A1BWU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C06 | sing | 1.51Å | 1.55Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C09 | N08 | sing | 1.47Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C06 | N08 | sing | 1.35Å | 1.49Å | |
| C06 | O07 | doub | 1.21Å | 1.22Å | |
| N08 | C13 | sing | 1.47Å | 1.50Å | |
| C11 | C14 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C14 | C15 | sing | 1.51Å | 1.56Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C05 | CL1 | sing | 1.80Å | 1.80Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C06 | N08 | 118.5° | 120.0° |
| C05 | C06 | O07 | 118.7° | 120.0° |
| C06 | C05 | H052 | 111.4° | 109.5° |
| C06 | C05 | H051 | 111.4° | 109.5° |
| C06 | C05 | CL1 | 101.5° | 109.5° |
| C10 | C09 | N08 | 107.0° | 108.8° |
| C09 | C10 | C11 | 113.3° | 109.3° |
| C09 | C10 | H101 | 108.5° | 109.5° |
| C09 | C10 | H102 | 108.5° | 109.5° |
| C10 | C09 | H091 | 110.1° | 109.6° |
| C10 | C09 | H092 | 110.1° | 109.6° |
| C09 | N08 | C06 | 123.7° | 120.6° |
| C09 | N08 | C13 | 110.4° | 118.8° |
| N08 | C09 | H091 | 110.1° | 109.6° |
| N08 | C09 | H092 | 110.1° | 109.6° |
| C10 | C11 | C14 | 110.1° | 109.4° |
| C10 | C11 | C12 | 112.2° | 109.5° |
| C11 | C10 | H101 | 108.5° | 109.5° |
| C11 | C10 | H102 | 108.5° | 109.5° |
| C10 | C11 | H111 | 106.9° | 109.4° |
| N08 | C06 | O07 | 122.8° | 120.0° |
| C06 | N08 | C13 | 125.8° | 120.6° |
| N08 | C13 | C12 | 112.3° | 108.8° |
| N08 | C13 | H131 | 108.7° | 109.6° |
| N08 | C13 | H132 | 108.7° | 109.7° |
| C14 | C11 | C12 | 113.8° | 109.4° |
| C11 | C14 | C15 | 117.4° | 109.5° |
| C14 | C11 | H111 | 106.4° | 109.5° |
| C11 | C14 | H141 | 107.4° | 109.5° |
| C11 | C14 | H142 | 107.5° | 109.5° |
| C11 | C12 | C13 | 109.9° | 109.3° |
| C12 | C11 | H111 | 106.9° | 109.5° |
| C11 | C12 | H121 | 109.4° | 109.5° |
| C11 | C12 | H122 | 109.3° | 109.5° |
| C14 | C15 | C16 | 119.2° | 120.0° |
| C14 | C15 | C20 | 120.9° | 120.0° |
| C15 | C14 | H141 | 107.5° | 109.5° |
| C15 | C14 | H142 | 107.5° | 109.4° |
| C12 | C13 | H131 | 108.8° | 109.6° |
| C12 | C13 | H132 | 108.8° | 109.6° |
| C13 | C12 | H121 | 109.3° | 109.5° |
| C13 | C12 | H122 | 109.3° | 109.5° |
| C16 | C15 | C20 | 119.8° | 120.0° |
| C15 | C16 | C17 | 120.5° | 120.0° |
| C15 | C16 | H161 | 119.8° | 120.0° |
| C15 | C20 | C19 | 119.6° | 120.0° |
| C15 | C20 | H201 | 120.2° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.1° |
| C16 | C17 | H171 | 119.9° | 120.0° |
| C17 | C16 | H161 | 119.8° | 120.0° |
| C20 | C19 | C18 | 120.6° | 120.0° |
| C19 | C20 | H201 | 120.2° | 120.0° |
| C20 | C19 | H191 | 119.7° | 120.0° |
| C17 | C18 | C19 | 119.4° | 120.0° |
| C18 | C17 | H171 | 119.9° | 120.0° |
| C17 | C18 | H181 | 120.3° | 120.1° |
| C19 | C18 | H181 | 120.3° | 120.0° |
| C18 | C19 | H191 | 119.7° | 120.0° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.6° |
| H052 | C05 | H051 | 109.5° | 109.5° |
| H052 | C05 | CL1 | 111.4° | 109.4° |
