13 | C18 | 108.1° | 105.0° |
| S12 | C13 | H1 | 104.4° | 110.3° |
| C14 | N15 | N16 | 118.7° | 119.9° |
| N15 | C14 | C13 | 107.5° | 109.4° |
| N15 | C14 | H141 | 110.0° | 109.5° |
| N15 | C14 | H142 | 109.9° | 109.4° |
| N15 | N16 | N17 | 179.3° | 179.9° |
| N16 | N17 | H2 | 112.0° | 120.0° |
| C14 | C13 | C18 | 110.5° | 110.4° |
| C14 | C13 | H1 | 106.9° | 110.3° |
| C13 | C14 | H141 | 110.0° | 109.5° |
| C13 | C14 | H142 | 110.0° | 109.5° |
| C13 | C18 | O19 | 107.7° | 108.9° |
| C13 | C18 | C20 | 100.4° | 112.5° |
| C18 | C13 | H1 | 106.4° | 110.3° |
| C13 | C18 | H181 | 111.9° | 108.9° |
| O19 | C18 | C20 | 113.7° | 108.8° |
| O19 | C18 | H181 | 113.0° | 108.9° |
| C18 | O19 | H191 | 109.5° | 114.0° |
| C18 | C20 | O21 | 105.8° | 109.6° |
| C18 | C20 | C11 | 94.8° | 109.0° |
| C20 | C18 | H181 | 109.5° | 108.9° |
| C18 | C20 | H201 | 108.8° | 109.6° |
| O21 | C20 | C11 | 119.6° | 109.6° |
| O21 | C20 | H201 | 115.8° | 109.5° |
| C20 | O21 | H211 | 109.5° | 114.0° |
| C09 | C08 | C22 | 127.8° | 126.8° |
| C08 | C09 | H091 | 125.9° | 125.2° |
| C08 | C22 | N23 | 179.1° | 179.9° |
| C20 | C11 | H111 | 103.3° | 111.1° |
| C11 | C20 | H201 | 109.5° | 109.6° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H012 | N01 | H011 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C07 | 179.6° | 179.7° |
| N01 | C02 | C03 | N04 | 179.2° | 179.9° |
| N01 | C02 | C07 | C06 | 179.4° | 180.0° |
| N01 | C02 | C07 | C08 | 0.1° | 0.1° |
| N01 | C02 | C03 | H031 | 0.8° | 0.0° |
| C02 | N01 | H012 | H011 | 120.0° | 180.0° |
| C02 | C03 | N04 | H031 | 180.0° | 179.9° |
| C02 | C03 | N04 | C05 | 1.4° | 0.1° |
| C03 | C02 | C07 | C06 | 1.0° | 0.3° |
| C03 | C02 | C07 | C08 | 179.5° | 179.8° |
| C03 | C02 | N01 | H012 | 180.0° | 179.7° |
| C03 | C02 | N01 | H011 | 60.0° | 0.3° |
| C03 | N04 | C05 | C06 | 1.4° | 0.3° |
| N04 | C03 | C02 | C07 | 1.2° | 0.2° |
| C03 | N04 | C05 | H051 | 178.5° | 180.0° |
| N04 | C05 | C06 | H051 | 180.0° | 179.7° |
| N04 | C05 | C06 | C07 | 1.2° | 0.2° |
| N04 | C05 | C06 | N10 | 177.9° | 179.7° |
| C05 | N04 | C03 | H031 | 178.7° | 180.0° |
| C05 | C06 | C07 | N10 | 177.3° | 179.9° |
| C05 | C06 | C07 | C08 | 179.3° | 180.0° |
| C05 | C06 | N10 | C09 | 180.0° | 179.9° |
| C05 | C06 | N10 | C11 | 2.9° | 0.1° |
| C05 | C06 | C07 | C02 | 1.0° | 0.1° |
