1R4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C08 | sing | 1.47Å | 1.43Å | |
| C08 | C09 | sing | 1.51Å | 1.50Å | |
| C08 | C07 | sing | 1.53Å | 1.49Å | |
| S15 | C16 | sing | 1.81Å | 1.74Å | |
| S15 | C14 | sing | 1.81Å | 1.79Å | |
| C06 | C07 | sing | 1.53Å | 1.55Å | |
| C06 | C05 | sing | 1.51Å | 1.54Å | |
| O27 | C17 | doub | 1.21Å | 1.21Å | |
| O10 | C09 | doub | 1.21Å | 1.28Å | |
| N04 | C05 | sing | 1.35Å | 1.45Å | |
| N04 | C03 | sing | 1.47Å | 1.45Å | |
| C09 | O11 | sing | 1.34Å | 1.27Å | |
| C05 | O13 | doub | 1.21Å | 1.20Å | |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.47Å | 1.50Å | |
| C26 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C26 | C18 | sing | 1.40Å | 1.49Å | Aromatic |
| C14 | C03 | sing | 1.53Å | 1.48Å | |
| O32 | C30 | doub | 1.21Å | 1.32Å | |
| C25 | C21 | sing | 1.38Å | 1.50Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.50Å | |
| N28 | C02 | sing | 1.35Å | 1.42Å | |
| N28 | C29 | sing | 1.46Å | 1.44Å | |
| C30 | O31 | sing | 1.34Å | 1.33Å | |
| C30 | C29 | sing | 1.51Å | 1.52Å | |
| C02 | O01 | doub | 1.21Å | 1.25Å | |
| O23 | N22 | sing | 1.22Å | 1.22Å | |
| C19 | C20 | sing | 1.38Å | 1.49Å | Aromatic |
| C21 | N22 | sing | 1.48Å | 1.41Å | |
| C21 | C20 | doub | 1.38Å | 1.36Å | Aromatic |
| N22 | O24 | doub | 1.22Å | 1.23Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| O11 | H1 | sing | 0.97Å | 0.95Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| N28 | H281 | sing | 0.97Å | 1.00Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| O31 | H2 | sing | 0.97Å | 0.95Å | |
| N01 | H01 | sing | 1.01Å | 1.00Å | |
| N01 | H011 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C08 | C09 | 110.0° | 109.5° |
| N01 | C08 | C07 | 106.0° | 109.5° |
| N01 | C08 | H081 | 110.6° | 109.5° |
| C08 | N01 | H01 | 109.5° | 111.0° |
| C08 | N01 | H011 | 109.5° | 111.0° |
| C09 | C08 | C07 | 110.7° | 109.4° |
| C08 | C09 | O10 | 120.2° | 119.9° |
| C08 | C09 | O11 | 121.4° | 120.1° |
| C09 | C08 | H081 | 109.7° | 109.5° |
| C08 | C07 | C06 | 113.4° | 109.4° |
| C08 | C07 | H072 | 108.5° | 109.5° |
| C08 | C07 | H071 | 108.5° | 109.5° |
| C07 | C08 | H081 | 109.8° | 109.4° |
| C16 | S15 | C14 | 99.6° | 103.0° |
| S15 | C16 | C17 | 118.7° | 109.5° |
| S15 | C16 | H161 | 107.1° | 109.5° |
| S15 | C16 | H162 | 107.1° | 109.5° |
| S15 | C14 | C03 | 105.9° | 109.5° |
| S15 | C14 | H141 | 110.3° | 109.5° |
| S15 | C14 | H142 | 110.4° | 109.5° |
| C07 | C06 | C05 | 114.2° | 109.5° |