| H051 | C05 | CL1 | 111.4° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.6° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C06 | N08 | C09 | 3.5° | 0.0° |
| C05 | C06 | N08 | O07 | 180.0° | 180.0° |
| C05 | C06 | N08 | C13 | 179.1° | 180.0° |
| C06 | C05 | H052 | H051 | 123.7° | 120.0° |
| C06 | C05 | H052 | CL1 | 112.6° | 120.0° |
| C06 | C05 | H051 | CL1 | 112.6° | 120.0° |
| C10 | C09 | N08 | H091 | 119.6° | 119.8° |
| C10 | C09 | N08 | H092 | 119.6° | 119.8° |
| C09 | C10 | C11 | H101 | 120.6° | 120.0° |
| C09 | C10 | C11 | H102 | 120.6° | 120.0° |
| C10 | C09 | N08 | C06 | 107.7° | 126.4° |
| C10 | C09 | N08 | C13 | 68.5° | 53.6° |
| C09 | C10 | C11 | C14 | 161.1° | 178.6° |
| C09 | C10 | C11 | C12 | 33.2° | 61.4° |
| C09 | C10 | H101 | H102 | 118.3° | 120.2° |
| C10 | C09 | H091 | H092 | 121.1° | 120.3° |
| C09 | C10 | C11 | H111 | 83.7° | 58.7° |
| N08 | C09 | C10 | C11 | 29.3° | 54.6° |
| C09 | N08 | C06 | C13 | 175.6° | 180.0° |
| C09 | N08 | C06 | O07 | 176.6° | 180.0° |
| C09 | N08 | C13 | C12 | 41.4° | 53.6° |
| N08 | C09 | C10 | H101 | 91.3° | 174.6° |
| N08 | C09 | C10 | H102 | 149.9° | 65.3° |
| C09 | N08 | C13 | H131 | 79.1° | 173.4° |
| C09 | N08 | C13 | H132 | 161.8° | 66.2° |
| N08 | C09 | H091 | H092 | 121.2° | 120.4° |
| C10 | C11 | C14 | C12 | 127.0° | 120.1° |
| C10 | C11 | C14 | H111 | 115.5° | 119.9° |
| C10 | C11 | C12 | H111 | 116.9° | 120.0° |
| C10 | C11 | C14 | C15 | 144.1° | 175.0° |
| C10 | C11 | C12 | C13 | 61.0° | 61.4° |
| C11 | C10 | H101 | H102 | 118.3° | 120.0° |
| C11 | C10 | C09 | H091 | 90.3° | 174.4° |
| C11 | C10 | C09 | H092 | 148.9° | 65.2° |
| C10 | C11 | C12 | H121 | 179.0° | 58.6° |
| C10 | C11 | C12 | H122 | 59.1° | 178.7° |
| C10 | C11 | C14 | H141 | 94.8° | 65.0° |
| C10 | C11 | C14 | H142 | 22.9° | 55.0° |
| C06 | N08 | C13 | C12 | 134.8° | 126.4° |
| C06 | N08 | C13 | H131 | 104.8° | 6.6° |
| C06 | N08 | C13 | H132 | 14.3° | 113.8° |
| N08 | C06 | C05 | H052 | 82.1° | 60.0° |
| N08 | C06 | C05 | H051 | 40.5° | 60.0° |
| C06 | N08 | C09 | H091 | 132.7° | 6.6° |
| C06 | N08 | C09 | H092 | 11.9° | 113.8° |
| N08 | C06 | C05 | CL1 | 159.2° | 180.0° |
| O07 | C06 | N08 | C13 | 0.9° | 0.0° |
| O07 | C06 | C05 | H052 | 97.8° | 120.0° |
| O07 | C06 | C05 | H051 | 139.6° | 120.0° |
| O07 | C06 | C05 | CL1 | 20.9° | 0.0° |
| N08 | C13 | C12 | C11 | 22.1° | 54.6° |
| N08 | C13 | C12 | H131 | 120.4° | 119.8° |
| N08 | C13 | C12 | H132 | 120.4° | 119.9° |
| N08 | C13 | H131 | H132 | 118.7° | 120.5° |
| C13 | N08 | C09 | H091 | 51.1° | 173.4° |
| C13 | N08 | C09 | H092 | 171.9° | 66.2° |
| N08 | C13 | C12 | H121 | 142.2° | 65.3° |
| N08 | C13 | C12 | H122 | 98.0° | 174.5° |
| C14 | C11 | C12 | H111 | 117.2° | 120.0° |
| C11 | C14 | C15 | H141 | 121.1° | 120.1° |
| C11 | C14 | C15 | H142 | 121.2° | 120.0° |
| C14 | C11 | C12 | C13 | 173.2° | 178.6° |
| C11 | C14 | C15 | C16 | 118.5° | 90.0° |
| C11 | C14 | C15 | C20 | 62.5° | 90.3° |
| C14 | C11 | C10 | H101 | 78.3° | 58.7° |
