JH1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | N03 | sing | 1.46Å | 1.51Å | |
| N03 | C04 | sing | 1.34Å | 1.39Å | Aromatic |
| N03 | N07 | sing | 1.40Å | 1.35Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| N07 | C06 | doub | 1.30Å | 1.37Å | Aromatic |
| C05 | C08 | sing | 1.47Å | 1.51Å | |
| C05 | C06 | sing | 1.41Å | 1.44Å | Aromatic |
| O09 | C08 | doub | 1.22Å | 1.22Å | |
| C08 | N10 | sing | 1.35Å | 1.42Å | |
| N10 | C11 | sing | 1.46Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | F18 | sing | 1.35Å | 1.32Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | 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 | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 113.9° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.4° |
| C01 | C02 | H021 | 108.3° | 109.4° |
| C01 | C02 | H022 | 108.3° | 109.4° |
| C02 | N03 | C04 | 127.5° | 125.8° |
| C02 | N03 | N07 | 120.4° | 125.8° |
| N03 | C02 | H021 | 108.4° | 109.5° |
| N03 | C02 | H022 | 108.3° | 109.5° |
| C04 | N03 | N07 | 112.1° | 108.5° |
| N03 | C04 | C05 | 107.1° | 107.4° |
| N03 | C04 | H041 | 126.4° | 126.3° |
| N03 | N07 | C06 | 105.3° | 108.9° |
| C04 | C05 | C08 | 125.1° | 126.4° |
| C04 | C05 | C06 | 104.4° | 107.2° |
| C05 | C04 | H041 | 126.4° | 126.3° |
| N07 | C06 | C05 | 111.0° | 108.0° |
| N07 | C06 | H061 | 124.5° | 126.0° |
| C08 | C05 | C06 | 130.5° | 126.4° |
| C05 | C08 | O09 | 120.2° | 120.0° |
| C05 | C08 | N10 | 119.7° | 120.0° |
| C05 | C06 | H061 | 124.5° | 126.0° |
| O09 | C08 | N10 | 120.1° | 120.0° |
| C08 | N10 | C11 | 122.0° | 120.0° |
| C08 | N10 | H101 | 119.0° | 120.0° |
| N10 | C11 | C12 | 109.5° | 109.5° |
| C11 | N10 | H101 | 119.0° | 120.0° |
| N10 | C11 | H111 | 109.5° | 109.4° |
| N10 | C11 | H112 | 109.5° | 109.5° |
| C11 | C12 | C13 | 119.7° | 120.0° |
| C11 | C12 | C17 | 120.3° | 119.9° |
| C12 | C11 | H111 | 109.4° | 109.5° |
| C12 | C11 | H112 | 109.5° | 109.5° |
| C12 | C13 | C14 | 121.6° | 120.0° |
| C13 | C12 | C17 | 119.9° | 120.1° |
| C12 | C13 | H131 | 119.2° | 120.0° |
| C13 | C14 | C15 | 117.7° | 119.9° |
| C14 | C13 | H131 | 119.2° | 120.0° |
| C13 | C14 | H141 | 121.1° | 120.0° |
| C12 | C17 | C16 | 121.9° | 120.0° |
| C12 | C17 | H171 | 119.1° | 120.0° |
| C14 | C15 | C16 | 121.1° | 120.0° |
| C14 | C15 | F18 | 119.2° | 120.0° |
| C15 | C14 | H141 | 121.2° | 120.1° |
| C17 | C16 | C15 | 117.8° | 119.9° |
| C16 | C17 | H171 | 119.1° | 120.0° |
| C17 | C16 | H161 | 121.1° | 120.0° |
| C16 | C15 | F18 | 119.7° | 120.0° |
| C15 | C16 | H161 | 121.1° | 120.0° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | H021 | 120.6° | 120.0° |
| C01 | C02 | N03 | H022 | 120.6° | 120.0° |
| C01 | C02 | N03 | C04 | 148.0° | 125.0° |
| C01 | C02 | N03 | N07 | 32.2° | 55.3° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 118.0° | 119.9° |
| C02 | N03 | C04 | N07 | 179.8° | 179.7° |
| C02 | N03 | C04 | C05 | 179.6° | 180.0° |
| C02 | N03 | N07 | C06 | 179.9° | 179.8° |
| N03 | C02 | C01 | H012 | 180.0° | 180.0° |
| N03 | C02 | C01 | H013 | 60.0° | 60.0° |
| N03 | C02 | C01 | H011 | 60.0° | 60.0° |
| N03 | C02 | H021 | H022 | 118.0° | 120.1° |
| C02 | N03 | C04 | H041 | 0.4° | 0.1° |
| N03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C04 | N03 | N07 | C06 | 0.1° | 0.5° |
| N03 | C04 | C05 | C08 | 179.9° | 180.0° |
| N03 | C04 | C05 | C06 | 0.8° | 0.0° |
