A1BU2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C15 | doub | 1.41Å | 1.46Å | Aromatic |
| C10 | C08 | sing | 1.48Å | 1.58Å | |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.47Å | |
| C20 | C24 | sing | 1.53Å | 1.39Å | |
| C21 | C22 | sing | 1.53Å | 1.35Å | |
| C22 | N23 | sing | 1.47Å | 1.58Å | |
| C24 | N23 | sing | 1.47Å | 1.59Å | |
| C02 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | F01 | sing | 1.35Å | 1.38Å | |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.40Å | 1.42Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.36Å | Aromatic |
| C05 | C08 | sing | 1.48Å | 1.49Å | |
| C06 | C07 | doub | 1.38Å | 1.36Å | Aromatic |
| C08 | O09 | doub | 1.22Å | 1.17Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | N18 | sing | 1.35Å | 1.49Å | |
| C16 | O17 | doub | 1.22Å | 1.23Å | |
| C19 | N18 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.53Å | 1.70Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| 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 | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N23 | H231 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C10 | C08 | 124.0° | 120.2° |
| C15 | C10 | C11 | 120.9° | 119.6° |
| C10 | C15 | C14 | 119.3° | 119.6° |
| C10 | C15 | C16 | 109.5° | 120.2° |
| C08 | C10 | C11 | 114.8° | 120.2° |
| C10 | C08 | C05 | 114.0° | 120.0° |
| C10 | C08 | O09 | 126.0° | 120.0° |
| C10 | C11 | C12 | 117.0° | 120.0° |
| C10 | C11 | H111 | 121.5° | 120.0° |
| C12 | C13 | C14 | 122.5° | 120.4° |
| C13 | C12 | C11 | 120.2° | 120.4° |
| C12 | C13 | H131 | 118.7° | 119.8° |
| C13 | C12 | H121 | 119.9° | 119.8° |
| C13 | C14 | C15 | 118.8° | 120.0° |
| C14 | C13 | H131 | 118.8° | 119.8° |
| C13 | C14 | H141 | 120.6° | 120.0° |
| C14 | C15 | C16 | 128.2° | 120.2° |
| C15 | C14 | H141 | 120.6° | 120.0° |
| C15 | C16 | N18 | 105.9° | 120.0° |
| C15 | C16 | O17 | 126.5° | 120.0° |
| C20 | C24 | N23 | 101.3° | 109.4° |
| C24 | C20 | C19 | 123.6° | 109.4° |
| C24 | C20 | H1 | 105.8° | 109.5° |
| C24 | C20 | H201 | 105.8° | 109.5° |
| C20 | C24 | H241 | 111.5° | 109.5° |
| C20 | C24 | H242 | 111.5° | 109.5° |
| C21 | C22 | N23 | 103.1° | 109.5° |
| C22 | C21 | H211 | 109.5° | 109.5° |
| C22 | C21 | H2 | 109.5° | 109.5° |
| C22 | C21 | H212 | 109.4° | 109.5° |
| C21 | C22 | H221 | 111.0° | 109.5° |
| C21 | C22 | H222 | 111.0° | 109.5° |
| C22 | N23 | C24 | 108.5° | 111.0° |
| N23 | C22 | H221 | 111.0° | 109.5° |
| N23 | C22 | H222 | 111.0° | 109.5° |
| C22 | N23 | H231 | 109.7° | 111.0° |
| N23 | C24 | H241 | 111.5° | 109.4° |
| N23 | C24 | H242 | 111.5° | 109.5° |