| C14 | C11 | C10 | H102 | 40.5° | 61.4° |
| C14 | C11 | C12 | H121 | 53.1° | 61.4° |
| C14 | C11 | C12 | H122 | 66.8° | 58.7° |
| C11 | C14 | H141 | H142 | 116.4° | 120.0° |
| C12 | C11 | C14 | C15 | 17.1° | 65.0° |
| C11 | C12 | C13 | H121 | 120.1° | 120.0° |
| C11 | C12 | C13 | H122 | 120.1° | 119.9° |
| C12 | C11 | C10 | H101 | 153.8° | 178.7° |
| C12 | C11 | C10 | H102 | 87.3° | 58.6° |
| C11 | C12 | C13 | H131 | 142.5° | 174.4° |
| C11 | C12 | C13 | H132 | 98.3° | 65.3° |
| C11 | C12 | H121 | H122 | 119.8° | 120.1° |
| C12 | C11 | C14 | H141 | 138.3° | 55.1° |
| C12 | C11 | C14 | H142 | 104.0° | 175.0° |
| C14 | C15 | C16 | C20 | 179.1° | 179.7° |
| C14 | C15 | C16 | C17 | 179.0° | 179.7° |
| C14 | C15 | C20 | C19 | 179.9° | 179.8° |
| C14 | C15 | C20 | H201 | 0.1° | 0.3° |
| C15 | C14 | C11 | H111 | 100.4° | 55.0° |
| C15 | C14 | H141 | H142 | 116.4° | 120.0° |
| C14 | C15 | C16 | H161 | 1.0° | 0.3° |
| C12 | C13 | H131 | H132 | 118.7° | 120.2° |
| C13 | C12 | C11 | H111 | 56.0° | 58.6° |
| C13 | C12 | H121 | H122 | 119.8° | 120.1° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C16 | C15 | C20 | C19 | 0.8° | 0.1° |
| C15 | C16 | C17 | C18 | 0.6° | 0.0° |
| C15 | C16 | C17 | H171 | 179.4° | 180.0° |
| C16 | C15 | C20 | H201 | 179.2° | 180.0° |
| C16 | C15 | C14 | H141 | 120.4° | 150.0° |
| C16 | C15 | C14 | H142 | 2.7° | 30.0° |
| C20 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C20 | C19 | H201 | 180.0° | 179.9° |
| C15 | C20 | C19 | C18 | 1.2° | 0.1° |
| C20 | C15 | C14 | H141 | 58.7° | 29.7° |
| C20 | C15 | C14 | H142 | 176.4° | 149.7° |
| C20 | C15 | C16 | H161 | 179.9° | 180.0° |
| C15 | C20 | C19 | H191 | 178.8° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C16 | C17 | C18 | H181 | 179.8° | 179.9° |
| C20 | C19 | C18 | C17 | 0.7° | 0.0° |
| C20 | C19 | C18 | H191 | 180.0° | 179.9° |
| C20 | C19 | C18 | H181 | 179.3° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C18 | C17 | C16 | H161 | 179.4° | 179.9° |
| C17 | C18 | C19 | H191 | 179.3° | 179.9° |
| C19 | C18 | C17 | H171 | 179.8° | 180.0° |
| C18 | C19 | C20 | H201 | 178.8° | 180.0° |
| H101 | C10 | C09 | H091 | 149.1° | 65.6° |
| H101 | C10 | C09 | H092 | 28.3° | 54.8° |
| H101 | C10 | C11 | H111 | 36.9° | 61.3° |
| H102 | C10 | C09 | H091 | 30.3° | 54.5° |
| H102 | C10 | C09 | H092 | 90.5° | 174.9° |
| H102 | C10 | C11 | H111 | 155.7° | 178.6° |
| H131 | C13 | C12 | H121 | 97.4° | 54.5° |
| H131 | C13 | C12 | H122 | 22.4° | 65.6° |
| H132 | C13 | C12 | H121 | 21.7° | 174.7° |
| H132 | C13 | C12 | H122 | 141.6° | 54.6° |
| H171 | C17 | C16 | H161 | 0.6° | 0.0° |
| H171 | C17 | C18 | H181 | 0.2° | 0.0° |
| H201 | C20 | C19 | H191 | 1.3° | 0.1° |
| H052 | C05 | H051 | CL1 | 123.7° | 120.0° |
| H111 | C11 | C12 | H121 | 64.1° | 178.6° |
| H111 | C11 | C12 | H122 | 176.0° | 61.3° |
| H111 | C11 | C14 | H141 | 20.7° | 175.1° |
| H111 | C11 | C14 | H142 | 138.4° | 65.0° |
| H181 | C18 | C19 | H191 | 0.7° | 0.1° |
