JHT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.46Å | 1.37Å | |
| N02 | C03 | sing | 1.46Å | 1.44Å | |
| N02 | C04 | sing | 1.40Å | 1.51Å | |
| C04 | C05 | sing | 1.39Å | 1.45Å | Aromatic |
| C04 | C23 | doub | 1.39Å | 1.43Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.35Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.45Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.52Å | |
| C08 | C23 | sing | 1.38Å | 1.36Å | Aromatic |
| C09 | N10 | sing | 1.47Å | 1.47Å | |
| N10 | C11 | sing | 1.47Å | 1.42Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C22 | sing | 1.36Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.49Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.45Å | Aromatic |
| C15 | C21 | sing | 1.42Å | 1.33Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | N19 | sing | 1.39Å | 1.45Å | |
| C18 | N20 | doub | 1.32Å | 1.35Å | Aromatic |
| N20 | C21 | sing | 1.34Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.41Å | 1.41Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 1.01Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N19 | H192 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 120.0° | 120.0° |
| C01 | N02 | C04 | 121.7° | 120.0° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| C03 | N02 | C04 | 118.4° | 120.0° |
| N02 | C03 | H031 | 109.5° | 109.5° |
| N02 | C03 | H032 | 109.5° | 109.5° |
| N02 | C03 | H033 | 109.5° | 109.5° |
| N02 | C04 | C05 | 117.3° | 120.1° |
| N02 | C04 | C23 | 122.3° | 120.1° |
| C05 | C04 | C23 | 120.3° | 119.9° |
| C04 | C05 | C06 | 121.4° | 119.9° |
| C04 | C05 | H05 | 119.3° | 120.0° |
| C04 | C23 | C08 | 117.7° | 119.9° |
| C04 | C23 | H23 | 121.1° | 120.1° |
| C05 | C06 | C07 | 118.5° | 120.0° |
| C06 | C05 | H05 | 119.3° | 120.1° |
| C05 | C06 | H06 | 120.7° | 119.9° |
| C06 | C07 | C08 | 120.5° | 120.2° |
| C07 | C06 | H06 | 120.7° | 120.0° |
| C06 | C07 | H07 | 119.8° | 119.9° |
| C07 | C08 | C09 | 117.3° | 120.0° |
| C07 | C08 | C23 | 121.5° | 120.0° |
| C08 | C07 | H07 | 119.8° | 119.9° |
| C09 | C08 | C23 | 121.1° | 120.0° |
| C08 | C09 | N10 | 108.7° | 109.5° |
| C08 | C09 | H091 | 109.7° | 109.5° |
| C08 | C09 | H092 | 109.7° | 109.4° |
| C08 | C23 | H23 | 121.2° | 120.0° |
| C09 | N10 | C11 | 103.6° | 111.0° |
| N10 | C09 | H091 | 109.7° | 109.4° |
| N10 | C09 | H092 | 109.7° | 109.5° |
| C09 | N10 | H10 | 110.9° | 110.9° |
| N10 | C11 | C12 | 116.6° | 109.5° |
| C11 | N10 | H10 | 110.9° | 111.0° |
| N10 | C11 | H111 | 107.7° | 109.5° |
| N10 | C11 | H112 | 107.7° | 109.5° |
| C11 | C12 | C13 | 125.6° | 119.5° |
| C11 | C12 | C22 | 113.4° | 119.5° |
| C12 | C11 | H111 | 107.7° | 109.5° |
| C12 | C11 | H112 | 107.7° | 109.5° |
| C13 | C12 | C22 | 121.0° | 121.0° |
| C12 | C13 | C14 | 118.8° | 120.8° |
| C12 | C13 | H13 | 120.6° | 119.6° |
| C12 | C22 | C21 | 120.1° | 119.8° |
| C12 | C22 | H22 | 119.9° | 120.1° |
| C13 | C14 | C15 | 119.9° | 119.6° |
| C14 | C13 | H13 | 120.6° | 119.6° |
| C13 | C14 | H14 | 120.1° | 120.2° |
| C14 | C15 | C16 | 122.9° | 121.2° |
| C14 | C15 | C21 | 119.3° | 119.6° |
| C15 | C14 | H14 | 120.0° | 120.1° |
| C16 | C15 | C21 | 117.8° | 119.2° |
| C15 | C16 | C17 | 119.6° | 118.3° |
| C15 | C16 | H16 | 120.2° | 120.9° |
| C15 | C21 | N20 | 122.1° | 119.9° |
| C15 | C21 | C22 | 120.9° | 119.1° |
