A1AZA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| C04 | C03 | sing | 1.51Å | 1.54Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| F06 | C05 | sing | 1.35Å | 1.37Å | |
| C07 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C09 | C08 | sing | 1.51Å | 1.54Å | |
| C12 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| N14 | C02 | sing | 1.35Å | 1.47Å | |
| C15 | N14 | sing | 1.47Å | 1.41Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| N17 | C16 | sing | 1.47Å | 1.51Å | |
| N19 | C18 | doub | 1.31Å | 1.34Å | Aromatic |
| C20 | N19 | sing | 1.36Å | 1.40Å | Aromatic |
| C22 | N21 | doub | 1.32Å | 1.33Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| F24 | C23 | sing | 1.35Å | 1.36Å | |
| C25 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| N21 | C20 | sing | 1.33Å | 1.36Å | Aromatic |
| C26 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| O27 | C26 | sing | 1.35Å | 1.35Å | Aromatic |
| C18 | N17 | sing | 1.38Å | 1.45Å | |
| C28 | N17 | sing | 1.47Å | 1.50Å | |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| C04 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C11 | sing | 1.53Å | 1.53Å | |
| N14 | C29 | sing | 1.47Å | 1.41Å | |
| C18 | O27 | sing | 1.34Å | 1.32Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 121.5° | 120.0° |
| O01 | C02 | N14 | 119.7° | 120.0° |
| C03 | C04 | C05 | 118.6° | 120.0° |
| C04 | C03 | C02 | 110.0° | 109.4° |
| C03 | C04 | C13 | 120.3° | 120.0° |
| C04 | C03 | H032 | 109.3° | 109.5° |
| C04 | C03 | H031 | 109.3° | 109.4° |
| C04 | C05 | F06 | 119.3° | 120.0° |
| C04 | C05 | C07 | 119.7° | 120.0° |
| C05 | C04 | C13 | 121.1° | 120.0° |
| F06 | C05 | C07 | 120.9° | 120.1° |
| C05 | C07 | C08 | 119.3° | 120.0° |
| C05 | C07 | H071 | 120.3° | 120.0° |
| C07 | C08 | C09 | 120.0° | 120.0° |
| C07 | C08 | C12 | 120.7° | 120.0° |
| C08 | C07 | H071 | 120.4° | 120.0° |
| C09 | C10 | C11 | 60.1° | 60.0° |
| C10 | C09 | C08 | 125.8° | 117.5° |
| C10 | C09 | C11 | 60.0° | 60.0° |
| C09 | C10 | H101 | 120.0° | 117.5° |
| C09 | C10 | H102 | 120.0° | 117.5° |
| C10 | C09 | H091 | 109.5° | 117.5° |
| C10 | C11 | C09 | 60.0° | 60.0° |
| C11 | C10 | H101 | 120.0° | 117.5° |
| C11 | C10 | H102 | 120.0° | 117.5° |
| C10 | C11 | H111 | 120.0° | 117.5° |
| C10 | C11 | H112 | 120.0° | 117.5° |
| C09 | C08 | C12 | 119.3° | 120.0° |
| C08 | C09 | C11 | 133.7° | 117.5° |
| C08 | C09 | H091 | 109.4° | 115.6° |
| C08 | C12 | C13 | 120.0° | 120.1° |
| C08 | C12 | H121 | 120.0° | 119.9° |
| C12 | C13 | C04 | 119.1° | 120.0° |
