A1BUO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C04 | N03 | sing | 1.47Å | 1.46Å | |
| N03 | C02 | sing | 1.47Å | 1.46Å | |
| C05 | C02 | sing | 1.51Å | 1.51Å | |
| C07 | N06 | sing | 1.39Å | 1.43Å | |
| N08 | C07 | doub | 1.32Å | 1.31Å | Aromatic |
| C09 | N08 | sing | 1.33Å | 1.30Å | Aromatic |
| C11 | C10 | trip | 1.17Å | 1.18Å | |
| C12 | C11 | sing | 1.43Å | 1.52Å | |
| C13 | C12 | doub | 1.37Å | 1.43Å | Aromatic |
| N14 | C13 | sing | 1.31Å | 1.48Å | Aromatic |
| C15 | N14 | doub | 1.29Å | 1.40Å | Aromatic |
| S16 | C15 | sing | 1.71Å | 1.63Å | Aromatic |
| C10 | C09 | sing | 1.43Å | 1.52Å | |
| C17 | C09 | doub | 1.41Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.37Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| N21 | C19 | sing | 1.35Å | 1.33Å | Aromatic |
| N22 | N21 | sing | 1.40Å | 1.38Å | Aromatic |
| C23 | N22 | doub | 1.31Å | 1.35Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.53Å | |
| C18 | C17 | sing | 1.48Å | 1.52Å | |
| C25 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| N06 | C05 | sing | 1.35Å | 1.43Å | |
| O27 | C05 | doub | 1.21Å | 1.19Å | |
| C07 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | S16 | sing | 1.76Å | 1.61Å | Aromatic |
| C18 | C23 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H043 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 1.01Å | 1.00Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 115.5° | 109.5° |
| C01 | C02 | C05 | 105.7° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C01 | C02 | H021 | 108.7° | 109.5° |
| C04 | N03 | C02 | 109.9° | 111.0° |
| N03 | C04 | H041 | 109.5° | 109.5° |
| N03 | C04 | H042 | 109.5° | 109.5° |
| N03 | C04 | H043 | 109.5° | 109.5° |
| C04 | N03 | H031 | 109.4° | 111.0° |
| N03 | C02 | C05 | 108.1° | 109.5° |
| N03 | C02 | H021 | 109.6° | 109.5° |
| C02 | N03 | H031 | 109.3° | 111.0° |
| C02 | C05 | N06 | 113.0° | 120.0° |
| C02 | C05 | O27 | 122.6° | 120.0° |
| C05 | C02 | H021 | 108.9° | 109.5° |
| N06 | C07 | N08 | 115.2° | 119.5° |
| C07 | N06 | C05 | 124.4° | 120.0° |
| N06 | C07 | C26 | 122.9° | 119.5° |
| C07 | N06 | H061 | 117.8° | 120.0° |
| C07 | N08 | C09 | 121.7° | 121.6° |
| N08 | C07 | C26 | 121.9° | 121.1° |
| N08 | C09 | C10 | 119.4° | 119.8° |
| N08 | C09 | C17 | 120.6° | 120.3° |
| C10 | C11 | C12 | 176.8° | 180.0° |
| C11 | C10 | C09 | 177.5° | 180.0° |
| C11 | C12 | C13 | 124.0° | 126.2° |
| C11 | C12 | S16 | 124.8° | 126.2° |
| C12 | C13 | N14 | 109.4° | 113.9° |
| C13 | C12 | S16 | 111.2° | 107.6° |
| C12 | C13 | H131 | 125.3° | 123.0° |
| C13 | N14 | C15 | 110.7° | 117.5° |
