A1H5D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | O02 | sing | 1.43Å | 1.40Å | |
| C14 | C10 | sing | 1.53Å | 1.52Å | |
| C15 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | N03 | sing | 1.47Å | 1.45Å | |
| C10 | N03 | sing | 1.47Å | 1.45Å | |
| N03 | C09 | sing | 1.47Å | 1.45Å | |
| C09 | C07 | sing | 1.53Å | 1.52Å | |
| C17 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C13 | sing | 1.39Å | 1.35Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.52Å | |
| C20 | N05 | sing | 1.31Å | 1.35Å | Aromatic |
| C08 | C11 | sing | 1.53Å | 1.53Å | |
| C08 | N04 | sing | 1.46Å | 1.45Å | |
| C08 | C06 | sing | 1.53Å | 1.52Å | |
| N04 | C13 | sing | 1.39Å | 1.45Å | |
| C13 | C16 | doub | 1.42Å | 1.35Å | Aromatic |
| N05 | C18 | doub | 1.34Å | 1.35Å | Aromatic |
| C16 | C18 | sing | 1.42Å | 1.38Å | Aromatic |
| C16 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | C21 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C22 | doub | 1.36Å | 1.38Å | Aromatic |
| C21 | C23 | doub | 1.36Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | CL01 | sing | 1.74Å | 1.78Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| O02 | H021 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | C14 | C10 | 108.7° | 109.4° |
| O02 | C14 | H142 | 109.7° | 109.4° |
| O02 | C14 | H141 | 109.7° | 109.5° |
| C14 | O02 | H021 | 109.5° | 114.0° |
| C14 | C10 | N03 | 108.6° | 109.5° |
| C10 | C14 | H142 | 109.7° | 109.5° |
| C10 | C14 | H141 | 109.7° | 109.5° |
| C14 | C10 | H102 | 109.7° | 109.4° |
| C14 | C10 | H101 | 109.7° | 109.5° |
| C15 | C12 | N03 | 109.1° | 109.4° |
| C15 | C12 | H122 | 109.5° | 109.5° |
| C15 | C12 | H121 | 109.6° | 109.5° |
| C12 | C15 | H153 | 109.5° | 109.5° |
| C12 | C15 | H152 | 109.5° | 109.5° |
| C12 | C15 | H151 | 109.5° | 109.5° |
| C12 | N03 | C10 | 107.7° | 111.0° |
| C12 | N03 | C09 | 107.9° | 111.0° |
| N03 | C12 | H122 | 109.6° | 109.5° |
| N03 | C12 | H121 | 109.6° | 109.5° |
| C10 | N03 | C09 | 110.1° | 111.0° |
| N03 | C10 | H102 | 109.7° | 109.5° |
| N03 | C10 | H101 | 109.7° | 109.5° |
| N03 | C09 | C07 | 110.0° | 109.5° |
| N03 | C09 | H092 | 109.3° | 109.5° |
| N03 | C09 | H091 | 109.3° | 109.5° |
| C09 | C07 | C06 | 109.3° | 109.5° |
| C09 | C07 | H072 | 109.5° | 109.5° |
| C09 | C07 | H071 | 109.5° | 109.5° |
| C07 | C09 | H092 | 109.3° | 109.5° |
| C07 | C09 | H091 | 109.4° | 109.5° |
| C20 | C17 | C13 | 119.8° | 119.7° |