| C24 | N23 | H231 | 109.7° | 111.0° |
| C03 | C02 | C07 | 121.5° | 120.3° |
| C03 | C02 | F01 | 122.9° | 119.9° |
| C02 | C03 | C04 | 118.4° | 120.1° |
| C02 | C03 | H031 | 120.8° | 120.0° |
| C07 | C02 | F01 | 115.6° | 119.8° |
| C02 | C07 | C06 | 119.2° | 120.1° |
| C02 | C07 | H071 | 120.4° | 119.9° |
| C03 | C04 | C05 | 119.1° | 119.9° |
| C04 | C03 | H031 | 120.8° | 120.0° |
| C03 | C04 | H041 | 120.4° | 120.0° |
| C04 | C05 | C06 | 121.0° | 119.7° |
| C04 | C05 | C08 | 125.1° | 120.1° |
| C05 | C04 | H041 | 120.4° | 120.1° |
| C06 | C05 | C08 | 113.9° | 120.1° |
| C05 | C06 | C07 | 120.8° | 119.9° |
| C05 | C06 | H061 | 119.6° | 120.1° |
| C05 | C08 | O09 | 119.9° | 120.0° |
| C07 | C06 | H061 | 119.6° | 120.1° |
| C06 | C07 | H071 | 120.4° | 120.0° |
| C12 | C11 | H111 | 121.5° | 120.0° |
| C11 | C12 | H121 | 119.9° | 119.8° |
| N18 | C16 | O17 | 124.0° | 120.0° |
| C16 | N18 | C19 | 122.2° | 120.0° |
| C16 | N18 | H181 | 118.9° | 120.0° |
| N18 | C19 | C20 | 87.4° | 109.4° |
| N18 | C19 | H192 | 114.7° | 109.4° |
| N18 | C19 | H191 | 114.7° | 109.5° |
| C19 | N18 | H181 | 118.9° | 120.0° |
| C19 | C20 | H1 | 105.8° | 109.5° |
| C19 | C20 | H201 | 105.8° | 109.4° |
| C20 | C19 | H192 | 114.7° | 109.5° |
| C20 | C19 | H191 | 114.7° | 109.5° |
| H1 | C20 | H201 | 109.5° | 109.5° |
| H211 | C21 | H2 | 109.4° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H2 | C21 | H212 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C10 | C08 | C11 | 173.7° | 179.7° |
| C10 | C15 | C14 | C13 | 12.7° | 0.6° |
| C10 | C15 | C14 | C16 | 157.9° | 180.0° |
| C15 | C10 | C08 | C05 | 102.8° | 76.6° |
| C15 | C10 | C08 | O09 | 81.8° | 103.5° |
| C15 | C10 | C11 | C12 | 6.8° | 0.0° |
| C10 | C15 | C16 | N18 | 110.9° | 177.9° |
| C10 | C15 | C16 | O17 | 48.1° | 2.0° |
| C15 | C10 | C11 | H111 | 173.2° | 180.0° |
| C10 | C15 | C14 | H141 | 167.3° | 180.0° |
| C08 | C10 | C15 | C14 | 173.7° | 180.0° |
| C08 | C10 | C15 | C16 | 11.9° | 0.0° |
| C10 | C08 | C05 | C04 | 133.1° | 173.7° |
| C10 | C08 | C05 | C06 | 45.1° | 6.3° |
| C10 | C08 | C05 | O09 | 175.7° | 180.0° |
| C08 | C10 | C11 | C12 | 179.3° | 179.7° |
| C08 | C10 | C11 | H111 | 0.7° | 0.3° |
| C10 | C11 | C12 | C13 | 0.9° | 0.1° |
| C11 | C10 | C15 | C14 | 13.0° | 0.3° |
| C11 | C10 | C15 | C16 | 174.8° | 179.7° |
| C11 | C10 | C08 | C05 | 70.9° | 103.7° |
| C11 | C10 | C08 | O09 | 104.6° | 76.3° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | H121 | 179.1° | 179.7° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 7.0° | 0.6° |