| C12 | C13 | H131 | 120.5° | 120.0° |
| C13 | C12 | H121 | 120.0° | 120.0° |
| C03 | C02 | N14 | 118.7° | 120.0° |
| C02 | C03 | H032 | 109.4° | 109.5° |
| C02 | C03 | H031 | 109.3° | 109.5° |
| C02 | N14 | C15 | 123.4° | 120.9° |
| C02 | N14 | C29 | 123.2° | 120.9° |
| N14 | C15 | C16 | 107.7° | 108.5° |
| C15 | N14 | C29 | 113.4° | 118.2° |
| N14 | C15 | H151 | 109.9° | 109.6° |
| N14 | C15 | H152 | 109.9° | 109.6° |
| C15 | C16 | N17 | 112.2° | 109.3° |
| C16 | C15 | H151 | 109.9° | 109.6° |
| C16 | C15 | H152 | 109.9° | 109.8° |
| C15 | C16 | H161 | 108.8° | 109.5° |
| C15 | C16 | H162 | 108.8° | 109.5° |
| C16 | N17 | C18 | 124.0° | 111.0° |
| C16 | N17 | C28 | 115.3° | 111.3° |
| N17 | C16 | H161 | 108.8° | 109.5° |
| N17 | C16 | H162 | 108.8° | 109.5° |
| C18 | N19 | C20 | 106.8° | 108.9° |
| N19 | C18 | N17 | 126.4° | 125.0° |
| N19 | C18 | O27 | 109.8° | 110.0° |
| N19 | C20 | N21 | 133.3° | 133.4° |
| N19 | C20 | C26 | 106.6° | 106.4° |
| N21 | C22 | C23 | 120.1° | 121.2° |
| C22 | N21 | C20 | 122.2° | 121.5° |
| N21 | C22 | H221 | 119.9° | 119.4° |
| C22 | C23 | F24 | 120.4° | 120.3° |
| C22 | C23 | C25 | 120.1° | 119.5° |
| C23 | C22 | H221 | 119.9° | 119.4° |
| F24 | C23 | C25 | 119.5° | 120.2° |
| C23 | C25 | C26 | 117.6° | 118.3° |
| C23 | C25 | H251 | 121.2° | 120.9° |
| N21 | C20 | C26 | 120.1° | 120.2° |
| C20 | C26 | O27 | 106.9° | 106.6° |
| C20 | C26 | C25 | 119.8° | 119.3° |
| C26 | O27 | C18 | 109.9° | 108.1° |
| O27 | C26 | C25 | 133.3° | 134.0° |
| C18 | N17 | C28 | 120.8° | 111.0° |
| N17 | C18 | O27 | 123.8° | 125.0° |
| N17 | C28 | C29 | 110.9° | 109.3° |
| N17 | C28 | H281 | 109.1° | 109.5° |
| N17 | C28 | H282 | 109.1° | 109.5° |
| C28 | C29 | N14 | 108.8° | 108.5° |
| C29 | C28 | H281 | 109.1° | 109.5° |
| C29 | C28 | H282 | 109.1° | 109.5° |
| C28 | C29 | H291 | 109.6° | 109.6° |
| C28 | C29 | H292 | 109.6° | 109.6° |
| C04 | C13 | H131 | 120.4° | 120.0° |
| C11 | C09 | H091 | 109.5° | 117.5° |
| C09 | C11 | H111 | 120.0° | 117.5° |
| C09 | C11 | H112 | 120.0° | 117.5° |
| N14 | C29 | H291 | 109.6° | 109.6° |
| N14 | C29 | H292 | 109.6° | 109.8° |
| C26 | C25 | H251 | 121.2° | 120.9° |
| H101 | C10 | H102 | 109.5° | 115.5° |
| H151 | C15 | H152 | 109.5° | 109.6° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.4° | 109.5° |
| H111 | C11 | H112 | 109.5° | 115.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 29.8° | 0.0° |
| O01 | C02 | C03 | N14 | 179.1° | 180.0° |
| O01 | C02 | N14 | C15 | 2.2° | 0.0° |
| O01 | C02 | N14 | C29 | 179.8° | 180.0° |
