A1BU0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | O22 | sing | 1.34Å | 1.34Å | Aromatic |
| C23 | N24 | doub | 1.30Å | 1.36Å | Aromatic |
| O22 | C21 | sing | 1.35Å | 1.33Å | Aromatic |
| N24 | C20 | sing | 1.34Å | 1.35Å | Aromatic |
| C21 | C20 | doub | 1.34Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.57Å | |
| O17 | C16 | doub | 1.21Å | 1.21Å | |
| C16 | C15 | sing | 1.48Å | 1.53Å | |
| C16 | N18 | sing | 1.35Å | 1.48Å | |
| C15 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | N18 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C08 | sing | 1.48Å | 1.53Å | |
| C08 | O09 | doub | 1.22Å | 1.19Å | |
| C08 | C05 | sing | 1.48Å | 1.54Å | |
| C06 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| C07 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | F01 | sing | 1.35Å | 1.36Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C23 | N24 | 106.7° | 108.7° |
| C23 | O22 | C21 | 110.0° | 107.7° |
| O22 | C23 | H231 | 126.7° | 125.7° |
| C23 | N24 | C20 | 109.7° | 108.7° |
| N24 | C23 | H231 | 126.7° | 125.6° |
| O22 | C21 | C20 | 107.7° | 107.1° |
| O22 | C21 | H211 | 126.2° | 126.4° |
| N24 | C20 | C21 | 105.9° | 107.7° |
| N24 | C20 | C19 | 125.6° | 126.2° |
| C21 | C20 | C19 | 128.5° | 126.2° |
| C20 | C21 | H211 | 126.1° | 126.5° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C14 | C13 | C12 | 120.3° | 120.4° |
| C14 | C13 | H131 | 119.8° | 119.8° |
| C13 | C14 | H141 | 119.9° | 120.0° |
| C14 | C15 | C16 | 116.1° | 120.2° |
| C14 | C15 | C10 | 119.8° | 119.6° |
| C15 | C14 | H141 | 120.0° | 120.0° |
| C13 | C12 | C11 | 119.4° | 120.4° |
| C12 | C13 | H131 | 119.8° | 119.8° |
| C13 | C12 | H121 | 120.3° | 119.7° |
| C20 | C19 | N18 | 111.9° | 109.5° |
| C20 | C19 | H192 | 108.8° | 109.5° |
| C20 | C19 | H191 | 108.9° | 109.5° |
| O17 | C16 | C15 | 115.5° | 120.0° |
| O17 | C16 | N18 | 126.4° | 120.0° |
| C15 | C16 | N18 | 118.0° | 120.0° |
| C16 | C15 | C10 | 124.1° | 120.2° |
| C16 | N18 | C19 | 123.8° | 120.0° |
| C16 | N18 | H181 | 118.1° | 120.0° |
| C15 | C10 | C11 | 119.9° | 119.7° |
| C15 | C10 | C08 | 119.8° | 120.2° |
| C12 | C11 | C10 | 120.5° | 119.9° |
| C12 | C11 | H111 | 119.8° | 120.0° |
| C11 | C12 | H121 | 120.3° | 119.8° |
| N18 | C19 | H192 | 108.9° | 109.4° |
| N18 | C19 | H191 | 108.8° | 109.4° |
| C19 | N18 | H181 | 118.1° | 120.0° |
| C11 | C10 | C08 | 120.3° | 120.2° |
| C10 | C11 | H111 | 119.7° | 120.0° |
| C10 | C08 | O09 | 118.2° | 120.0° |
| C10 | C08 | C05 | 120.9° | 120.0° |
| O09 | C08 | C05 | 120.7° | 120.0° |
| C08 | C05 | C06 | 118.5° | 120.1° |
| C08 | C05 | C04 | 120.2° | 120.1° |
| C05 | C06 | C07 | 120.3° | 119.9° |
| C06 | C05 | C04 | 121.3° | 119.8° |