| C07 | C06 | H062 | 108.3° | 109.5° |
| C07 | C06 | H061 | 108.3° | 109.5° |
| C06 | C07 | H072 | 108.5° | 109.4° |
| C06 | C07 | H071 | 108.5° | 109.4° |
| C06 | C05 | N04 | 130.1° | 120.0° |
| C06 | C05 | O13 | 122.1° | 120.0° |
| C05 | C06 | H062 | 108.3° | 109.5° |
| C05 | C06 | H061 | 108.3° | 109.5° |
| O27 | C17 | C16 | 120.1° | 120.0° |
| O27 | C17 | C18 | 118.1° | 120.0° |
| O10 | C09 | O11 | 118.5° | 120.0° |
| C05 | N04 | C03 | 116.7° | 120.0° |
| N04 | C05 | O13 | 107.8° | 120.0° |
| C05 | N04 | H041 | 121.7° | 120.0° |
| N04 | C03 | C14 | 99.1° | 109.5° |
| N04 | C03 | C02 | 119.8° | 109.5° |
| N04 | C03 | H031 | 109.3° | 109.5° |
| C03 | N04 | H041 | 121.7° | 120.0° |
| C09 | O11 | H1 | 109.5° | 117.0° |
| C16 | C17 | C18 | 121.8° | 120.0° |
| C17 | C16 | H161 | 107.1° | 109.5° |
| C17 | C16 | H162 | 107.1° | 109.4° |
| C17 | C18 | C26 | 116.5° | 120.2° |
| C17 | C18 | C19 | 121.4° | 120.2° |
| C25 | C26 | C18 | 119.4° | 119.8° |
| C26 | C25 | C21 | 118.2° | 120.2° |
| C26 | C25 | H251 | 120.9° | 119.9° |
| C25 | C26 | H261 | 120.3° | 120.1° |
| C26 | C18 | C19 | 122.1° | 119.7° |
| C18 | C26 | H261 | 120.3° | 120.1° |
| C14 | C03 | C02 | 110.4° | 109.5° |
| C14 | C03 | H031 | 108.9° | 109.5° |
| C03 | C14 | H141 | 110.4° | 109.5° |
| C03 | C14 | H142 | 110.4° | 109.5° |
| O32 | C30 | O31 | 124.7° | 120.0° |
| O32 | C30 | C29 | 115.7° | 120.0° |
| C25 | C21 | N22 | 117.3° | 119.8° |
| C25 | C21 | C20 | 122.8° | 120.3° |
| C21 | C25 | H251 | 120.9° | 119.9° |
| C18 | C19 | C20 | 118.8° | 119.8° |
| C18 | C19 | H191 | 120.6° | 120.1° |
| C03 | C02 | N28 | 120.1° | 120.0° |
| C03 | C02 | O01 | 122.0° | 120.0° |
| C02 | C03 | H031 | 108.7° | 109.5° |
| C02 | N28 | C29 | 119.9° | 120.0° |
| N28 | C02 | O01 | 117.9° | 120.0° |
| C02 | N28 | H281 | 120.0° | 120.0° |
| N28 | C29 | C30 | 105.9° | 109.5° |
| C29 | N28 | H281 | 120.0° | 120.0° |
| N28 | C29 | H292 | 110.4° | 109.5° |
| N28 | C29 | H291 | 110.3° | 109.5° |
| O31 | C30 | C29 | 119.6° | 120.0° |
| C30 | O31 | H2 | 109.5° | 117.0° |
| C30 | C29 | H292 | 110.3° | 109.4° |
| C30 | C29 | H291 | 110.3° | 109.5° |
| O23 | N22 | C21 | 115.4° | 120.0° |
| O23 | N22 | O24 | 123.5° | 120.1° |
| C19 | C20 | C21 | 118.7° | 120.2° |
| C20 | C19 | H191 | 120.6° | 120.1° |
| C19 | C20 | H201 | 120.7° | 120.0° |
| N22 | C21 | C20 | 119.9° | 119.8° |
| C21 | N22 | O24 | 121.1° | 120.0° |
| C21 | C20 | H201 | 120.6° | 119.9° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H292 | C29 | H291 | 109.5° | 109.4° |