| N14 | C13 | H131 | 125.3° | 123.1° |
| N14 | C15 | S16 | 110.7° | 110.6° |
| N14 | C15 | H151 | 124.7° | 124.7° |
| C15 | S16 | C12 | 98.0° | 90.4° |
| S16 | C15 | H151 | 124.6° | 124.6° |
| C10 | C09 | C17 | 119.9° | 119.9° |
| C09 | C17 | C18 | 116.8° | 120.5° |
| C09 | C17 | C25 | 119.8° | 119.0° |
| C18 | C19 | C20 | 123.9° | 126.2° |
| C18 | C19 | N21 | 107.6° | 107.6° |
| C19 | C18 | C17 | 123.0° | 126.2° |
| C19 | C18 | C23 | 108.3° | 107.5° |
| C20 | C19 | N21 | 128.5° | 126.2° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| C19 | C20 | H203 | 109.5° | 109.5° |
| C19 | C20 | H202 | 109.5° | 109.5° |
| C19 | N21 | N22 | 109.7° | 108.2° |
| C19 | N21 | H211 | 125.2° | 125.9° |
| N21 | N22 | C23 | 107.7° | 108.6° |
| N22 | N21 | H211 | 125.1° | 125.9° |
| N22 | C23 | C24 | 126.1° | 126.0° |
| N22 | C23 | C18 | 106.7° | 108.1° |
| C24 | C23 | C18 | 127.2° | 125.9° |
| C23 | C24 | H243 | 109.5° | 109.5° |
| C23 | C24 | H242 | 109.4° | 109.5° |
| C23 | C24 | H241 | 109.5° | 109.5° |
| C18 | C17 | C25 | 123.4° | 120.5° |
| C17 | C18 | C23 | 128.7° | 126.2° |
| C17 | C25 | C26 | 118.1° | 118.5° |
| C17 | C25 | H251 | 120.9° | 120.7° |
| C25 | C26 | C07 | 117.8° | 119.5° |
| C25 | C26 | H261 | 121.1° | 120.2° |
| C26 | C25 | H251 | 121.0° | 120.7° |
| N06 | C05 | O27 | 124.4° | 120.0° |
| C05 | N06 | H061 | 117.8° | 120.0° |
| C07 | C26 | H261 | 121.1° | 120.3° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H203 | C20 | H202 | 109.4° | 109.4° |
| H243 | C24 | H242 | 109.4° | 109.4° |
| H243 | C24 | H241 | 109.4° | 109.5° |
| H242 | C24 | H241 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H041 | C04 | H043 | 109.5° | 109.5° |
| H042 | C04 | H043 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | C04 | 163.5° | 85.0° |
| C01 | C02 | N03 | C05 | 118.2° | 120.0° |
| C01 | C02 | N03 | H021 | 123.2° | 120.0° |
| C01 | C02 | C05 | H021 | 116.7° | 120.0° |
| C01 | C02 | C05 | N06 | 81.6° | 60.1° |
| C01 | C02 | C05 | O27 | 98.7° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 119.9° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | N03 | H031 | 43.5° | 39.0° |
| C04 | N03 | C02 | H031 | 120.1° | 123.9° |
| C04 | N03 | C02 | C05 | 78.3° | 155.0° |
| C04 | N03 | C02 | H021 | 40.4° | 35.0° |
| N03 | C04 | H041 | H042 | 120.0° | 120.0° |
| N03 | C04 | H041 | H043 | 120.0° | 120.0° |
| N03 | C04 | H042 | H043 | 120.0° | 120.0° |
| N03 | C02 | C05 | H021 | 119.1° | 120.0° |
| N03 | C02 | C05 | N06 | 154.1° | 180.0° |
| N03 | C02 | C05 | O27 | 25.5° | 0.1° |
| N03 | C02 | C01 | H012 | 180.0° | 60.0° |