| C17 | C20 | N05 | 120.2° | 121.9° |
| C20 | C17 | H171 | 120.1° | 120.2° |
| C17 | C20 | H201 | 119.9° | 119.1° |
| C17 | C13 | N04 | 120.1° | 121.1° |
| C17 | C13 | C16 | 120.0° | 117.9° |
| C13 | C17 | H171 | 120.1° | 120.1° |
| C07 | C06 | C08 | 108.2° | 109.5° |
| C07 | C06 | H061 | 109.8° | 109.4° |
| C07 | C06 | H062 | 109.8° | 109.4° |
| C06 | C07 | H072 | 109.5° | 109.4° |
| C06 | C07 | H071 | 109.5° | 109.5° |
| C20 | N05 | C18 | 120.0° | 121.7° |
| N05 | C20 | H201 | 119.9° | 119.1° |
| C11 | C08 | N04 | 108.8° | 109.5° |
| C11 | C08 | C06 | 108.2° | 109.4° |
| C08 | C11 | H111 | 109.5° | 109.5° |
| C08 | C11 | H112 | 109.5° | 109.5° |
| C08 | C11 | H113 | 109.5° | 109.5° |
| C11 | C08 | H081 | 109.3° | 109.5° |
| N04 | C08 | C06 | 110.8° | 109.5° |
| C08 | N04 | C13 | 120.7° | 120.0° |
| N04 | C08 | H081 | 110.4° | 109.4° |
| C08 | N04 | H041 | 106.6° | 120.0° |
| C08 | C06 | H061 | 109.8° | 109.5° |
| C08 | C06 | H062 | 109.8° | 109.5° |
| C06 | C08 | H081 | 109.4° | 109.5° |
| N04 | C13 | C16 | 119.9° | 121.0° |
| C13 | N04 | H041 | 106.6° | 120.0° |
| C13 | C16 | C18 | 119.9° | 118.9° |
| C13 | C16 | C19 | 120.2° | 121.4° |
| N05 | C18 | C16 | 120.2° | 119.9° |
| N05 | C18 | C21 | 119.8° | 121.0° |
| C18 | C16 | C19 | 119.9° | 119.7° |
| C16 | C18 | C21 | 120.0° | 119.1° |
| C16 | C19 | C22 | 120.1° | 119.7° |
| C16 | C19 | H191 | 120.0° | 120.2° |
| C18 | C21 | C23 | 119.9° | 119.7° |
| C18 | C21 | H211 | 120.0° | 120.1° |
| C19 | C22 | C23 | 119.9° | 120.8° |
| C22 | C19 | H191 | 120.0° | 120.2° |
| C19 | C22 | H221 | 120.1° | 119.6° |
| C21 | C23 | C22 | 120.1° | 121.0° |
| C21 | C23 | CL01 | 120.0° | 119.5° |
| C23 | C21 | H211 | 120.0° | 120.1° |
| C22 | C23 | CL01 | 119.8° | 119.5° |
| C23 | C22 | H221 | 120.0° | 119.6° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.4° |
| H112 | C11 | H113 | 109.4° | 109.4° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H102 | C10 | H101 | 109.4° | 109.5° |
| H153 | C15 | H152 | 109.5° | 109.5° |
| H153 | C15 | H151 | 109.5° | 109.4° |
| H152 | C15 | H151 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | C14 | C10 | H142 | 119.9° | 119.9° |
| O02 | C14 | C10 | H141 | 119.9° | 120.0° |
| O02 | C14 | C10 | N03 | 156.8° | 64.1° |
| O02 | C14 | H142 | H141 | 120.4° | 120.0° |
| O02 | C14 | C10 | H102 | 36.9° | 175.9° |
| O02 | C14 | C10 | H101 | 83.3° | 55.9° |
| C14 | C10 | N03 | C12 | 91.5° | 164.0° |