| C05 | C06 | H061 | 119.8° | 120.0° |
| C06 | C07 | C02 | 118.4° | 120.1° |
| C07 | C06 | H061 | 119.8° | 120.1° |
| C06 | C07 | H071 | 120.8° | 119.9° |
| C05 | C04 | C03 | 118.8° | 119.8° |
| C05 | C04 | H041 | 120.6° | 120.1° |
| C07 | C02 | C03 | 121.7° | 120.3° |
| C07 | C02 | F01 | 117.9° | 119.9° |
| C02 | C07 | H071 | 120.8° | 120.0° |
| C04 | C03 | C02 | 119.5° | 120.2° |
| C04 | C03 | H031 | 120.3° | 119.9° |
| C03 | C04 | H041 | 120.6° | 120.1° |
| C03 | C02 | F01 | 120.4° | 119.9° |
| C02 | C03 | H031 | 120.2° | 120.0° |
| H192 | C19 | H191 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C23 | N24 | H231 | 180.0° | 179.9° |
| O22 | C23 | N24 | C20 | 0.2° | 0.1° |
| C23 | O22 | C21 | C20 | 0.0° | 0.2° |
| C23 | O22 | C21 | H211 | 179.9° | 179.8° |
| N24 | C23 | O22 | C21 | 0.1° | 0.0° |
| C23 | N24 | C20 | C21 | 0.2° | 0.2° |
| C23 | N24 | C20 | C19 | 178.8° | 180.0° |
| O22 | C21 | C20 | N24 | 0.2° | 0.2° |
| O22 | C21 | C20 | H211 | 180.0° | 179.9° |
| O22 | C21 | C20 | C19 | 178.7° | 180.0° |
| C21 | O22 | C23 | H231 | 179.9° | 179.9° |
| N24 | C20 | C21 | C19 | 178.5° | 179.8° |
| N24 | C20 | C19 | N18 | 47.1° | 84.7° |
| N24 | C20 | C21 | H211 | 179.8° | 179.7° |
| N24 | C20 | C19 | H192 | 167.4° | 35.3° |
| N24 | C20 | C19 | H191 | 73.3° | 155.3° |
| C20 | N24 | C23 | H231 | 179.8° | 179.8° |
| C21 | C20 | C19 | N18 | 134.7° | 95.0° |
| C21 | C20 | C19 | H192 | 14.3° | 145.0° |
| C21 | C20 | C19 | H191 | 104.9° | 25.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.4° |
| C14 | C13 | C12 | H131 | 180.0° | 179.6° |
| C13 | C14 | C15 | C16 | 179.3° | 179.5° |
| C13 | C14 | C15 | C10 | 1.1° | 0.4° |
| C14 | C13 | C12 | C11 | 0.3° | 0.4° |
| C14 | C13 | C12 | H121 | 179.7° | 180.0° |
| C15 | C14 | C13 | C12 | 0.8° | 0.6° |
| C14 | C15 | C16 | O17 | 35.2° | 177.8° |
| C14 | C15 | C16 | C10 | 179.6° | 180.0° |
| C14 | C15 | C16 | N18 | 148.4° | 2.1° |
| C14 | C15 | C10 | C11 | 0.9° | 0.0° |
| C14 | C15 | C10 | C08 | 178.1° | 179.8° |
| C15 | C14 | C13 | H131 | 179.1° | 179.8° |
| C13 | C12 | C11 | H121 | 180.0° | 179.6° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C13 | C12 | C11 | H111 | 179.9° | 180.0° |
| C12 | C13 | C14 | H141 | 179.2° | 180.0° |
| C20 | C19 | N18 | C16 | 42.4° | 180.0° |
| C20 | C19 | N18 | H192 | 120.4° | 120.0° |
| C20 | C19 | N18 | H191 | 120.4° | 120.0° |
| C19 | C20 | C21 | H211 | 1.3° | 0.1° |
| C20 | C19 | H192 | H191 | 118.9° | 120.1° |
| C20 | C19 | N18 | H181 | 137.6° | 0.0° |
| O17 | C16 | C15 | N18 | 176.4° | 180.0° |
| O17 | C16 | C15 | C10 | 145.2° | 2.2° |
| O17 | C16 | N18 | C19 | 5.9° | 0.0° |
| O17 | C16 | N18 | H181 | 174.0° | 180.0° |