| H01 | N01 | H011 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C08 | C09 | C07 | 116.8° | 120.0° |
| N01 | C08 | C09 | H081 | 121.9° | 120.1° |
| N01 | C08 | C07 | H081 | 119.5° | 120.0° |
| N01 | C08 | C07 | C06 | 74.2° | 65.0° |
| N01 | C08 | C09 | O10 | 0.5° | 19.9° |
| N01 | C08 | C09 | O11 | 179.6° | 160.0° |
| N01 | C08 | C07 | H072 | 46.4° | 175.0° |
| N01 | C08 | C07 | H071 | 165.2° | 54.9° |
| C08 | N01 | H01 | H011 | 120.0° | 123.9° |
| C09 | C08 | C07 | H081 | 121.2° | 119.9° |
| C09 | C08 | C07 | C06 | 166.5° | 175.0° |
| C08 | C09 | O10 | O11 | 179.1° | 180.0° |
| C09 | C08 | C07 | H072 | 72.9° | 55.0° |
| C09 | C08 | C07 | H071 | 45.9° | 65.1° |
| C08 | C09 | O11 | H1 | 179.1° | 180.0° |
| C09 | C08 | N01 | H01 | 180.0° | 63.9° |
| C09 | C08 | N01 | H011 | 60.0° | 60.0° |
| C08 | C07 | C06 | H072 | 120.6° | 120.1° |
| C08 | C07 | C06 | H071 | 120.6° | 119.9° |
| C08 | C07 | C06 | C05 | 160.1° | 180.0° |
| C07 | C08 | C09 | O10 | 117.3° | 100.1° |
| C07 | C08 | C09 | O11 | 63.6° | 79.9° |
| C08 | C07 | C06 | H062 | 39.4° | 60.0° |
| C08 | C07 | C06 | H061 | 79.2° | 60.0° |
| C08 | C07 | H072 | H071 | 118.2° | 120.1° |
| C07 | C08 | N01 | H01 | 60.3° | 176.1° |
| C07 | C08 | N01 | H011 | 179.7° | 60.0° |
| S15 | C16 | C17 | O27 | 99.0° | 0.0° |
| S15 | C16 | C17 | H161 | 121.3° | 120.1° |
| S15 | C16 | C17 | H162 | 121.3° | 120.0° |
| S15 | C16 | C17 | C18 | 83.1° | 180.0° |
| C16 | S15 | C14 | C03 | 89.8° | 180.0° |
| C16 | S15 | C14 | H141 | 29.6° | 59.9° |
| C16 | S15 | C14 | H142 | 150.7° | 60.0° |
| S15 | C16 | H161 | H162 | 115.8° | 120.1° |
| S15 | C14 | C03 | N04 | 51.2° | 60.0° |
| C14 | S15 | C16 | C17 | 94.7° | 180.0° |
| S15 | C14 | C03 | H141 | 119.4° | 120.0° |
| S15 | C14 | C03 | H142 | 119.5° | 120.0° |
| S15 | C14 | C03 | C02 | 177.8° | 180.0° |
| S15 | C14 | C03 | H031 | 62.9° | 60.0° |
| S15 | C14 | H141 | H142 | 121.7° | 120.0° |
| C14 | S15 | C16 | H161 | 26.6° | 60.0° |
| C14 | S15 | C16 | H162 | 144.0° | 60.1° |
| C07 | C06 | C05 | H062 | 120.7° | 120.0° |
| C07 | C06 | C05 | H061 | 120.7° | 120.0° |
| C07 | C06 | C05 | N04 | 164.3° | 180.0° |
| C07 | C06 | C05 | O13 | 15.6° | 0.0° |
| C07 | C06 | H062 | H061 | 117.8° | 120.0° |
| C06 | C07 | H072 | H071 | 118.2° | 119.9° |
| C06 | C07 | C08 | H081 | 45.3° | 55.0° |
| C06 | C05 | N04 | O13 | 179.9° | 180.0° |
| C06 | C05 | N04 | C03 | 178.4° | 180.0° |
| C06 | C05 | N04 | H041 | 1.6° | 0.0° |