| C14 | C10 | N03 | H102 | 119.9° | 120.0° |
| C14 | C10 | N03 | H101 | 119.9° | 120.0° |
| C14 | C10 | N03 | C09 | 151.0° | 72.1° |
| C10 | C14 | H142 | H141 | 120.4° | 120.0° |
| C14 | C10 | H102 | H101 | 120.5° | 120.0° |
| C10 | C14 | O02 | H021 | 180.0° | 175.0° |
| C15 | C12 | N03 | H122 | 119.9° | 120.0° |
| C15 | C12 | N03 | H121 | 120.0° | 120.0° |
| C15 | C12 | N03 | C10 | 152.0° | 75.6° |
| C15 | C12 | N03 | C09 | 89.1° | 160.4° |
| C15 | C12 | H122 | H121 | 120.2° | 120.0° |
| C12 | C15 | H153 | H152 | 120.0° | 120.0° |
| C12 | C15 | H153 | H151 | 120.0° | 120.0° |
| C12 | C15 | H152 | H151 | 120.0° | 120.0° |
| C12 | N03 | C10 | C09 | 117.5° | 123.9° |
| C12 | N03 | C09 | C07 | 168.2° | 66.1° |
| N03 | C12 | H122 | H121 | 120.2° | 120.0° |
| C12 | N03 | C09 | H092 | 71.8° | 53.9° |
| C12 | N03 | C09 | H091 | 48.1° | 173.9° |
| C12 | N03 | C10 | H102 | 148.6° | 76.1° |
| C12 | N03 | C10 | H101 | 28.4° | 44.0° |
| N03 | C12 | C15 | H153 | 180.0° | 174.8° |
| N03 | C12 | C15 | H152 | 60.0° | 65.2° |
| N03 | C12 | C15 | H151 | 60.0° | 54.8° |
| C10 | N03 | C09 | C07 | 74.5° | 170.0° |
| N03 | C10 | C14 | H142 | 83.3° | 175.9° |
| N03 | C10 | C14 | H141 | 37.0° | 55.9° |
| C10 | N03 | C12 | H122 | 32.1° | 44.4° |
| C10 | N03 | C12 | H121 | 88.0° | 164.4° |
| C10 | N03 | C09 | H092 | 45.5° | 70.0° |
| C10 | N03 | C09 | H091 | 165.4° | 50.0° |
| N03 | C10 | H102 | H101 | 120.4° | 120.0° |
| N03 | C09 | C07 | H092 | 120.1° | 120.0° |
| N03 | C09 | C07 | H091 | 120.1° | 120.0° |
| N03 | C09 | C07 | C06 | 147.8° | 180.0° |
| C09 | N03 | C12 | H122 | 151.0° | 79.5° |
| C09 | N03 | C12 | H121 | 30.9° | 40.5° |
| N03 | C09 | C07 | H072 | 27.8° | 60.0° |
| N03 | C09 | C07 | H071 | 92.3° | 60.0° |
| N03 | C09 | H092 | H091 | 119.7° | 120.0° |
| C09 | N03 | C10 | H102 | 31.1° | 47.9° |
| C09 | N03 | C10 | H101 | 89.1° | 167.9° |
| C09 | C07 | C06 | H072 | 120.0° | 120.0° |
| C09 | C07 | C06 | H071 | 119.9° | 120.1° |
| C09 | C07 | C06 | C08 | 94.4° | 180.0° |
| C09 | C07 | C06 | H061 | 145.9° | 60.0° |
| C09 | C07 | C06 | H062 | 25.5° | 60.0° |
| C09 | C07 | H072 | H071 | 120.1° | 120.0° |
| C07 | C09 | H092 | H091 | 119.8° | 120.0° |
| C20 | C17 | C13 | H171 | 180.0° | 179.9° |
| C17 | C20 | N05 | H201 | 180.0° | 179.9° |
| C20 | C17 | C13 | N04 | 180.0° | 179.7° |
| C20 | C17 | C13 | C16 | 0.1° | 0.0° |
| C17 | C20 | N05 | C18 | 0.3° | 0.1° |
| C13 | C17 | C20 | N05 | 0.2° | 0.0° |