| C16 | C17 | C18 | 119.1° | 119.9° |
| C17 | C16 | H16 | 120.2° | 120.8° |
| C16 | C17 | H17 | 120.4° | 120.1° |
| C17 | C18 | N19 | 122.8° | 119.3° |
| C17 | C18 | N20 | 120.0° | 121.5° |
| C18 | C17 | H17 | 120.4° | 120.0° |
| N19 | C18 | N20 | 117.2° | 119.2° |
| C18 | N19 | H191 | 109.5° | 120.0° |
| C18 | N19 | H192 | 109.4° | 120.1° |
| C18 | N20 | C21 | 121.3° | 121.2° |
| N20 | C21 | C22 | 117.0° | 121.0° |
| C21 | C22 | H22 | 119.9° | 120.1° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H031 | C03 | H033 | 109.5° | 109.5° |
| H032 | C03 | H033 | 109.5° | 109.4° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H191 | N19 | H192 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C04 | 179.4° | 180.0° |
| C01 | N02 | C04 | C05 | 162.3° | 0.0° |
| C01 | N02 | C04 | C23 | 19.1° | 179.7° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | N02 | C03 | H031 | 180.0° | 90.1° |
| C01 | N02 | C03 | H032 | 60.0° | 150.0° |
| C01 | N02 | C03 | H033 | 60.0° | 30.0° |
| C03 | N02 | C04 | C05 | 18.4° | 180.0° |
| C03 | N02 | C04 | C23 | 160.2° | 0.2° |
| C03 | N02 | C01 | H011 | 180.0° | 0.0° |
| C03 | N02 | C01 | H012 | 60.0° | 120.0° |
| C03 | N02 | C01 | H013 | 60.0° | 120.0° |
| N02 | C03 | H031 | H032 | 120.0° | 120.0° |
| N02 | C03 | H031 | H033 | 120.0° | 120.1° |
| N02 | C03 | H032 | H033 | 120.0° | 120.1° |
| N02 | C04 | C05 | C23 | 178.6° | 179.8° |
| N02 | C04 | C05 | C06 | 179.7° | 180.0° |
| N02 | C04 | C23 | C08 | 179.7° | 179.7° |
| C04 | N02 | C01 | H011 | 0.6° | 180.0° |
| C04 | N02 | C01 | H012 | 120.7° | 60.0° |
| C04 | N02 | C01 | H013 | 119.4° | 60.0° |
| C04 | N02 | C03 | H031 | 0.7° | 90.0° |
| C04 | N02 | C03 | H032 | 119.4° | 30.0° |
| C04 | N02 | C03 | H033 | 120.7° | 150.0° |
| N02 | C04 | C05 | H05 | 0.3° | 0.0° |
| N02 | C04 | C23 | H23 | 0.3° | 0.0° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.6° | 0.1° |
| C05 | C04 | C23 | C08 | 1.2° | 0.5° |
| C05 | C04 | C23 | H23 | 178.9° | 179.7° |
| C04 | C05 | C06 | H06 | 179.4° | 180.0° |
| C23 | C04 | C05 | C06 | 1.1° | 0.2° |
| C04 | C23 | C08 | C07 | 0.8° | 0.5° |
| C04 | C23 | C08 | C09 | 179.6° | 179.7° |
| C04 | C23 | C08 | H23 | 180.0° | 179.8° |
| C23 | C04 | C05 | H05 | 178.9° | 179.8° |
| C05 | C06 | C07 | H06 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.2° | 0.0° |
| C05 | C06 | C07 | H07 | 179.7° | 180.0° |
| C06 | C07 | C08 | H07 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 179.1° | 180.0° |
| C06 | C07 | C08 | C23 | 0.3° | 0.2° |
| C07 | C06 | C05 | H05 | 179.4° | 179.9° |
| C07 | C08 | C09 | C23 | 178.8° | 179.7° |
| C07 | C08 | C09 | N10 | 80.0° | 90.0° |
| C07 | C08 | C23 | H23 | 179.2° | 179.7° |
| C08 | C07 | C06 | H06 | 179.7° | 180.0° |
| C07 | C08 | C09 | H091 | 39.8° | 150.0° |
| C07 | C08 | C09 | H092 | 160.1° | 30.0° |
| C08 | C09 | N10 | H091 | 119.9° | 120.0° |
| C08 | C09 | N10 | H092 | 119.9° | 120.0° |
| C08 | C09 | N10 | C11 | 145.0° | 180.0° |
| C09 | C08 | C23 | H23 | 0.5° | 0.0° |
| C09 | C08 | C07 | H07 | 0.8° | 0.0° |
| C08 | C09 | H091 | H092 | 120.4° | 120.0° |
| C08 | C09 | N10 | H10 | 26.0° | 56.1° |
| C23 | C08 | C09 | N10 | 98.8° | 89.7° |
| C23 | C08 | C07 | H07 | 179.6° | 179.7° |
| C23 | C08 | C09 | H091 | 141.4° | 30.2° |
| C23 | C08 | C09 | H092 | 21.1° | 150.3° |
| C09 | N10 | C11 | H10 | 119.0° | 123.9° |