| N03 | C02 | C01 | H013 | 60.0° | 180.0° |
| N03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C02 | N03 | C04 | H041 | 180.0° | 180.0° |
| C02 | N03 | C04 | H042 | 60.0° | 60.0° |
| C02 | N03 | C04 | H043 | 60.0° | 60.0° |
| C02 | C05 | N06 | C07 | 179.7° | 174.9° |
| C02 | C05 | N06 | O27 | 179.7° | 179.9° |
| C05 | C02 | C01 | H012 | 60.5° | 60.0° |
| C05 | C02 | C01 | H013 | 179.5° | 60.0° |
| C05 | C02 | C01 | H011 | 59.5° | 180.0° |
| C05 | C02 | N03 | H031 | 161.7° | 81.0° |
| C02 | C05 | N06 | H061 | 0.2° | 5.0° |
| N06 | C07 | N08 | C26 | 179.9° | 179.2° |
| N06 | C07 | N08 | C09 | 179.7° | 179.7° |
| N06 | C07 | C26 | C25 | 179.6° | 180.0° |
| C07 | N06 | C05 | H061 | 180.0° | 179.9° |
| C07 | N06 | C05 | O27 | 0.6° | 5.2° |
| N06 | C07 | C26 | H261 | 0.4° | 0.5° |
| C07 | N08 | C09 | C10 | 179.9° | 179.9° |
| C07 | N08 | C09 | C17 | 0.9° | 0.0° |
| N08 | C07 | C26 | C25 | 0.2° | 0.8° |
| N08 | C07 | N06 | C05 | 162.3° | 5.9° |
| N08 | C07 | C26 | H261 | 179.8° | 179.7° |
| N08 | C07 | N06 | H061 | 17.6° | 174.2° |
| N08 | C09 | C10 | C11 | 53.4° | 137.7° |
| N08 | C09 | C10 | C17 | 179.2° | 179.9° |
| N08 | C09 | C17 | C18 | 179.9° | 180.0° |
| N08 | C09 | C17 | C25 | 1.7° | 0.2° |
| C09 | N08 | C07 | C26 | 0.2° | 0.5° |
| C10 | C11 | C12 | C13 | 42.0° | 47.3° |
| C11 | C10 | C09 | C17 | 125.8° | 42.3° |
| C10 | C11 | C12 | S16 | 138.3° | 132.6° |
| C11 | C12 | C13 | S16 | 179.7° | 180.0° |
| C11 | C12 | C13 | N14 | 179.2° | 179.7° |
| C11 | C12 | S16 | C15 | 179.1° | 179.7° |
| C12 | C11 | C10 | C09 | 45.8° | 90.3° |
| C11 | C12 | C13 | H131 | 0.8° | 0.0° |
| C12 | C13 | N14 | H131 | 180.0° | 179.7° |
| C12 | C13 | N14 | C15 | 0.1° | 0.0° |
| C13 | C12 | S16 | C15 | 0.6° | 0.3° |
| C13 | N14 | C15 | S16 | 0.3° | 0.2° |
| N14 | C13 | C12 | S16 | 0.5° | 0.2° |
| C13 | N14 | C15 | H151 | 179.8° | 180.0° |
| N14 | C15 | S16 | H151 | 180.0° | 179.7° |
| N14 | C15 | S16 | C12 | 0.5° | 0.3° |
| C15 | N14 | C13 | H131 | 179.8° | 179.7° |
| C10 | C09 | C17 | C18 | 0.9° | 0.0° |
| C10 | C09 | C17 | C25 | 179.1° | 179.7° |
| C09 | C17 | C18 | C19 | 110.1° | 90.4° |
| C09 | C17 | C18 | C25 | 178.1° | 179.7° |
| C09 | C17 | C25 | C26 | 1.7° | 0.0° |
| C09 | C17 | C18 | C23 | 67.2° | 90.0° |
| C09 | C17 | C25 | H251 | 178.3° | 180.0° |
| C18 | C19 | C20 | N21 | 179.4° | 179.9° |
| C18 | C19 | N21 | N22 | 0.5° | 0.2° |
| C19 | C18 | C23 | N22 | 1.0° | 0.3° |
| C19 | C18 | C23 | C24 | 179.9° | 179.7° |
| C19 | C18 | C17 | C23 | 177.3° | 179.6° |
| C19 | C18 | C17 | C25 | 68.0° | 89.4° |
| C18 | C19 | C20 | H201 | 89.7° | 90.0° |
