A1BVA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.38Å | 1.44Å | |
| N03 | C02 | doub | 1.33Å | 1.32Å | Aromatic |
| C04 | N03 | sing | 1.32Å | 1.33Å | Aromatic |
| N05 | C04 | doub | 1.32Å | 1.32Å | Aromatic |
| C06 | N05 | sing | 1.33Å | 1.36Å | Aromatic |
| C07 | C06 | doub | 1.41Å | 1.37Å | Aromatic |
| N08 | C07 | sing | 1.35Å | 1.35Å | Aromatic |
| C09 | N08 | doub | 1.30Å | 1.34Å | Aromatic |
| N10 | C09 | sing | 1.36Å | 1.34Å | Aromatic |
| C11 | N10 | sing | 1.46Å | 1.45Å | |
| O12 | C11 | sing | 1.44Å | 1.31Å | |
| C13 | O12 | sing | 1.44Å | 1.51Å | |
| O15 | C14 | sing | 1.43Å | 1.39Å | |
| S16 | O15 | sing | 1.52Å | 1.63Å | |
| C18 | N17 | sing | 1.35Å | 1.42Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| N22 | C20 | sing | 1.47Å | 1.46Å | |
| C20 | C19 | sing | 1.53Å | 1.50Å | |
| N23 | C19 | sing | 1.47Å | 1.47Å | |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| O24 | C18 | doub | 1.21Å | 1.19Å | |
| N17 | S16 | sing | 1.66Å | 1.67Å | |
| O25 | S16 | doub | 1.42Å | 1.50Å | |
| O26 | S16 | doub | 1.42Å | 1.51Å | |
| C14 | C13 | sing | 1.53Å | 1.40Å | |
| C27 | C13 | sing | 1.54Å | 1.58Å | |
| O28 | C27 | sing | 1.43Å | 1.52Å | |
| C29 | C27 | sing | 1.55Å | 1.24Å | |
| O30 | C29 | sing | 1.43Å | 1.48Å | |
| C02 | C07 | sing | 1.41Å | 1.42Å | Aromatic |
| C06 | N10 | sing | 1.37Å | 1.36Å | Aromatic |
| C11 | C29 | sing | 1.55Å | 1.65Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| N22 | H221 | sing | 1.01Å | 1.00Å | |
| N22 | H222 | sing | 1.01Å | 1.00Å | |
| N23 | H2 | sing | 1.01Å | 1.00Å | |
| N23 | H231 | sing | 1.01Å | 1.00Å | |
| O28 | H281 | sing | 0.97Å | 0.95Å | |
| O30 | H301 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 119.6° | 120.8° |
| N01 | C02 | C07 | 121.4° | 120.8° |
| C02 | N01 | H011 | 109.5° | 120.0° |
| C02 | N01 | H012 | 109.5° | 120.0° |
| C02 | N03 | C04 | 120.5° | 121.2° |
| N03 | C02 | C07 | 119.0° | 118.4° |
| N03 | C04 | N05 | 123.0° | 122.5° |
| N03 | C04 | H041 | 118.5° | 118.8° |
| C04 | N05 | C06 | 119.9° | 120.7° |
| N05 | C04 | H041 | 118.5° | 118.7° |
| N05 | C06 | C07 | 118.7° | 119.1° |
| N05 | C06 | N10 | 133.1° | 135.0° |
| C06 | C07 | N08 | 107.1° | 107.2° |
| C06 | C07 | C02 | 119.0° | 118.2° |
| C07 | C06 | N10 | 108.2° | 106.0° |
| C07 | N08 | C09 | 107.7° | 109.4° |
| N08 | C07 | C02 | 133.9° | 134.7° |
| N08 | C09 | N10 | 110.1° | 110.0° |
| N08 | C09 | H091 | 124.9° | 125.0° |
| C09 | N10 | C11 | 124.4° | 126.3° |
| C09 | N10 | C06 | 106.8° | 107.4° |
| N10 | C09 | H091 | 125.0° | 125.0° |
| N10 | C11 | O12 | 110.7° | 110.6° |
| C11 | N10 | C06 | 128.8° | 126.3° |
| N10 | C11 | C29 | 111.8° | 110.6° |
| N10 | C11 | H111 | 109.3° | 110.5° |