| O01 | C02 | C03 | H032 | 90.3° | 120.0° |
| O01 | C02 | C03 | H031 | 149.9° | 120.0° |
| C03 | C04 | C05 | C13 | 179.5° | 180.0° |
| C03 | C04 | C05 | F06 | 0.4° | 0.0° |
| C03 | C04 | C05 | C07 | 179.8° | 180.0° |
| C03 | C04 | C13 | C12 | 180.0° | 180.0° |
| C04 | C03 | C02 | H032 | 120.1° | 120.0° |
| C04 | C03 | C02 | H031 | 120.1° | 120.0° |
| C04 | C03 | C02 | N14 | 149.2° | 180.0° |
| C03 | C04 | C13 | H131 | 0.0° | 0.2° |
| C04 | C03 | H032 | H031 | 119.7° | 120.0° |
| C04 | C05 | F06 | C07 | 179.8° | 180.0° |
| C04 | C05 | C07 | C08 | 0.1° | 0.1° |
| C05 | C04 | C13 | C12 | 0.5° | 0.0° |
| C05 | C04 | C03 | C02 | 69.5° | 80.0° |
| C05 | C04 | C13 | H131 | 179.5° | 179.8° |
| C05 | C04 | C03 | H032 | 170.4° | 160.0° |
| C05 | C04 | C03 | H031 | 50.6° | 40.0° |
| C04 | C05 | C07 | H071 | 179.9° | 180.0° |
| F06 | C05 | C07 | C08 | 179.8° | 180.0° |
| F06 | C05 | C04 | C13 | 179.9° | 180.0° |
| F06 | C05 | C07 | H071 | 0.3° | 0.1° |
| C05 | C07 | C08 | H071 | 180.0° | 179.9° |
| C05 | C07 | C08 | C09 | 179.9° | 180.0° |
| C05 | C07 | C08 | C12 | 0.3° | 0.1° |
| C07 | C05 | C04 | C13 | 0.3° | 0.0° |
| C07 | C08 | C09 | C10 | 49.1° | 120.1° |
| C07 | C08 | C09 | C12 | 179.8° | 179.9° |
| C07 | C08 | C12 | C13 | 0.1° | 0.0° |
| C07 | C08 | C09 | C11 | 31.4° | 171.3° |
| C07 | C08 | C09 | H091 | 177.2° | 25.6° |
| C07 | C08 | C12 | H121 | 179.9° | 179.7° |
| C09 | C10 | C11 | H101 | 109.5° | 107.5° |
| C09 | C10 | C11 | H102 | 109.5° | 107.5° |
| C10 | C09 | C08 | C11 | 80.6° | 68.6° |
| C10 | C09 | C08 | H091 | 133.7° | 145.7° |
| C10 | C09 | C08 | C12 | 131.1° | 60.0° |
| C10 | C09 | C11 | H091 | 101.8° | 107.5° |
| C09 | C10 | H101 | H102 | 144.7° | 145.7° |
| C09 | C10 | C11 | H111 | 109.5° | 107.5° |
| C09 | C10 | C11 | H112 | 109.4° | 107.5° |
| C11 | C10 | H101 | H102 | 144.7° | 145.7° |
| C10 | C11 | H111 | H112 | 144.7° | 145.7° |
| C09 | C08 | C12 | C13 | 179.9° | 180.0° |
| C08 | C09 | C11 | H091 | 145.7° | 145.0° |
| C08 | C09 | C10 | H101 | 15.1° | 0.0° |
| C08 | C09 | C10 | H102 | 125.9° | 145.0° |
| C09 | C08 | C07 | H071 | 0.1° | 0.1° |
| C08 | C09 | C11 | H111 | 3.0° | 0.0° |
| C08 | C09 | C11 | H112 | 138.1° | 145.0° |
| C09 | C08 | C12 | H121 | 0.1° | 0.2° |
| C08 | C12 | C13 | H121 | 180.0° | 179.7° |
| C08 | C12 | C13 | C04 | 0.3° | 0.0° |
| C12 | C08 | C09 | C11 | 148.4° | 8.6° |
| C08 | C12 | C13 | H131 | 179.7° | 179.8° |
| C12 | C08 | C07 | H071 | 179.7° | 180.0° |
| C12 | C08 | C09 | H091 | 2.6° | 154.3° |
| C12 | C13 | C04 | H131 | 180.0° | 179.8° |
| C03 | C02 | N14 | C15 | 178.7° | 180.0° |