| C15 | C16 | N18 | C19 | 178.2° | 180.0° |
| C16 | C15 | C10 | C11 | 179.6° | 180.0° |
| C16 | C15 | C10 | C08 | 1.5° | 0.3° |
| C16 | C15 | C14 | H141 | 0.7° | 0.2° |
| C15 | C16 | N18 | H181 | 1.9° | 0.0° |
| N18 | C16 | C15 | C10 | 31.1° | 177.8° |
| C16 | N18 | C19 | H181 | 180.0° | 180.0° |
| C16 | N18 | C19 | H192 | 162.8° | 60.0° |
| C16 | N18 | C19 | H191 | 78.0° | 60.0° |
| C15 | C10 | C11 | C12 | 0.3° | 0.3° |
| C15 | C10 | C11 | C08 | 179.0° | 179.7° |
| C15 | C10 | C08 | O09 | 108.5° | 103.5° |
| C15 | C10 | C08 | C05 | 66.2° | 76.5° |
| C15 | C10 | C11 | H111 | 179.7° | 179.7° |
| C10 | C15 | C14 | H141 | 178.9° | 179.8° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | C08 | 178.6° | 180.0° |
| C11 | C12 | C13 | H131 | 179.7° | 180.0° |
| N18 | C19 | H192 | H191 | 118.8° | 119.9° |
| C11 | C10 | C08 | O09 | 70.5° | 76.3° |
| C11 | C10 | C08 | C05 | 114.9° | 103.8° |
| C10 | C11 | C12 | H121 | 179.9° | 179.5° |
| C10 | C08 | O09 | C05 | 174.7° | 180.0° |
| C10 | C08 | C05 | C06 | 14.8° | 6.4° |
| C10 | C08 | C05 | C04 | 165.6° | 173.6° |
| C08 | C10 | C11 | H111 | 1.4° | 0.0° |
| O09 | C08 | C05 | C06 | 159.8° | 173.6° |
| O09 | C08 | C05 | C04 | 19.9° | 6.3° |
| C08 | C05 | C06 | C04 | 179.6° | 180.0° |
| C08 | C05 | C06 | C07 | 179.5° | 179.8° |
| C08 | C05 | C04 | C03 | 179.9° | 179.9° |
| C08 | C05 | C04 | H041 | 0.1° | 0.0° |
| C08 | C05 | C06 | H061 | 0.5° | 0.0° |
| C05 | C06 | C07 | H061 | 180.0° | 179.8° |
| C05 | C06 | C07 | C02 | 0.4° | 0.5° |
| C06 | C05 | C04 | C03 | 0.3° | 0.0° |
| C06 | C05 | C04 | H041 | 179.7° | 179.9° |
| C05 | C06 | C07 | H071 | 179.6° | 180.0° |
| C07 | C06 | C05 | C04 | 0.2° | 0.2° |
| C06 | C07 | C02 | H071 | 180.0° | 179.5° |
| C06 | C07 | C02 | C03 | 0.2° | 0.6° |
| C06 | C07 | C02 | F01 | 180.0° | 179.8° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.5° | 0.0° |
| C05 | C04 | C03 | H031 | 179.5° | 180.0° |
| C04 | C05 | C06 | H061 | 179.8° | 180.0° |
| C07 | C02 | C03 | C04 | 0.2° | 0.3° |
| C07 | C02 | C03 | F01 | 179.7° | 179.7° |
| C07 | C02 | C03 | H031 | 179.8° | 179.7° |
| C02 | C07 | C06 | H061 | 179.6° | 179.7° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C04 | C03 | C02 | F01 | 179.5° | 180.0° |
| C02 | C03 | C04 | H041 | 179.5° | 179.9° |
| C03 | C02 | C07 | H071 | 179.8° | 180.0° |
| F01 | C02 | C03 | H031 | 0.5° | 0.1° |
| F01 | C02 | C07 | H071 | 0.0° | 0.3° |
| H131 | C13 | C12 | H121 | 0.3° | 0.4° |
| H131 | C13 | C14 | H141 | 0.8° | 0.4° |
| H031 | C03 | C04 | H041 | 0.5° | 0.0° |
| H061 | C06 | C07 | H071 | 0.5° | 0.2° |
| H111 | C11 | C12 | H121 | 0.1° | 0.5° |
| H192 | C19 | N18 | H181 | 17.3° | 120.0° |
| H191 | C19 | N18 | H181 | 102.0° | 120.0° |