| C11 | O12 | C13 | 108.7° | 107.0° |
| O12 | C11 | C29 | 106.5° | 103.5° |
| O12 | C11 | H111 | 111.5° | 110.8° |
| O12 | C13 | C14 | 113.0° | 109.9° |
| O12 | C13 | C27 | 101.4° | 107.3° |
| O12 | C13 | H131 | 110.2° | 109.9° |
| C14 | O15 | S16 | 116.8° | 114.0° |
| O15 | C14 | C13 | 106.5° | 109.4° |
| O15 | C14 | H141 | 110.2° | 109.4° |
| O15 | C14 | H142 | 110.2° | 109.5° |
| O15 | S16 | N17 | 113.4° | 107.2° |
| O15 | S16 | O25 | 111.3° | 106.4° |
| O15 | S16 | O26 | 107.1° | 106.4° |
| N17 | C18 | C19 | 112.5° | 120.0° |
| N17 | C18 | O24 | 124.6° | 120.0° |
| C18 | N17 | S16 | 119.8° | 120.0° |
| C18 | N17 | H171 | 120.1° | 120.1° |
| C21 | C20 | N22 | 108.8° | 109.4° |
| C21 | C20 | C19 | 113.5° | 109.5° |
| C21 | C20 | H201 | 108.5° | 109.5° |
| C20 | C21 | H213 | 109.5° | 109.5° |
| C20 | C21 | H211 | 109.4° | 109.5° |
| C20 | C21 | H212 | 109.5° | 109.5° |
| N22 | C20 | C19 | 108.0° | 109.5° |
| N22 | C20 | H201 | 109.3° | 109.5° |
| C20 | N22 | H221 | 109.5° | 111.0° |
| C20 | N22 | H222 | 109.4° | 111.0° |
| C20 | C19 | N23 | 108.4° | 109.5° |
| C20 | C19 | C18 | 114.5° | 109.5° |
| C20 | C19 | H191 | 108.3° | 109.5° |
| C19 | C20 | H201 | 108.8° | 109.5° |
| N23 | C19 | C18 | 108.5° | 109.5° |
| N23 | C19 | H191 | 108.7° | 109.5° |
| C19 | N23 | H2 | 109.5° | 111.0° |
| C19 | N23 | H231 | 109.5° | 111.0° |
| C19 | C18 | O24 | 122.9° | 120.0° |
| C18 | C19 | H191 | 108.3° | 109.4° |
| N17 | S16 | O25 | 106.0° | 106.4° |
| N17 | S16 | O26 | 109.3° | 106.5° |
| S16 | N17 | H171 | 120.1° | 120.0° |
| O25 | S16 | O26 | 109.6° | 123.2° |
| C14 | C13 | C27 | 110.5° | 110.0° |
| C14 | C13 | H131 | 111.8° | 109.8° |
| C13 | C14 | H141 | 110.2° | 109.5° |
| C13 | C14 | H142 | 110.2° | 109.5° |
| C13 | C27 | O28 | 106.1° | 110.5° |
| C13 | C27 | C29 | 107.6° | 104.2° |
| C27 | C13 | H131 | 109.3° | 109.9° |
| C13 | C27 | H271 | 107.0° | 110.5° |
| O28 | C27 | C29 | 116.1° | 110.6° |
| O28 | C27 | H271 | 107.7° | 110.4° |
| C27 | O28 | H281 | 109.5° | 114.0° |
| C27 | C29 | O30 | 117.2° | 110.9° |
| C27 | C29 | C11 | 103.0° | 102.1° |
| C29 | C27 | H271 | 111.9° | 110.5° |
| C27 | C29 | H291 | 112.7° | 110.9° |
| O30 | C29 | C11 | 107.4° | 110.9° |
| O30 | C29 | H291 | 108.9° | 110.8° |
| C29 | O30 | H301 | 109.5° | 114.1° |
| C29 | C11 | H111 | 107.0° | 110.6° |
| C11 | C29 | H291 | 106.9° | 110.9° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H213 | C21 | H211 | 109.5° | 109.5° |
| H213 | C21 | H212 | 109.5° | 109.4° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H011 | N01 | H012 | 109.5° | 120.0° |
| H221 | N22 | H222 | 109.4° | 111.0° |
| H2 | N23 | H231 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | C07 | 177.8° | 179.8° |