| C17 | C13 | N04 | C08 | 53.1° | 0.3° |
| C17 | C13 | N04 | C16 | 179.9° | 179.7° |
| C17 | C13 | C16 | C18 | 0.0° | 0.0° |
| C17 | C13 | C16 | C19 | 179.8° | 180.0° |
| C13 | C17 | C20 | H201 | 179.8° | 180.0° |
| C17 | C13 | N04 | H041 | 68.4° | 179.7° |
| C07 | C06 | C08 | C11 | 97.9° | 175.0° |
| C07 | C06 | C08 | N04 | 143.0° | 64.9° |
| C07 | C06 | C08 | H061 | 119.8° | 120.0° |
| C07 | C06 | C08 | H062 | 119.8° | 119.9° |
| C07 | C06 | H061 | H062 | 120.6° | 120.0° |
| C06 | C07 | H072 | H071 | 120.1° | 120.0° |
| C07 | C06 | C08 | H081 | 21.0° | 55.0° |
| C06 | C07 | C09 | H092 | 92.1° | 60.0° |
| C06 | C07 | C09 | H091 | 27.7° | 60.0° |
| C20 | N05 | C18 | C16 | 0.2° | 0.1° |
| C20 | N05 | C18 | C21 | 179.8° | 180.0° |
| N05 | C20 | C17 | H171 | 179.8° | 179.9° |
| C11 | C08 | N04 | C06 | 118.7° | 120.0° |
| C11 | C08 | N04 | H081 | 119.9° | 120.0° |
| C11 | C08 | C06 | H081 | 118.9° | 120.0° |
| C11 | C08 | N04 | C13 | 175.3° | 85.0° |
| C08 | C11 | H111 | H112 | 120.0° | 120.1° |
| C08 | C11 | H111 | H113 | 120.0° | 120.0° |
| C08 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | C08 | C06 | H061 | 21.9° | 55.0° |
| C11 | C08 | C06 | H062 | 142.2° | 65.1° |
| C11 | C08 | N04 | H041 | 63.1° | 95.0° |
| N04 | C08 | C06 | H081 | 122.0° | 120.0° |
| C08 | N04 | C13 | H041 | 121.6° | 180.0° |
| C08 | N04 | C13 | C16 | 126.9° | 180.0° |
| N04 | C08 | C11 | H111 | 180.0° | 59.9° |
| N04 | C08 | C11 | H112 | 60.0° | 180.0° |
| N04 | C08 | C11 | H113 | 60.0° | 60.0° |
| N04 | C08 | C06 | H061 | 97.2° | 175.1° |
| N04 | C08 | C06 | H062 | 23.1° | 55.0° |
| C06 | C08 | N04 | C13 | 56.5° | 155.0° |
| C06 | C08 | C11 | H111 | 59.6° | 180.0° |
| C06 | C08 | C11 | H112 | 60.4° | 59.9° |
| C06 | C08 | C11 | H113 | 179.6° | 60.0° |
| C08 | C06 | H061 | H062 | 120.5° | 120.1° |
| C08 | C06 | C07 | H072 | 25.6° | 60.0° |
| C08 | C06 | C07 | H071 | 145.7° | 59.9° |
| C06 | C08 | N04 | H041 | 178.1° | 25.0° |
| N04 | C13 | C16 | C18 | 179.9° | 179.7° |
| N04 | C13 | C16 | C19 | 0.2° | 0.3° |
| C13 | N04 | C08 | H081 | 64.8° | 35.0° |
| N04 | C13 | C17 | H171 | 0.0° | 0.2° |
| C13 | C16 | C18 | N05 | 0.0° | 0.0° |
| C13 | C16 | C18 | C19 | 179.9° | 180.0° |
| C13 | C16 | C18 | C21 | 179.9° | 180.0° |
| C13 | C16 | C19 | C22 | 179.9° | 180.0° |
| C16 | C13 | C17 | H171 | 179.9° | 180.0° |
| C13 | C16 | C19 | H191 | 0.1° | 0.0° |
| C16 | C13 | N04 | H041 | 111.5° | 0.0° |
