FKZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 115.5° | 109.4° |
| C5 | C4 | C3 | 115.1° | 109.4° |
| C5 | C4 | H41 | 108.0° | 109.5° |
| C5 | C4 | H42 | 108.1° | 109.5° |
| C4 | C5 | H52 | 107.9° | 109.4° |
| C4 | C5 | H51 | 107.9° | 109.5° |
| C5 | C6 | C7 | 112.3° | 109.4° |
| C6 | C5 | H52 | 107.9° | 109.5° |
| C6 | C5 | H51 | 108.0° | 109.5° |
| C5 | C6 | H62 | 108.8° | 109.5° |
| C5 | C6 | H61 | 108.7° | 109.5° |
| C4 | C3 | C2 | 115.2° | 109.4° |
| C4 | C3 | H31 | 108.0° | 109.4° |
| C4 | C3 | H32 | 108.0° | 109.5° |
| C3 | C4 | H41 | 108.1° | 109.4° |
| C3 | C4 | H42 | 108.0° | 109.5° |
| C6 | C7 | C8 | 113.7° | 109.5° |
| C7 | C6 | H62 | 108.7° | 109.5° |
| C7 | C6 | H61 | 108.8° | 109.4° |
| C6 | C7 | H72 | 108.4° | 109.5° |
| C6 | C7 | H71 | 108.4° | 109.5° |
| C8 | C7 | H72 | 108.4° | 109.5° |
| C8 | C7 | H71 | 108.4° | 109.5° |
| C7 | C8 | H81 | 109.5° | 109.5° |
| C7 | C8 | H83 | 109.5° | 109.5° |
| C7 | C8 | H82 | 109.5° | 109.4° |
| N | C1 | C2 | 112.9° | 109.4° |
| N | C1 | H12 | 108.6° | 109.5° |
| N | C1 | H11 | 108.6° | 109.4° |
| C1 | N | H | 109.5° | 111.0° |
| C1 | N | H1 | 109.5° | 111.0° |
| C1 | C2 | C3 | 114.6° | 109.4° |
| C2 | C1 | H12 | 108.6° | 109.5° |
| C2 | C1 | H11 | 108.6° | 109.5° |
| C1 | C2 | H22 | 108.2° | 109.5° |
| C1 | C2 | H21 | 108.2° | 109.5° |
| C3 | C2 | H22 | 108.1° | 109.4° |
| C3 | C2 | H21 | 108.2° | 109.5° |
| C2 | C3 | H31 | 108.0° | 109.5° |
| C2 | C3 | H32 | 108.0° | 109.5° |
| H12 | C1 | H11 | 109.5° | 109.5° |
| H22 | C2 | H21 | 109.5° | 109.5° |
| H31 | C3 | H32 | 109.5° | 109.5° |
| H41 | C4 | H42 | 109.5° | 109.5° |
| H52 | C5 | H51 | 109.5° | 109.5° |
| H62 | C6 | H61 | 109.5° | 109.5° |
| H72 | C7 | H71 | 109.5° | 109.5° |
| H81 | C8 | H83 | 109.5° | 109.5° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| H83 | C8 | H82 | 109.5° | 109.5° |
| H | N | H1 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H52 | 120.9° | 120.0° |
| C4 | C5 | C6 | H51 | 120.9° | 120.0° |
| C5 | C4 | C3 | H41 | 120.8° | 119.9° |
| C5 | C4 | C3 | H42 | 120.8° | 120.0° |
| C4 | C5 | C6 | C7 | 54.3° | 180.0° |
| C5 | C4 | C3 | C2 | 53.6° | 180.0° |
| C5 | C4 | C3 | H31 | 174.4° | 60.0° |
| C5 | C4 | C3 | H32 | 67.2° | 60.0° |
| C5 | C4 | H41 | H42 | 117.5° | 120.1° |
| C4 | C5 | H52 | H51 | 117.3° | 120.0° |
| C4 | C5 | C6 | H62 | 174.7° | 60.0° |
| C4 | C5 | C6 | H61 | 66.1° | 60.0° |
| C6 | C5 | C4 | C3 | 62.2° | 180.0° |
| C5 | C6 | C7 | H62 | 120.4° | 120.0° |
| C5 | C6 | C7 | H61 | 120.4° | 120.0° |
| C5 | C6 | C7 | C8 | 163.5° | 180.0° |
| C6 | C5 | C4 | H41 | 177.0° | 60.0° |
| C6 | C5 | C4 | H42 | 58.6° | 60.0° |
| C6 | C5 | H52 | H51 | 117.3° | 120.1° |
| C5 | C6 | H62 | H61 | 118.7° | 120.1° |
| C5 | C6 | C7 | H72 | 75.9° | 60.0° |
| C5 | C6 | C7 | H71 | 42.8° | 60.0° |
| C4 | C3 | C2 | C1 | 56.7° | 180.0° |
| C4 | C3 | C2 | H31 | 120.8° | 119.9° |
| C4 | C3 | C2 | H32 | 120.8° | 120.0° |
| C4 | C3 | C2 | H22 | 64.0° | 60.0° |
| C4 | C3 | C2 | H21 | 177.5° | 59.9° |