| N01 | C02 | N03 | C04 | 179.9° | 180.0° |
| N01 | C02 | C07 | C06 | 179.6° | 180.0° |
| N01 | C02 | C07 | N08 | 2.2° | 0.0° |
| C02 | N01 | H011 | H012 | 120.0° | 179.9° |
| C02 | N03 | C04 | N05 | 1.9° | 0.1° |
| N03 | C02 | C07 | C06 | 1.8° | 0.2° |
| N03 | C02 | C07 | N08 | 180.0° | 179.8° |
| C02 | N03 | C04 | H041 | 178.1° | 180.0° |
| N03 | C02 | N01 | H011 | 0.0° | 179.8° |
| N03 | C02 | N01 | H012 | 120.0° | 0.1° |
| N03 | C04 | N05 | H041 | 180.0° | 179.9° |
| N03 | C04 | N05 | C06 | 1.3° | 0.3° |
| C04 | N03 | C02 | C07 | 2.0° | 0.1° |
| C04 | N05 | C06 | C07 | 1.1° | 0.3° |
| C04 | N05 | C06 | N10 | 179.7° | 179.9° |
| N05 | C06 | C07 | N10 | 179.4° | 179.9° |
| N05 | C06 | C07 | N08 | 179.9° | 180.0° |
| N05 | C06 | N10 | C09 | 179.4° | 179.9° |
| N05 | C06 | N10 | C11 | 0.8° | 0.1° |
| N05 | C06 | C07 | C02 | 1.3° | 0.0° |
| C06 | N05 | C04 | H041 | 178.7° | 179.7° |
| C06 | C07 | N08 | C02 | 178.4° | 180.0° |
| C06 | C07 | N08 | C09 | 1.0° | 0.0° |
| C07 | C06 | N10 | C09 | 0.1° | 0.2° |
| C07 | C06 | N10 | C11 | 178.4° | 179.7° |
| C07 | N08 | C09 | N10 | 0.9° | 0.2° |
| N08 | C07 | C06 | N10 | 0.7° | 0.1° |
| C07 | N08 | C09 | H091 | 179.1° | 179.9° |
| N08 | C09 | N10 | H091 | 180.0° | 179.9° |
| N08 | C09 | N10 | C11 | 179.1° | 179.7° |
| C09 | N08 | C07 | C02 | 179.3° | 180.0° |
| N08 | C09 | N10 | C06 | 0.5° | 0.3° |
| C09 | N10 | C11 | C06 | 178.4° | 180.0° |
| C09 | N10 | C11 | O12 | 24.7° | 19.1° |
| C09 | N10 | C11 | C29 | 93.8° | 95.0° |
| C09 | N10 | C11 | H111 | 147.9° | 142.2° |
| N10 | C11 | O12 | C29 | 121.8° | 118.5° |
| N10 | C11 | O12 | H111 | 121.9° | 123.0° |
| N10 | C11 | O12 | C13 | 111.9° | 158.6° |
| N10 | C11 | C29 | C27 | 90.2° | 155.5° |
| N10 | C11 | C29 | O30 | 145.5° | 86.3° |
| N10 | C11 | C29 | H111 | 119.7° | 122.8° |
| C11 | N10 | C09 | H091 | 0.9° | 0.2° |
| N10 | C11 | C29 | H291 | 28.8° | 37.3° |
| C11 | O12 | C13 | C14 | 127.4° | 146.1° |
| C11 | O12 | C13 | C27 | 9.0° | 26.6° |
| O12 | C11 | C29 | C27 | 30.8° | 37.1° |
| O12 | C11 | C29 | O30 | 93.5° | 155.2° |
| O12 | C11 | N10 | C06 | 153.6° | 160.9° |
| O12 | C11 | C29 | H111 | 119.3° | 118.7° |
| C11 | O12 | C13 | H131 | 106.7° | 92.9° |
| O12 | C11 | C29 | H291 | 149.8° | 81.2° |
| O12 | C13 | C14 | O15 | 68.1° | 66.5° |
| O12 | C13 | C14 | C27 | 112.9° | 117.9° |
| O12 | C13 | C14 | H131 | 125.1° | 121.0° |
| O12 | C13 | C27 | H131 | 116.4° | 119.5° |
| O12 | C13 | C27 | O28 | 156.1° | 120.9° |
| O12 | C13 | C27 | C29 | 31.1° | 2.0° |
| C13 | O12 | C11 | C29 | 9.9° | 40.1° |
| C13 | O12 | C11 | H111 | 126.2° | 78.5° |
| O12 | C13 | C14 | H141 | 51.4° | 173.5° |
| O12 | C13 | C14 | H142 | 172.3° | 53.5° |