| N05 | C18 | C16 | C21 | 179.9° | 180.0° |
| N05 | C18 | C16 | C19 | 179.9° | 180.0° |
| N05 | C18 | C21 | C23 | 180.0° | 180.0° |
| C18 | N05 | C20 | H201 | 179.7° | 180.0° |
| N05 | C18 | C21 | H211 | 0.0° | 0.0° |
| C18 | C16 | C19 | C22 | 0.2° | 0.0° |
| C16 | C18 | C21 | C23 | 0.1° | 0.0° |
| C18 | C16 | C19 | H191 | 179.8° | 180.0° |
| C16 | C18 | C21 | H211 | 179.9° | 180.0° |
| C19 | C16 | C18 | C21 | 0.1° | 0.0° |
| C16 | C19 | C22 | H191 | 180.0° | 180.0° |
| C16 | C19 | C22 | C23 | 0.2° | 0.0° |
| C16 | C19 | C22 | H221 | 179.8° | 180.0° |
| C18 | C21 | C23 | H211 | 180.0° | 180.0° |
| C18 | C21 | C23 | C22 | 0.1° | 0.0° |
| C18 | C21 | C23 | CL01 | 179.9° | 180.0° |
| C19 | C22 | C23 | C21 | 0.0° | 0.0° |
| C19 | C22 | C23 | H221 | 180.0° | 180.0° |
| C19 | C22 | C23 | CL01 | 180.0° | 180.0° |
| C21 | C23 | C22 | CL01 | 180.0° | 180.0° |
| C21 | C23 | C22 | H221 | 179.9° | 180.0° |
| C23 | C22 | C19 | H191 | 179.8° | 180.0° |
| C22 | C23 | C21 | H211 | 179.9° | 180.0° |
| CL01 | C23 | C21 | H211 | 0.1° | 0.1° |
| CL01 | C23 | C22 | H221 | 0.1° | 0.0° |
| H142 | C14 | C10 | H102 | 156.8° | 56.0° |
| H142 | C14 | C10 | H101 | 36.6° | 64.1° |
| H142 | C14 | O02 | H021 | 60.1° | 55.0° |
| H141 | C14 | C10 | H102 | 82.9° | 64.1° |
| H141 | C14 | C10 | H101 | 156.8° | 175.9° |
| H141 | C14 | O02 | H021 | 60.2° | 65.0° |
| H122 | C12 | C15 | H153 | 60.0° | 65.2° |
| H122 | C12 | C15 | H152 | 60.0° | 54.8° |
| H122 | C12 | C15 | H151 | 180.0° | 174.9° |
| H121 | C12 | C15 | H153 | 60.1° | 54.8° |
| H121 | C12 | C15 | H152 | 179.9° | 174.8° |
| H121 | C12 | C15 | H151 | 59.9° | 65.2° |
| H111 | C11 | H112 | H113 | 120.0° | 119.9° |
| H111 | C11 | C08 | H081 | 59.4° | 60.0° |
| H112 | C11 | C08 | H081 | 179.4° | 60.0° |
| H113 | C11 | C08 | H081 | 60.6° | 180.0° |
| H061 | C06 | C07 | H072 | 94.2° | 60.0° |
| H061 | C06 | C07 | H071 | 25.9° | 180.0° |
| H061 | C06 | C08 | H081 | 140.8° | 64.9° |
| H062 | C06 | C07 | H072 | 145.4° | 180.0° |
| H062 | C06 | C07 | H071 | 94.5° | 60.0° |
| H062 | C06 | C08 | H081 | 98.8° | 175.0° |
| H072 | C07 | C09 | H092 | 147.9° | 180.0° |
| H072 | C07 | C09 | H091 | 92.3° | 60.0° |
| H071 | C07 | C09 | H092 | 27.8° | 60.0° |
| H071 | C07 | C09 | H091 | 147.6° | 180.0° |
| H081 | C08 | N04 | H041 | 56.8° | 145.0° |
| H153 | C15 | H152 | H151 | 120.0° | 120.0° |
| H171 | C17 | C20 | H201 | 0.2° | 0.0° |
| H191 | C19 | C22 | H221 | 0.3° | 0.0° |