| C13 | C12 | C11 | H121 | 180.0° | 179.7° |
| C13 | C12 | C11 | H111 | 179.1° | 180.0° |
| C12 | C13 | C14 | H141 | 173.0° | 180.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.4° |
| C13 | C14 | C15 | C16 | 170.6° | 179.4° |
| C14 | C13 | C12 | C11 | 0.9° | 0.3° |
| C14 | C13 | C12 | H121 | 179.1° | 180.0° |
| C14 | C15 | C16 | N18 | 48.8° | 2.1° |
| C14 | C15 | C16 | O17 | 152.2° | 178.0° |
| C15 | C14 | C13 | H131 | 173.0° | 179.7° |
| C15 | C16 | N18 | O17 | 159.7° | 179.9° |
| C15 | C16 | N18 | C19 | 160.8° | 180.0° |
| C16 | C15 | C14 | H141 | 9.4° | 0.0° |
| C15 | C16 | N18 | H181 | 19.2° | 0.1° |
| C20 | C24 | N23 | C22 | 24.4° | 180.0° |
| C20 | C24 | N23 | H241 | 118.7° | 120.0° |
| C20 | C24 | N23 | H242 | 118.7° | 120.0° |
| C24 | C20 | C19 | N18 | 140.2° | 180.0° |
| C24 | C20 | C19 | H1 | 121.9° | 120.1° |
| C24 | C20 | C19 | H201 | 121.9° | 119.9° |
| C24 | C20 | H1 | H201 | 113.6° | 120.0° |
| C20 | C24 | H241 | H242 | 123.8° | 120.1° |
| C24 | C20 | C19 | H192 | 24.2° | 60.0° |
| C24 | C20 | C19 | H191 | 103.8° | 60.1° |
| C20 | C24 | N23 | H231 | 144.2° | 56.0° |
| C21 | C22 | N23 | H221 | 119.0° | 120.0° |
| C21 | C22 | N23 | H222 | 119.0° | 120.0° |
| C21 | C22 | N23 | C24 | 6.6° | 180.0° |
| C22 | C21 | H211 | H2 | 120.0° | 120.1° |
| C22 | C21 | H211 | H212 | 120.0° | 120.0° |
| C22 | C21 | H2 | H212 | 120.0° | 120.0° |
| C21 | C22 | H221 | H222 | 123.0° | 120.1° |
| C21 | C22 | N23 | H231 | 113.3° | 56.0° |
| C22 | N23 | C24 | H231 | 119.8° | 124.0° |
| N23 | C22 | C21 | H211 | 180.0° | 180.0° |
| N23 | C22 | C21 | H2 | 60.0° | 60.0° |
| N23 | C22 | C21 | H212 | 60.0° | 60.0° |
| N23 | C22 | H221 | H222 | 122.9° | 120.0° |
| C22 | N23 | C24 | H241 | 143.0° | 60.0° |
| C22 | N23 | C24 | H242 | 94.3° | 60.0° |
| N23 | C24 | C20 | C19 | 175.8° | 180.0° |
| N23 | C24 | C20 | H1 | 62.3° | 60.0° |
| N23 | C24 | C20 | H201 | 53.8° | 60.1° |
| C24 | N23 | C22 | H221 | 125.6° | 60.0° |
| C24 | N23 | C22 | H222 | 112.4° | 60.0° |
| N23 | C24 | H241 | H242 | 123.8° | 120.0° |
| C03 | C02 | C07 | F01 | 179.9° | 179.7° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C03 | C02 | C07 | C06 | 1.5° | 0.1° |
| C02 | C03 | C04 | H041 | 180.0° | 180.0° |
| C03 | C02 | C07 | H071 | 178.5° | 179.9° |
| C07 | C02 | C03 | C04 | 0.9° | 0.0° |
| C02 | C07 | C06 | C05 | 1.1° | 0.1° |
| C02 | C07 | C06 | H071 | 180.0° | 179.8° |
| C07 | C02 | C03 | H031 | 179.1° | 180.0° |
| C02 | C07 | C06 | H061 | 178.9° | 180.0° |
| F01 | C02 | C03 | C04 | 179.1° | 179.7° |
| F01 | C02 | C07 | C06 | 178.6° | 179.7° |
| F01 | C02 | C03 | H031 | 0.9° | 0.3° |