| O12 | C13 | C27 | H271 | 89.2° | 116.6° |
| C14 | O15 | S16 | N17 | 62.9° | 75.0° |
| C14 | O15 | S16 | O25 | 56.6° | 38.6° |
| C14 | O15 | S16 | O26 | 176.4° | 171.5° |
| O15 | C14 | C13 | H141 | 119.5° | 119.9° |
| O15 | C14 | C13 | H142 | 119.5° | 120.0° |
| O15 | C14 | C13 | C27 | 178.9° | 175.6° |
| O15 | C14 | C13 | H131 | 56.9° | 54.5° |
| O15 | C14 | H141 | H142 | 121.4° | 120.0° |
| O15 | S16 | N17 | C18 | 47.6° | 65.0° |
| O15 | S16 | N17 | O25 | 122.5° | 113.5° |
| O15 | S16 | N17 | O26 | 119.4° | 113.5° |
| O15 | S16 | O25 | O26 | 118.3° | 122.9° |
| S16 | O15 | C14 | C13 | 163.8° | 180.0° |
| S16 | O15 | C14 | H141 | 76.7° | 60.0° |
| S16 | O15 | C14 | H142 | 44.2° | 59.9° |
| O15 | S16 | N17 | H171 | 132.4° | 115.0° |
| N17 | C18 | C19 | C20 | 107.3° | 80.0° |
| N17 | C18 | C19 | N23 | 14.0° | 160.0° |
| N17 | C18 | C19 | O24 | 177.5° | 180.0° |
| C18 | N17 | S16 | H171 | 180.0° | 180.0° |
| C18 | N17 | S16 | O25 | 170.1° | 178.5° |
| C18 | N17 | S16 | O26 | 71.8° | 48.5° |
| N17 | C18 | C19 | H191 | 131.7° | 40.0° |
| C21 | C20 | N22 | C19 | 123.5° | 120.0° |
| C21 | C20 | N22 | H201 | 118.3° | 120.0° |
| C21 | C20 | C19 | H201 | 120.9° | 120.1° |
| C21 | C20 | C19 | N23 | 151.9° | 175.0° |
| C21 | C20 | C19 | C18 | 30.7° | 65.0° |
| C21 | C20 | C19 | H191 | 90.3° | 54.9° |
| C20 | C21 | H213 | H211 | 120.0° | 120.1° |
| C20 | C21 | H213 | H212 | 120.0° | 120.0° |
| C20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C21 | C20 | N22 | H221 | 180.0° | 60.0° |
| C21 | C20 | N22 | H222 | 60.0° | 63.9° |
| N22 | C20 | C19 | H201 | 118.5° | 120.0° |
| N22 | C20 | C19 | N23 | 87.5° | 55.0° |
| N22 | C20 | C19 | C18 | 151.3° | 175.0° |
| N22 | C20 | C19 | H191 | 30.3° | 65.0° |
| N22 | C20 | C21 | H213 | 180.0° | 180.0° |
| N22 | C20 | C21 | H211 | 60.0° | 60.0° |
| N22 | C20 | C21 | H212 | 60.0° | 60.0° |
| C20 | N22 | H221 | H222 | 120.0° | 124.0° |
| C20 | C19 | N23 | C18 | 124.9° | 120.0° |
| C20 | C19 | N23 | H191 | 117.6° | 120.1° |
| C20 | C19 | C18 | H191 | 121.0° | 120.0° |
| C20 | C19 | C18 | O24 | 75.2° | 100.0° |
| C19 | C20 | C21 | H213 | 59.8° | 60.1° |
| C19 | C20 | C21 | H211 | 60.2° | 60.0° |
| C19 | C20 | C21 | H212 | 179.8° | 180.0° |
| C19 | C20 | N22 | H221 | 56.5° | 180.0° |
| C19 | C20 | N22 | H222 | 176.5° | 56.1° |
| C20 | C19 | N23 | H2 | 180.0° | 176.0° |
| C20 | C19 | N23 | H231 | 60.0° | 60.0° |
| N23 | C19 | C18 | H191 | 117.8° | 120.0° |
| N23 | C19 | C18 | O24 | 163.5° | 20.0° |
| N23 | C19 | C20 | H201 | 31.1° | 65.0° |
| C19 | N23 | H2 | H231 | 120.0° | 124.0° |
| C19 | C18 | N17 | S16 | 176.8° | 180.0° |
| C18 | C19 | C20 | H201 | 90.2° | 55.0° |
| C19 | C18 | N17 | H171 | 3.2° | 0.0° |