| C04 | N03 | C02 | H021 | 27.3° | 5.1° |
| C04 | N03 | C02 | H022 | 91.4° | 115.0° |
| N07 | N03 | C04 | C05 | 0.6° | 0.3° |
| N03 | N07 | C06 | C05 | 0.5° | 0.5° |
| N07 | N03 | C02 | H021 | 152.9° | 175.3° |
| N07 | N03 | C02 | H022 | 88.4° | 64.6° |
| N07 | N03 | C04 | H041 | 179.4° | 179.8° |
| N03 | N07 | C06 | H061 | 179.5° | 179.9° |
| C04 | C05 | C06 | N07 | 0.8° | 0.3° |
| C04 | C05 | C08 | C06 | 178.8° | 180.0° |
| C04 | C05 | C08 | O09 | 33.5° | 0.0° |
| C04 | C05 | C08 | N10 | 146.0° | 180.0° |
| C04 | C05 | C06 | H061 | 179.2° | 180.0° |
| N07 | C06 | C05 | C08 | 179.8° | 179.7° |
| N07 | C06 | C05 | H061 | 180.0° | 179.7° |
| C05 | C08 | O09 | N10 | 179.5° | 180.0° |
| C05 | C08 | N10 | C11 | 178.6° | 180.0° |
| C08 | C05 | C04 | H041 | 0.1° | 0.0° |
| C08 | C05 | C06 | H061 | 0.2° | 0.1° |
| C05 | C08 | N10 | H101 | 1.4° | 0.0° |
| C06 | C05 | C08 | O09 | 145.3° | 180.0° |
| C06 | C05 | C08 | N10 | 35.2° | 0.0° |
| C06 | C05 | C04 | H041 | 179.2° | 180.0° |
| O09 | C08 | N10 | C11 | 1.9° | 0.0° |
| O09 | C08 | N10 | H101 | 178.1° | 180.0° |
| C08 | N10 | C11 | H101 | 180.0° | 180.0° |
| C08 | N10 | C11 | C12 | 80.7° | 180.0° |
| C08 | N10 | C11 | H111 | 159.3° | 60.0° |
| C08 | N10 | C11 | H112 | 39.3° | 60.0° |
| N10 | C11 | C12 | H111 | 120.0° | 120.0° |
| N10 | C11 | C12 | H112 | 120.0° | 120.0° |
| N10 | C11 | C12 | C13 | 96.1° | 90.0° |
| N10 | C11 | C12 | C17 | 79.7° | 90.0° |
| N10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C11 | C12 | C13 | C17 | 175.8° | 180.0° |
| C11 | C12 | C13 | C14 | 176.2° | 180.0° |
| C11 | C12 | C17 | C16 | 177.5° | 179.9° |
| C11 | C12 | C13 | H131 | 3.7° | 0.3° |
| C11 | C12 | C17 | H171 | 2.5° | 0.0° |
| C12 | C11 | N10 | H101 | 99.3° | 0.0° |
| C12 | C11 | H111 | H112 | 120.0° | 120.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C12 | C17 | C16 | 1.7° | 0.0° |
| C13 | C12 | C17 | H171 | 178.3° | 180.0° |
| C13 | C12 | C11 | H111 | 143.9° | 30.0° |
| C13 | C12 | C11 | H112 | 23.9° | 150.0° |
| C12 | C13 | C14 | H141 | 179.6° | 180.0° |
| C14 | C13 | C12 | C17 | 0.4° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | F18 | 179.4° | 180.0° |
| C12 | C17 | C16 | H171 | 180.0° | 179.9° |
| C12 | C17 | C16 | C15 | 2.1° | 0.1° |
| C17 | C12 | C13 | H131 | 179.6° | 179.7° |
| C17 | C12 | C11 | H111 | 40.3° | 150.0° |
| C17 | C12 | C11 | H112 | 160.3° | 30.0° |
| C12 | C17 | C16 | H161 | 177.9° | 179.9° |
| C14 | C15 | C16 | C17 | 1.3° | 0.0° |
| C14 | C15 | C16 | F18 | 179.5° | 180.0° |
| C15 | C14 | C13 | H131 | 179.6° | 179.7° |
| C14 | C15 | C16 | H161 | 178.7° | 179.9° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C17 | C16 | C15 | F18 | 178.2° | 180.0° |
| C15 | C16 | C17 | H171 | 177.9° | 180.0° |
| C16 | C15 | C14 | H141 | 179.9° | 179.9° |
| F18 | C15 | C14 | H141 | 0.6° | 0.0° |
| F18 | C15 | C16 | H161 | 1.8° | 0.0° |
| H131 | C13 | C14 | H141 | 0.4° | 0.2° |
| H171 | C17 | C16 | H161 | 2.1° | 0.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 59.3° | 60.0° |
| H012 | C01 | C02 | H022 | 59.4° | 60.0° |
| H013 | C01 | C02 | H021 | 60.6° | 60.0° |
| H013 | C01 | C02 | H022 | 179.3° | 180.0° |
| H011 | C01 | C02 | H021 | 179.3° | 180.0° |
| H011 | C01 | C02 | H022 | 60.6° | 60.0° |
| H101 | N10 | C11 | H111 | 20.7° | 120.0° |
| H101 | N10 | C11 | H112 | 140.6° | 120.0° |