| F01 | C02 | C07 | H071 | 1.5° | 0.2° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.1° |
| C03 | C04 | C05 | C08 | 178.5° | 180.0° |
| C04 | C05 | C06 | C08 | 178.2° | 179.9° |
| C04 | C05 | C06 | C07 | 0.2° | 0.1° |
| C04 | C05 | C08 | O09 | 42.7° | 6.3° |
| C05 | C04 | C03 | H031 | 180.0° | 180.0° |
| C04 | C05 | C06 | H061 | 179.8° | 180.0° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C06 | C05 | C08 | O09 | 139.1° | 173.7° |
| C06 | C05 | C04 | H041 | 179.6° | 180.0° |
| C05 | C06 | C07 | H071 | 178.9° | 180.0° |
| C08 | C05 | C06 | C07 | 178.1° | 179.9° |
| C08 | C05 | C04 | H041 | 1.5° | 0.0° |
| C08 | C05 | C06 | H061 | 1.9° | 0.1° |
| C11 | C12 | C13 | H131 | 179.1° | 180.0° |
| C16 | N18 | C19 | H181 | 180.0° | 179.9° |
| C16 | N18 | C19 | C20 | 74.5° | 179.9° |
| C16 | N18 | C19 | H192 | 41.5° | 60.1° |
| C16 | N18 | C19 | H191 | 169.5° | 59.9° |
| O17 | C16 | N18 | C19 | 1.2° | 0.1° |
| O17 | C16 | N18 | H181 | 178.9° | 180.0° |
| N18 | C19 | C20 | H192 | 116.0° | 120.0° |
| N18 | C19 | C20 | H191 | 116.0° | 120.0° |
| N18 | C19 | C20 | H1 | 18.2° | 60.0° |
| N18 | C19 | C20 | H201 | 97.9° | 60.0° |
| N18 | C19 | H192 | H191 | 130.5° | 120.0° |
| C19 | C20 | H1 | H201 | 113.6° | 120.0° |
| C19 | C20 | C24 | H241 | 65.6° | 60.1° |
| C19 | C20 | C24 | H242 | 57.1° | 60.0° |
| C20 | C19 | H192 | H191 | 130.5° | 120.0° |
| C20 | C19 | N18 | H181 | 105.5° | 0.0° |
| H131 | C13 | C12 | H121 | 0.9° | 0.3° |
| H131 | C13 | C14 | H141 | 6.9° | 0.3° |
| H1 | C20 | C24 | H241 | 56.3° | 60.0° |
| H1 | C20 | C24 | H242 | 179.0° | 180.0° |
| H1 | C20 | C19 | H192 | 97.8° | 179.9° |
| H1 | C20 | C19 | H191 | 134.3° | 60.0° |
| H201 | C20 | C24 | H241 | 172.5° | 180.0° |
| H201 | C20 | C24 | H242 | 64.9° | 59.9° |
| H201 | C20 | C19 | H192 | 146.1° | 59.9° |
| H201 | C20 | C19 | H191 | 18.2° | 180.0° |
| H211 | C21 | H2 | H212 | 120.0° | 119.9° |
| H211 | C21 | C22 | H221 | 61.0° | 60.0° |
| H211 | C21 | C22 | H222 | 61.0° | 60.0° |
| H2 | C21 | C22 | H221 | 59.0° | 60.0° |
| H2 | C21 | C22 | H222 | 179.0° | NaN° |
| H212 | C21 | C22 | H221 | 179.0° | 180.0° |
| H212 | C21 | C22 | H222 | 59.0° | 60.0° |
| H221 | C22 | N23 | H231 | 5.7° | 176.0° |
| H222 | C22 | N23 | H231 | 127.7° | 64.0° |
| H241 | C24 | N23 | H231 | 97.1° | 63.9° |
| H242 | C24 | N23 | H231 | 25.5° | 176.0° |
| H031 | C03 | C04 | H041 | 0.0° | 0.0° |
| H061 | C06 | C07 | H071 | 1.1° | 0.2° |
| H111 | C11 | C12 | H121 | 0.9° | 0.3° |
| H192 | C19 | N18 | H181 | 138.5° | 120.0° |
| H191 | C19 | N18 | H181 | 10.5° | 119.9° |