| C18 | C19 | C20 | H203 | 150.3° | 149.9° |
| C18 | C19 | C20 | H202 | 30.3° | 30.0° |
| C18 | C19 | N21 | H211 | 179.5° | 179.9° |
| C20 | C19 | N21 | N22 | 179.9° | 179.9° |
| C20 | C19 | C18 | C17 | 1.8° | 0.1° |
| C20 | C19 | C18 | C23 | 179.6° | 179.8° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C19 | C20 | H201 | H202 | 120.0° | 120.0° |
| C19 | C20 | H203 | H202 | 120.0° | 120.0° |
| C20 | C19 | N21 | H211 | 0.0° | 0.0° |
| C19 | N21 | N22 | H211 | 180.0° | 179.9° |
| C19 | N21 | N22 | C23 | 0.1° | 0.0° |
| N21 | C19 | C18 | C17 | 178.7° | 180.0° |
| N21 | C19 | C18 | C23 | 0.9° | 0.3° |
| N21 | C19 | C20 | H201 | 89.6° | 90.1° |
| N21 | C19 | C20 | H203 | 30.3° | 30.0° |
| N21 | C19 | C20 | H202 | 150.3° | 149.9° |
| N21 | N22 | C23 | C24 | 179.8° | 179.8° |
| N21 | N22 | C23 | C18 | 0.7° | 0.2° |
| N22 | C23 | C24 | C18 | 179.0° | 180.0° |
| N22 | C23 | C18 | C17 | 178.6° | 180.0° |
| N22 | C23 | C24 | H243 | 0.0° | 90.0° |
| N22 | C23 | C24 | H242 | 120.0° | 30.0° |
| N22 | C23 | C24 | H241 | 120.0° | 150.0° |
| C23 | N22 | N21 | H211 | 179.9° | 179.9° |
| C24 | C23 | C18 | C17 | 2.3° | 0.0° |
| C23 | C24 | H243 | H242 | 120.0° | 120.0° |
| C23 | C24 | H243 | H241 | 120.0° | 120.0° |
| C23 | C24 | H242 | H241 | 120.0° | 120.0° |
| C18 | C17 | C25 | C26 | 179.7° | 179.7° |
| C18 | C17 | C25 | H251 | 0.3° | 0.3° |
| C17 | C25 | C26 | H251 | 180.0° | 180.0° |
| C17 | C25 | C26 | C07 | 0.9° | 0.5° |
| C25 | C17 | C18 | C23 | 114.7° | 90.2° |
| C17 | C25 | C26 | H261 | 179.1° | 180.0° |
| C25 | C26 | C07 | H261 | 180.0° | 179.5° |
| C05 | N06 | C07 | C26 | 17.5° | 174.9° |
| N06 | C05 | C02 | H021 | 35.1° | 59.9° |
| O27 | C05 | C02 | H021 | 144.6° | 120.0° |
| O27 | C05 | N06 | H061 | 179.5° | 174.9° |
| C07 | C26 | C25 | H251 | 179.1° | 179.5° |
| C26 | C07 | N06 | H061 | 162.5° | 5.0° |
| S16 | C12 | C13 | H131 | 179.5° | 180.0° |
| C12 | S16 | C15 | H151 | 179.5° | 179.9° |
| C18 | C23 | C24 | H243 | 179.0° | 90.0° |
| C18 | C23 | C24 | H242 | 59.0° | 150.0° |
| C18 | C23 | C24 | H241 | 61.0° | 30.0° |
| H201 | C20 | H203 | H202 | 120.0° | 120.0° |
| H243 | C24 | H242 | H241 | 120.0° | 120.0° |
| H261 | C26 | C25 | H251 | 0.9° | 0.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 56.3° | 180.0° |
| H013 | C01 | C02 | H021 | 63.7° | 60.0° |
| H011 | C01 | C02 | H021 | 176.3° | 60.0° |
| H021 | C02 | N03 | H031 | 79.7° | 159.0° |
| H041 | C04 | H042 | H043 | 120.0° | 120.0° |
| H041 | C04 | N03 | H031 | 59.9° | 56.1° |
| H042 | C04 | N03 | H031 | 60.1° | 64.0° |
| H043 | C04 | N03 | H031 | 179.9° | 176.1° |