| C4 | C3 | H31 | H32 | 117.4° | 120.0° |
| C3 | C4 | H41 | H42 | 117.4° | 120.0° |
| C3 | C4 | C5 | H52 | 176.9° | 60.0° |
| C3 | C4 | C5 | H51 | 58.7° | 59.9° |
| C6 | C7 | C8 | H72 | 120.6° | 120.0° |
| C6 | C7 | C8 | H71 | 120.7° | 120.0° |
| C7 | C6 | C5 | H52 | 66.5° | 60.0° |
| C7 | C6 | C5 | H51 | 175.2° | 60.1° |
| C7 | C6 | H62 | H61 | 118.7° | 119.9° |
| C6 | C7 | H72 | H71 | 118.1° | 120.0° |
| C6 | C7 | C8 | H81 | 180.0° | 60.0° |
| C6 | C7 | C8 | H83 | 60.0° | 60.0° |
| C6 | C7 | C8 | H82 | 60.0° | 180.0° |
| C8 | C7 | C6 | H62 | 43.1° | 60.0° |
| C8 | C7 | C6 | H61 | 76.1° | 60.0° |
| C8 | C7 | H72 | H71 | 118.1° | 120.0° |
| C7 | C8 | H81 | H83 | 120.0° | 120.0° |
| C7 | C8 | H81 | H82 | 120.0° | 120.0° |
| C7 | C8 | H83 | H82 | 120.0° | 120.0° |
| N | C1 | C2 | H12 | 120.5° | 120.0° |
| N | C1 | C2 | H11 | 120.5° | 119.9° |
| N | C1 | C2 | C3 | 74.0° | 180.0° |
| N | C1 | H12 | H11 | 118.4° | 119.9° |
| N | C1 | C2 | H22 | 165.3° | 60.1° |
| N | C1 | C2 | H21 | 46.8° | 60.0° |
| C1 | N | H | H1 | 120.0° | 123.9° |
| C1 | C2 | C3 | H22 | 120.8° | 120.0° |
| C1 | C2 | C3 | H21 | 120.8° | 120.1° |
| C2 | C1 | H12 | H11 | 118.4° | 120.1° |
| C1 | C2 | H22 | H21 | 117.6° | 120.1° |
| C1 | C2 | C3 | H31 | 64.1° | 60.1° |
| C1 | C2 | C3 | H32 | 177.6° | 60.0° |
| C2 | C1 | N | H | 180.0° | 56.1° |
| C2 | C1 | N | H1 | 60.0° | 180.0° |
| C3 | C2 | C1 | H12 | 46.5° | 60.0° |
| C3 | C2 | C1 | H11 | 165.5° | 60.1° |
| C3 | C2 | H22 | H21 | 117.7° | 120.0° |
| C2 | C3 | H31 | H32 | 117.4° | 120.0° |
| C2 | C3 | C4 | H41 | 67.2° | 60.1° |
| C2 | C3 | C4 | H42 | 174.4° | 60.0° |
| H12 | C1 | C2 | H22 | 74.2° | 59.9° |
| H12 | C1 | C2 | H21 | 167.3° | 180.0° |
| H12 | C1 | N | H | 59.5° | 64.0° |
| H12 | C1 | N | H1 | 60.5° | 60.0° |
| H11 | C1 | C2 | H22 | 44.8° | 180.0° |
| H11 | C1 | C2 | H21 | 73.7° | 59.9° |
| H11 | C1 | N | H | 59.4° | 176.1° |
| H11 | C1 | N | H1 | 179.5° | 60.0° |
| H22 | C2 | C3 | H31 | 175.2° | 180.0° |
| H22 | C2 | C3 | H32 | 56.8° | 60.0° |
| H21 | C2 | C3 | H31 | 56.7° | 60.0° |
| H21 | C2 | C3 | H32 | 61.7° | 180.0° |
| H31 | C3 | C4 | H41 | 53.6° | 180.0° |
| H31 | C3 | C4 | H42 | 64.8° | 60.0° |
| H32 | C3 | C4 | H41 | 172.0° | 60.0° |
| H32 | C3 | C4 | H42 | 53.6° | 180.0° |
| H41 | C4 | C5 | H52 | 56.1° | 179.9° |
| H41 | C4 | C5 | H51 | 62.1° | 60.0° |
| H42 | C4 | C5 | H52 | 62.3° | 60.0° |
| H42 | C4 | C5 | H51 | 179.5° | 180.0° |
| H52 | C5 | C6 | H62 | 53.9° | NaN° |
| H52 | C5 | C6 | H61 | 173.1° | 59.9° |
| H51 | C5 | C6 | H62 | 64.4° | 59.9° |
| H51 | C5 | C6 | H61 | 54.8° | 180.0° |
| H62 | C6 | C7 | H72 | 163.7° | 180.0° |
| H62 | C6 | C7 | H71 | 77.6° | 60.0° |
| H61 | C6 | C7 | H72 | 44.5° | 60.0° |
| H61 | C6 | C7 | H71 | 163.2° | 180.0° |
| H72 | C7 | C8 | H81 | 59.4° | 180.0° |
| H72 | C7 | C8 | H83 | 179.4° | 60.0° |
| H72 | C7 | C8 | H82 | 60.6° | 60.0° |
| H71 | C7 | C8 | H81 | 59.3° | 60.0° |
| H71 | C7 | C8 | H83 | 60.7° | 180.0° |
| H71 | C7 | C8 | H82 | 179.3° | 60.0° |
| H81 | C8 | H83 | H82 | 120.0° | 120.0° |