| C06 | C07 | C08 | C02 | 179.6° | 179.9° |
| C07 | C06 | N10 | C09 | 3.0° | 0.0° |
| C07 | C06 | N10 | C11 | 179.8° | 180.0° |
| C06 | C07 | C08 | C09 | 0.3° | 0.1° |
| C06 | C07 | C08 | C22 | 178.8° | 180.0° |
| C07 | C06 | C05 | H051 | 178.8° | 179.9° |
| C07 | C08 | C09 | N10 | 1.6° | 0.1° |
| C07 | C08 | C09 | C22 | 179.0° | 179.9° |
| C07 | C08 | C22 | N23 | 172.1° | 129.0° |
| C08 | C07 | C06 | N10 | 2.0° | 0.1° |
| C07 | C08 | C09 | H091 | 178.4° | 180.0° |
| C09 | N10 | C11 | C06 | 176.3° | 180.0° |
| C09 | N10 | C11 | S12 | 30.3° | 153.4° |
| N10 | C09 | C08 | H091 | 180.0° | 179.9° |
| N10 | C09 | C08 | C22 | 179.4° | 179.9° |
| C09 | N10 | C11 | C20 | 95.9° | 95.0° |
| C09 | N10 | C11 | H111 | 142.7° | 29.2° |
| N10 | C11 | S12 | C20 | 137.5° | 118.0° |
| N10 | C11 | S12 | H111 | 115.1° | 124.1° |
| N10 | C11 | S12 | C13 | 106.4° | 153.3° |
| N10 | C11 | C20 | C18 | 76.5° | 159.4° |
| N10 | C11 | C20 | O21 | 172.3° | 80.7° |
| C11 | N10 | C09 | C08 | 179.4° | 180.0° |
| N10 | C11 | C20 | H111 | 123.3° | 124.1° |
| N10 | C11 | C20 | H201 | 35.4° | 39.5° |
| C11 | N10 | C09 | H091 | 0.6° | 0.0° |
| C11 | S12 | C13 | C14 | 133.2° | 138.7° |
| C11 | S12 | C13 | C18 | 5.5° | 19.7° |
| S12 | C11 | C20 | C18 | 52.9° | 41.4° |
| S12 | C11 | C20 | O21 | 58.3° | 161.3° |
| S12 | C11 | N10 | C06 | 153.4° | 26.6° |
| S12 | C11 | C20 | H111 | 107.3° | 117.9° |
| C11 | S12 | C13 | H1 | 107.4° | 99.1° |
| S12 | C11 | C20 | H201 | 164.8° | 78.5° |
| S12 | C13 | C14 | N15 | 5.1° | 61.4° |
| S12 | C13 | C14 | C18 | 126.5° | 115.6° |
| S12 | C13 | C14 | H1 | 118.2° | 122.2° |
| S12 | C13 | C18 | H1 | 111.6° | 118.9° |
| S12 | C13 | C18 | O19 | 157.4° | 117.8° |
| S12 | C13 | C18 | C20 | 38.3° | 2.8° |
| C13 | S12 | C11 | C20 | 31.0° | 35.3° |
| C13 | S12 | C11 | H111 | 138.5° | 82.6° |
| S12 | C13 | C14 | H141 | 124.8° | 178.6° |
| S12 | C13 | C14 | H142 | 114.5° | 58.5° |
| S12 | C13 | C18 | H181 | 77.8° | 123.6° |
| C14 | N15 | N16 | N17 | 24.4° | 176.9° |
| N15 | C14 | C13 | H141 | 119.7° | 120.0° |
| N15 | C14 | C13 | H142 | 119.7° | 119.9° |
| N15 | C14 | C13 | C18 | 121.4° | 177.0° |
| N15 | C14 | C13 | H1 | 123.3° | 60.8° |
| N15 | C14 | H141 | H142 | 120.9° | 120.0° |
| N16 | N15 | C14 | C13 | 99.7° | 120.0° |
| N16 | N15 | C14 | H141 | 20.0° | 0.0° |