| C05 | C06 | H062 | H061 | 117.8° | 120.0° |
| C05 | C06 | C07 | H072 | 79.3° | 60.0° |
| C05 | C06 | C07 | H071 | 39.5° | 60.0° |
| O27 | C17 | C16 | C18 | 177.9° | 180.0° |
| O27 | C17 | C18 | C26 | 35.9° | 179.8° |
| O27 | C17 | C18 | C19 | 143.8° | 0.0° |
| O27 | C17 | C16 | H161 | 139.7° | 120.0° |
| O27 | C17 | C16 | H162 | 22.3° | 120.0° |
| O10 | C09 | C08 | H081 | 121.4° | 140.0° |
| O10 | C09 | O11 | H1 | 0.0° | 0.0° |
| C05 | N04 | C03 | H041 | 180.0° | 180.0° |
| C05 | N04 | C03 | C14 | 171.3° | 155.0° |
| C05 | N04 | C03 | C02 | 51.4° | 85.0° |
| C05 | N04 | C03 | H031 | 74.9° | 35.0° |
| N04 | C05 | C06 | H062 | 43.6° | 60.0° |
| N04 | C05 | C06 | H061 | 75.0° | 60.0° |
| C03 | N04 | C05 | O13 | 1.5° | 0.0° |
| N04 | C03 | C14 | C02 | 126.6° | 120.0° |
| N04 | C03 | C14 | H031 | 114.1° | 120.0° |
| N04 | C03 | C02 | H031 | 126.6° | 120.0° |
| N04 | C03 | C02 | N28 | 26.3° | 179.8° |
| N04 | C03 | C02 | O01 | 154.0° | 0.0° |
| N04 | C03 | C14 | H141 | 170.6° | 60.0° |
| N04 | C03 | C14 | H142 | 68.3° | 180.0° |
| O11 | C09 | C08 | H081 | 57.7° | 40.0° |
| O13 | C05 | N04 | H041 | 178.4° | 180.0° |
| O13 | C05 | C06 | H062 | 136.3° | 119.9° |
| O13 | C05 | C06 | H061 | 105.1° | 120.0° |
| C16 | C17 | C18 | C26 | 146.2° | 0.2° |
| C16 | C17 | C18 | C19 | 34.1° | 180.0° |
| C17 | C16 | H161 | H162 | 115.9° | 119.9° |
| C17 | C18 | C26 | C25 | 178.7° | 179.8° |
| C17 | C18 | C26 | C19 | 179.7° | 179.8° |
| C17 | C18 | C19 | C20 | 179.8° | 180.0° |
| C18 | C17 | C16 | H161 | 38.2° | 59.9° |
| C18 | C17 | C16 | H162 | 155.6° | 60.0° |
| C17 | C18 | C19 | H191 | 0.2° | 0.0° |
| C17 | C18 | C26 | H261 | 1.4° | 0.2° |
| C25 | C26 | C18 | H261 | 180.0° | 179.5° |
| C26 | C25 | C21 | H251 | 180.0° | 179.8° |
| C25 | C26 | C18 | C19 | 1.7° | 0.5° |
| C26 | C25 | C21 | N22 | 178.5° | 179.8° |
| C26 | C25 | C21 | C20 | 2.6° | 0.2° |
| C18 | C26 | C25 | C21 | 2.7° | 0.4° |
| C26 | C18 | C19 | C20 | 0.1° | 0.2° |
| C26 | C18 | C19 | H191 | 179.8° | 179.8° |
| C18 | C26 | C25 | H251 | 177.3° | 179.8° |
| C14 | C03 | C02 | H031 | 119.4° | 120.0° |
| C14 | C03 | C02 | N28 | 87.7° | 59.8° |
| C14 | C03 | C02 | O01 | 92.0° | 120.0° |
| C14 | C03 | N04 | H041 | 8.7° | 25.0° |
| C03 | C14 | H141 | H142 | 121.7° | 120.0° |
| O32 | C30 | C29 | N28 | 3.3° | 0.0° |
| O32 | C30 | O31 | C29 | 178.5° | 179.9° |
| O32 | C30 | C29 | H292 | 122.8° | 120.1° |
| O32 | C30 | C29 | H291 | 116.1° | 120.0° |