| C09 | N10 | C11 | C12 | 164.0° | 180.0° |
| N10 | C09 | H091 | H092 | 120.4° | 120.1° |
| C09 | N10 | C11 | H111 | 43.0° | 60.0° |
| C09 | N10 | C11 | H112 | 75.0° | 59.9° |
| N10 | C11 | C12 | H111 | 121.0° | 120.0° |
| N10 | C11 | C12 | H112 | 121.0° | 120.0° |
| N10 | C11 | C12 | C13 | 31.2° | 90.0° |
| N10 | C11 | C12 | C22 | 149.4° | 90.3° |
| C11 | N10 | C09 | H091 | 95.1° | 60.1° |
| C11 | N10 | C09 | H092 | 25.1° | 60.0° |
| N10 | C11 | H111 | H112 | 116.8° | 120.0° |
| C11 | C12 | C13 | C22 | 179.4° | 179.7° |
| C11 | C12 | C13 | C14 | 179.4° | 180.0° |
| C11 | C12 | C22 | C21 | 178.6° | 179.7° |
| C12 | C11 | N10 | H10 | 77.0° | 56.1° |
| C12 | C11 | H111 | H112 | 116.8° | 120.0° |
| C11 | C12 | C13 | H13 | 0.7° | 0.0° |
| C11 | C12 | C22 | H22 | 1.4° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C13 | C12 | C22 | C21 | 0.8° | 0.5° |
| C13 | C12 | C11 | H111 | 89.8° | 30.0° |
| C13 | C12 | C11 | H112 | 152.2° | 150.0° |
| C13 | C12 | C22 | H22 | 179.2° | 179.7° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C22 | C12 | C13 | C14 | 0.0° | 0.2° |
| C12 | C22 | C21 | C15 | 1.6° | 0.5° |
| C12 | C22 | C21 | N20 | 179.0° | 179.7° |
| C12 | C22 | C21 | H22 | 180.0° | 179.7° |
| C22 | C12 | C11 | H111 | 89.6° | 149.7° |
| C22 | C12 | C11 | H112 | 28.4° | 29.7° |
| C22 | C12 | C13 | H13 | 180.0° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 179.7° | 180.0° |
| C13 | C14 | C15 | C21 | 0.5° | 0.1° |
| C14 | C15 | C16 | C21 | 179.1° | 180.0° |
| C14 | C15 | C16 | C17 | 180.0° | 180.0° |
| C14 | C15 | C21 | N20 | 179.2° | 180.0° |
| C14 | C15 | C21 | C22 | 1.4° | 0.2° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C15 | C16 | H16 | 0.0° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.6° | 0.0° |
| C16 | C15 | C21 | N20 | 0.0° | 0.0° |
| C16 | C15 | C21 | C22 | 179.4° | 179.7° |
| C16 | C15 | C14 | H14 | 0.3° | 0.1° |
| C15 | C16 | C17 | H17 | 179.4° | 179.9° |
| C21 | C15 | C16 | C17 | 0.9° | 0.0° |
| C15 | C21 | N20 | C18 | 1.1° | 0.1° |
| C15 | C21 | N20 | C22 | 179.5° | 179.7° |
| C15 | C21 | C22 | H22 | 178.4° | 179.8° |
| C21 | C15 | C14 | H14 | 179.4° | 180.0° |
| C21 | C15 | C16 | H16 | 179.1° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | N19 | 179.7° | 180.0° |
| C16 | C17 | C18 | N20 | 0.4° | 0.1° |
| C17 | C18 | N19 | N20 | 179.3° | 179.9° |
| C17 | C18 | N20 | C21 | 1.3° | 0.1° |
| C18 | C17 | C16 | H16 | 179.3° | 180.0° |
| C17 | C18 | N19 | H191 | 179.3° | 0.0° |
| C17 | C18 | N19 | H192 | 60.7° | 180.0° |
| N19 | C18 | N20 | C21 | 179.4° | 180.0° |
| N19 | C18 | C17 | H17 | 0.3° | 0.1° |
| C18 | N19 | H191 | H192 | 120.0° | 180.0° |
| C18 | N20 | C21 | C22 | 178.4° | 179.8° |
| N20 | C18 | C17 | H17 | 179.6° | 180.0° |
| N20 | C18 | N19 | H191 | 0.0° | 180.0° |
| N20 | C18 | N19 | H192 | 120.0° | 0.0° |
| N20 | C21 | C22 | H22 | 1.0° | 0.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H031 | C03 | H032 | H033 | 120.0° | 119.9° |
| H05 | C05 | C06 | H06 | 0.6° | 0.0° |
| H06 | C06 | C07 | H07 | 0.3° | 0.1° |
| H091 | C09 | N10 | H10 | 145.8° | 176.0° |
| H092 | C09 | N10 | H10 | 93.9° | 63.9° |
| H10 | N10 | C11 | H111 | 162.0° | 176.1° |
| H10 | N10 | C11 | H112 | 44.0° | 63.9° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
| H16 | C16 | C17 | H17 | 0.6° | 0.0° |