| C02 | C03 | C04 | C13 | 110.0° | 100.0° |
| C03 | C02 | N14 | C29 | 1.2° | 0.0° |
| C02 | C03 | H032 | H031 | 119.8° | 120.0° |
| C02 | N14 | C15 | C29 | 177.8° | 180.0° |
| C02 | N14 | C15 | C16 | 111.2° | 128.8° |
| C02 | N14 | C29 | C28 | 109.6° | 128.9° |
| C02 | N14 | C15 | H151 | 129.0° | 9.1° |
| C02 | N14 | C15 | H152 | 8.5° | 111.2° |
| N14 | C02 | C03 | H032 | 90.7° | 60.0° |
| N14 | C02 | C03 | H031 | 29.1° | 60.0° |
| C02 | N14 | C29 | H291 | 130.5° | 111.5° |
| C02 | N14 | C29 | H292 | 10.3° | 9.0° |
| N14 | C15 | C16 | H151 | 119.7° | 119.7° |
| N14 | C15 | C16 | H152 | 119.8° | 119.9° |
| N14 | C15 | C16 | N17 | 50.7° | 53.9° |
| C15 | N14 | C29 | C28 | 68.2° | 51.2° |
| N14 | C15 | H151 | H152 | 120.8° | 120.4° |
| N14 | C15 | C16 | H161 | 171.1° | 173.8° |
| N14 | C15 | C16 | H162 | 69.7° | 66.2° |
| C15 | N14 | C29 | H291 | 51.7° | 68.5° |
| C15 | N14 | C29 | H292 | 171.9° | 171.0° |
| C15 | C16 | N17 | H161 | 120.4° | 119.9° |
| C15 | C16 | N17 | H162 | 120.4° | 120.0° |
| C15 | C16 | N17 | C18 | 138.6° | 172.7° |
| C15 | C16 | N17 | C28 | 41.6° | 63.2° |
| C16 | C15 | N14 | C29 | 66.5° | 51.2° |
| C16 | C15 | H151 | H152 | 120.8° | 120.6° |
| C15 | C16 | H161 | H162 | 118.7° | 120.1° |
| C16 | N17 | C18 | N19 | 7.6° | 124.3° |
| C16 | N17 | C18 | C28 | 179.8° | 124.3° |
| C16 | N17 | C28 | C29 | 41.9° | 63.1° |
| C16 | N17 | C18 | O27 | 172.3° | 55.7° |
| N17 | C16 | C15 | H151 | 69.0° | 173.5° |
| N17 | C16 | C15 | H152 | 170.5° | 66.0° |
| C16 | N17 | C28 | H281 | 162.1° | 56.8° |
| C16 | N17 | C28 | H282 | 78.3° | 176.9° |
| N17 | C16 | H161 | H162 | 118.8° | 120.1° |
| C18 | N19 | C20 | N21 | 179.9° | 179.8° |
| C18 | N19 | C20 | C26 | 0.1° | 0.0° |
| N19 | C18 | O27 | C26 | 0.0° | 0.0° |
| N19 | C18 | N17 | O27 | 179.9° | 179.9° |
| N19 | C18 | N17 | C28 | 172.2° | 0.1° |
| N19 | C20 | N21 | C22 | 179.6° | 180.0° |
| N19 | C20 | N21 | C26 | 179.7° | 179.7° |
| N19 | C20 | C26 | O27 | 0.2° | 0.0° |
| C20 | N19 | C18 | N17 | 180.0° | 180.0° |
| C20 | N19 | C18 | O27 | 0.1° | 0.0° |
| N19 | C20 | C26 | C25 | 180.0° | 180.0° |
| N21 | C22 | C23 | H221 | 180.0° | 179.9° |
| N21 | C22 | C23 | F24 | 179.8° | 180.0° |
| N21 | C22 | C23 | C25 | 0.5° | 0.1° |
| C22 | N21 | C20 | C26 | 0.0° | 0.3° |
| C22 | C23 | F24 | C25 | 179.4° | 179.9° |
| C23 | C22 | N21 | C20 | 0.4° | 0.1° |
| C22 | C23 | C25 | C26 | 0.2° | 0.2° |
| C22 | C23 | C25 | H251 | 179.8° | 179.8° |
| F24 | C23 | C25 | C26 | 179.5° | 179.9° |
| F24 | C23 | C22 | H221 | 0.1° | 0.2° |