| C18 | C19 | N23 | H2 | 55.1° | 64.0° |
| C18 | C19 | N23 | H231 | 64.9° | 60.0° |
| O24 | C18 | N17 | S16 | 0.6° | 0.0° |
| O24 | C18 | C19 | H191 | 45.8° | 140.0° |
| O24 | C18 | N17 | H171 | 179.4° | 180.0° |
| N17 | S16 | O25 | O26 | 117.9° | 123.0° |
| O25 | S16 | N17 | H171 | 9.9° | 1.5° |
| O26 | S16 | N17 | H171 | 108.2° | 131.4° |
| C14 | C13 | C27 | H131 | 123.4° | 121.1° |
| C14 | C13 | C27 | O28 | 83.8° | 119.7° |
| C14 | C13 | C27 | C29 | 151.3° | 121.5° |
| C13 | C14 | H141 | H142 | 121.4° | 120.1° |
| C14 | C13 | C27 | H271 | 30.9° | 2.8° |
| C13 | C27 | O28 | C29 | 119.5° | 114.8° |
| C13 | C27 | O28 | H271 | 114.2° | 122.6° |
| C13 | C27 | C29 | H271 | 117.2° | 118.7° |
| C13 | C27 | C29 | O30 | 81.9° | 139.1° |
| C13 | C27 | C29 | C11 | 35.6° | 20.9° |
| C27 | C13 | C14 | H141 | 61.5° | 55.7° |
| C27 | C13 | C14 | H142 | 59.4° | 64.4° |
| C13 | C27 | C29 | H291 | 150.4° | 97.4° |
| C13 | C27 | O28 | H281 | 180.0° | 180.0° |
| O28 | C27 | C29 | H271 | 124.1° | 122.6° |
| O28 | C27 | C29 | O30 | 36.8° | 20.4° |
| O28 | C27 | C29 | C11 | 154.3° | 97.8° |
| O28 | C27 | C13 | H131 | 39.6° | 1.4° |
| O28 | C27 | C29 | H291 | 90.9° | 143.9° |
| C27 | C29 | O30 | C11 | 115.2° | 112.7° |
| C27 | C29 | O30 | H291 | 129.5° | 123.6° |
| C27 | C29 | C11 | H291 | 118.9° | 118.2° |
| C27 | C29 | C11 | H111 | 150.2° | 81.7° |
| C29 | C27 | C13 | H131 | 85.3° | 117.5° |
| C29 | C27 | O28 | H281 | 60.5° | 65.2° |
| C27 | C29 | O30 | H301 | 180.0° | 67.3° |
| O30 | C29 | C11 | H291 | 116.7° | 123.6° |
| O30 | C29 | C11 | H111 | 25.8° | 36.5° |
| O30 | C29 | C27 | H271 | 160.9° | 102.2° |
| C02 | C07 | C06 | N10 | 179.3° | 179.9° |
| C07 | C02 | N01 | H011 | 177.8° | 0.1° |
| C07 | C02 | N01 | H012 | 57.7° | 180.0° |
| C06 | N10 | C11 | C29 | 87.8° | 85.0° |
| C06 | N10 | C09 | H091 | 179.5° | 179.8° |
| C06 | N10 | C11 | H111 | 30.5° | 37.8° |
| C11 | C29 | C27 | H271 | 81.6° | 139.6° |
| C11 | C29 | O30 | H301 | 64.9° | 180.0° |
| H111 | C11 | C29 | H291 | 90.9° | 160.1° |
| H131 | C13 | C14 | H141 | 176.5° | 65.4° |
| H131 | C13 | C14 | H142 | 62.6° | 174.5° |
| H131 | C13 | C27 | H271 | 154.4° | 123.9° |
| H191 | C19 | C20 | H201 | 148.8° | 175.0° |
| H191 | C19 | N23 | H2 | 62.5° | 56.0° |
| H191 | C19 | N23 | H231 | 177.6° | 180.0° |
| H201 | C20 | C21 | H213 | 61.2° | 60.0° |
| H201 | C20 | C21 | H211 | 178.8° | 180.0° |
| H201 | C20 | C21 | H212 | 58.8° | 59.9° |
| H201 | C20 | N22 | H221 | 61.7° | 60.0° |
| H201 | C20 | N22 | H222 | 58.3° | 176.1° |
| H213 | C21 | H211 | H212 | 120.0° | 119.9° |
| H271 | C27 | C29 | H291 | 33.2° | 21.3° |
| H271 | C27 | O28 | H281 | 65.7° | 57.4° |
| H291 | C29 | O30 | H301 | 50.5° | 56.3° |