| N16 | N15 | C14 | H142 | 140.6° | 120.0° |
| N15 | N16 | N17 | H2 | 0.0° | 86.9° |
| C14 | C13 | C18 | H1 | 115.6° | 122.2° |
| C14 | C13 | C18 | O19 | 69.8° | 123.2° |
| C14 | C13 | C18 | C20 | 171.0° | 116.1° |
| C13 | C14 | H141 | H142 | 121.0° | 120.0° |
| C14 | C13 | C18 | H181 | 55.0° | 4.6° |
| C13 | C18 | O19 | C20 | 110.3° | 122.9° |
| C13 | C18 | O19 | H181 | 124.1° | 118.6° |
| C13 | C18 | C20 | H181 | 117.9° | 120.8° |
| C13 | C18 | C20 | O21 | 66.8° | 150.0° |
| C13 | C18 | C20 | C11 | 55.7° | 30.1° |
| C18 | C13 | C14 | H141 | 1.7° | 62.9° |
| C18 | C13 | C14 | H142 | 118.9° | 57.1° |
| C13 | C18 | C20 | H201 | 168.2° | 89.8° |
| C13 | C18 | O19 | H191 | 180.0° | 61.5° |
| O19 | C18 | C20 | H181 | 127.4° | 118.5° |
| O19 | C18 | C20 | O21 | 47.9° | 29.3° |
| O19 | C18 | C20 | C11 | 170.4° | 90.6° |
| O19 | C18 | C13 | H1 | 45.8° | 1.1° |
| O19 | C18 | C20 | H201 | 77.1° | 149.5° |
| C18 | C20 | O21 | C11 | 105.1° | 119.5° |
| C18 | C20 | O21 | H201 | 120.6° | 120.2° |
| C18 | C20 | C11 | H201 | 111.9° | 119.9° |
| C18 | C20 | C11 | H111 | 160.2° | 76.5° |
| C20 | C18 | C13 | H1 | 73.4° | 121.7° |
| C20 | C18 | O19 | H191 | 69.7° | 175.6° |
| C18 | C20 | O21 | H211 | 180.0° | 60.5° |
| O21 | C20 | C11 | H201 | 136.9° | 120.2° |
| O21 | C20 | C11 | H111 | 49.0° | 43.4° |
| O21 | C20 | C18 | H181 | 175.3° | 89.2° |
| C09 | C08 | C22 | N23 | 6.8° | 51.2° |
| C09 | C08 | C07 | C02 | 179.8° | 180.0° |
| C08 | C09 | N10 | C06 | 2.8° | 0.0° |
| C22 | C08 | C07 | C02 | 0.8° | 0.1° |
| C22 | C08 | C09 | H091 | 0.6° | 0.1° |
| C02 | C07 | C06 | N10 | 178.4° | 180.0° |
| C07 | C02 | C03 | H031 | 178.8° | 179.7° |
| C07 | C02 | N01 | H012 | 0.4° | 0.0° |
| C07 | C02 | N01 | H011 | 120.4° | 180.0° |
| C06 | N10 | C11 | C20 | 80.5° | 85.0° |
| C06 | N10 | C11 | H111 | 41.0° | 150.8° |
| N10 | C06 | C05 | H051 | 2.0° | 0.0° |
| C06 | N10 | C09 | H091 | 177.3° | 179.9° |
| C11 | C20 | C18 | H181 | 62.1° | 150.9° |
| C11 | C20 | O21 | H211 | 74.9° | 180.0° |
| H111 | C11 | C20 | H201 | 87.9° | 163.6° |
| H1 | C13 | C14 | H141 | 117.0° | 59.3° |
| H1 | C13 | C14 | H142 | 3.6° | 179.3° |
| H1 | C13 | C18 | H181 | 170.6° | 117.5° |
| H181 | C18 | C20 | H201 | 50.3° | 31.0° |
| H181 | C18 | O19 | H191 | 55.9° | 57.1° |
| H201 | C20 | O21 | H211 | 59.4° | 59.7° |