| F24 | C23 | C25 | H251 | 0.4° | 0.1° |
| C23 | C25 | C26 | C20 | 0.2° | 0.0° |
| C23 | C25 | C26 | O27 | 180.0° | 180.0° |
| C23 | C25 | C26 | H251 | 180.0° | 180.0° |
| C25 | C23 | C22 | H221 | 179.5° | 179.8° |
| N21 | C20 | C26 | O27 | 179.9° | 179.8° |
| N21 | C20 | C26 | C25 | 0.3° | 0.2° |
| C20 | N21 | C22 | H221 | 179.6° | 180.0° |
| C20 | C26 | O27 | C25 | 179.8° | 180.0° |
| C20 | C26 | O27 | C18 | 0.1° | 0.0° |
| C20 | C26 | C25 | H251 | 179.8° | 180.0° |
| C26 | O27 | C18 | N17 | 179.9° | 179.9° |
| O27 | C26 | C25 | H251 | 0.0° | 0.1° |
| C18 | N17 | C28 | C29 | 138.3° | 172.8° |
| C18 | N17 | C28 | H281 | 18.1° | 67.3° |
| C18 | N17 | C28 | H282 | 101.5° | 52.8° |
| C18 | N17 | C16 | H161 | 18.2° | 52.8° |
| C18 | N17 | C16 | H162 | 101.0° | 67.2° |
| N17 | C28 | C29 | H281 | 120.2° | 120.0° |
| N17 | C28 | C29 | H282 | 120.2° | 119.9° |
| N17 | C28 | C29 | N14 | 52.2° | 53.8° |
| C28 | N17 | C18 | O27 | 7.9° | 180.0° |
| N17 | C28 | H281 | H282 | 119.4° | 120.1° |
| C28 | N17 | C16 | H161 | 162.0° | 176.9° |
| C28 | N17 | C16 | H162 | 78.8° | 56.9° |
| N17 | C28 | C29 | H291 | 67.8° | 65.9° |
| N17 | C28 | C29 | H292 | 172.1° | 173.8° |
| C28 | C29 | N14 | H291 | 119.9° | 119.7° |
| C28 | C29 | N14 | H292 | 119.9° | 119.8° |
| C29 | C28 | H281 | H282 | 119.3° | 120.1° |
| C28 | C29 | H291 | H292 | 120.3° | 120.4° |
| C13 | C04 | C03 | H032 | 10.1° | 20.0° |
| C13 | C04 | C03 | H031 | 129.9° | 140.0° |
| C04 | C13 | C12 | H121 | 179.7° | 179.7° |
| C09 | C11 | H111 | H112 | 144.8° | 145.7° |
| C29 | N14 | C15 | H151 | 53.2° | 170.9° |
| C29 | N14 | C15 | H152 | 173.7° | 68.8° |
| N14 | C29 | C28 | H281 | 172.4° | 66.2° |
| N14 | C29 | C28 | H282 | 68.1° | 173.8° |
| N14 | C29 | H291 | H292 | 120.3° | 120.6° |
| C18 | O27 | C26 | C25 | 179.9° | 180.0° |
| H101 | C10 | C09 | H091 | 148.7° | 145.0° |
| H101 | C10 | C11 | H111 | 0.0° | 0.0° |
| H101 | C10 | C11 | H112 | 141.1° | 145.0° |
| H102 | C10 | C09 | H091 | 7.7° | 0.0° |
| H102 | C10 | C11 | H111 | 141.0° | 145.0° |
| H102 | C10 | C11 | H112 | 0.1° | 0.1° |
| H131 | C13 | C12 | H121 | 0.3° | 0.1° |
| H151 | C15 | C16 | H161 | 51.4° | 66.5° |
| H151 | C15 | C16 | H162 | 170.6° | 53.5° |
| H152 | C15 | C16 | H161 | 69.1° | 53.9° |
| H152 | C15 | C16 | H162 | 50.0° | 174.0° |
| H281 | C28 | C29 | H291 | 52.5° | 174.1° |
| H281 | C28 | C29 | H292 | 67.7° | 53.8° |
| H282 | C28 | C29 | H291 | 172.0° | 54.0° |
| H282 | C28 | C29 | H292 | 51.8° | 66.3° |
| H091 | C09 | C11 | H111 | 148.8° | 145.0° |
| H091 | C09 | C11 | H112 | 7.7° | 0.0° |