| O32 | C30 | O31 | H2 | 0.0° | 0.1° |
| C25 | C21 | N22 | O23 | 9.2° | 0.1° |
| C25 | C21 | C20 | C19 | 1.0° | 0.1° |
| C25 | C21 | N22 | C20 | 179.0° | 180.0° |
| C25 | C21 | N22 | O24 | 171.7° | 180.0° |
| C25 | C21 | C20 | H201 | 178.9° | 180.0° |
| C21 | C25 | C26 | H261 | 177.3° | 180.0° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C20 | H201 | 179.9° | 180.0° |
| C19 | C18 | C26 | H261 | 178.3° | 180.0° |
| C03 | C02 | N28 | O01 | 179.7° | 179.7° |
| C03 | C02 | N28 | C29 | 176.2° | 179.7° |
| C02 | C03 | N04 | H041 | 128.5° | 95.0° |
| C02 | C03 | C14 | H141 | 62.8° | 60.0° |
| C02 | C03 | C14 | H142 | 58.3° | 60.0° |
| C03 | C02 | N28 | H281 | 3.8° | 0.2° |
| C02 | N28 | C29 | H281 | 180.0° | 179.9° |
| C02 | N28 | C29 | C30 | 119.5° | 179.9° |
| N28 | C02 | C03 | H031 | 152.9° | 60.3° |
| C02 | N28 | C29 | H292 | 121.0° | 59.9° |
| C02 | N28 | C29 | H291 | 0.1° | 60.0° |
| N28 | C29 | C30 | O31 | 175.3° | 179.9° |
| N28 | C29 | C30 | H292 | 119.5° | 120.0° |
| N28 | C29 | C30 | H291 | 119.4° | 120.0° |
| C29 | N28 | C02 | O01 | 3.6° | 0.0° |
| N28 | C29 | H292 | H291 | 121.6° | 120.0° |
| O31 | C30 | C29 | H292 | 55.8° | 60.0° |
| O31 | C30 | C29 | H291 | 65.3° | 59.9° |
| C30 | C29 | N28 | H281 | 60.4° | 0.0° |
| C30 | C29 | H292 | H291 | 121.6° | 120.0° |
| C29 | C30 | O31 | H2 | 178.5° | 180.0° |
| O01 | C02 | C03 | H031 | 27.4° | 120.0° |
| O01 | C02 | N28 | H281 | 176.5° | 180.0° |
| O23 | N22 | C21 | O24 | 179.1° | 180.0° |
| O23 | N22 | C21 | C20 | 169.8° | 180.0° |
| C19 | C20 | C21 | N22 | 179.9° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| N22 | C21 | C20 | H201 | 0.0° | 0.0° |
| N22 | C21 | C25 | H251 | 1.5° | 0.0° |
| C20 | C21 | N22 | O24 | 9.3° | 0.0° |
| C21 | C20 | C19 | H191 | 179.9° | 180.0° |
| C20 | C21 | C25 | H251 | 177.4° | 180.0° |
| H031 | C03 | N04 | H041 | 105.1° | 145.0° |
| H031 | C03 | C14 | H141 | 56.5° | NaN° |
| H031 | C03 | C14 | H142 | 177.6° | 60.0° |
| H062 | C06 | C07 | H072 | 160.0° | 180.0° |
| H062 | C06 | C07 | H071 | 81.2° | 60.0° |
| H061 | C06 | C07 | H072 | 41.4° | 60.0° |
| H061 | C06 | C07 | H071 | 160.2° | 180.0° |
| H072 | C07 | C08 | H081 | 165.9° | 65.0° |
| H071 | C07 | C08 | H081 | 75.3° | 174.9° |
| H081 | C08 | N01 | H01 | 58.7° | 56.1° |
| H081 | C08 | N01 | H011 | 61.3° | 180.0° |
| H191 | C19 | C20 | H201 | 0.1° | 0.0° |
| H251 | C25 | C26 | H261 | 2.7° | 0.2° |
| H281 | N28 | C29 | H292 | 59.0° | 120.0° |
| H281 | N28 | C29 | H291 | 179.8° | 120.0° |
