PAW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.44Å | 1.43Å | |
| N1 | HN11 | sing | 1.01Å | 1.00Å | |
| N1 | HN12 | sing | 1.01Å | 1.00Å | |
| C2 | C3 | sing | 1.52Å | 1.41Å | |
| C2 | H21 | sing | 1.10Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | N4 | sing | 1.44Å | 1.47Å | |
| C3 | H31 | sing | 1.10Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C5 | N4 | sing | 1.46Å | 1.44Å | |
| C5 | C6 | sing | 1.52Å | 1.45Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.10Å | 1.10Å | |
| C6 | N7 | sing | 1.44Å | 1.46Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| N4 | HN4 | sing | 1.03Å | 1.00Å | |
| N7 | C8 | sing | 1.46Å | 1.42Å | |
| N7 | HN7 | sing | 1.03Å | 1.00Å | |
| C8 | C9 | sing | 1.52Å | 1.44Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | N10 | sing | 1.44Å | 1.44Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N10 | C11 | sing | 1.46Å | 1.51Å | |
| N10 | HN10 | sing | 1.03Å | 1.00Å | |
| C11 | C12 | sing | 1.52Å | 1.48Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C12 | N13 | sing | 1.44Å | 1.48Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N13 | H131 | sing | 1.01Å | 1.00Å | |
| N13 | H132 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN11 | 109.5° | 119.2° |
| C2 | N1 | HN12 | 109.5° | 119.2° |
| N1 | C2 | C3 | 120.5° | 112.2° |
| N1 | C2 | H21 | 106.0° | 107.4° |
| N1 | C2 | H22 | 103.4° | 107.1° |
| HN11 | N1 | HN12 | 109.5° | 120.3° |
| C3 | C2 | H21 | 105.9° | 111.3° |
| C3 | C2 | H22 | 103.4° | 110.1° |
| C2 | C3 | N4 | 115.4° | 112.0° |
| C2 | C3 | H31 | 107.5° | 110.2° |
| C2 | C3 | H32 | 106.2° | 111.4° |
| H21 | C2 | H22 | 118.6° | 108.6° |
| N4 | C3 | H31 | 107.5° | 107.1° |
| N4 | C3 | H32 | 106.2° | 107.5° |
| C3 | N4 | C5 | 125.0° | 111.6° |
| C3 | N4 | HN4 | 104.6° | 110.2° |
| H31 | C3 | H32 | 114.2° | 108.5° |
| N4 | C5 | C6 | 123.3° | 112.2° |
| N4 | C5 | H51 | 105.1° | 107.4° |
| N4 | C5 | H52 | 101.8° | 107.0° |
| C5 | N4 | HN4 | 104.6° | 108.3° |
| C6 | C5 | H51 | 105.1° | 111.4° |
| C6 | C5 | H52 | 101.8° | 110.1° |
| C5 | C6 | N7 | 127.4° | 112.0° |
| C5 | C6 | H61 | 103.9° | 110.3° |
| C5 | C6 | H62 | 99.7° | 111.4° |
| H51 | C5 | H52 | 121.1° | 108.6° |
| N7 | C6 | H61 | 103.9° | 107.1° |
| N7 | C6 | H62 | 99.7° | 107.5° |
| C6 | N7 | C8 | 118.9° | 111.6° |
| C6 | N7 | HN7 | 106.5° | 110.2° |
| H61 | C6 | H62 | 124.9° | 108.5° |
| C8 | N7 | HN7 | 106.4° | 108.3° |
| N7 | C8 | C9 | 113.5° | 112.0° |
| N7 | C8 | H81 | 108.2° | 107.1° |
| N7 | C8 | H82 | 107.2° | 107.5° |
| C9 | C8 | H81 | 108.1° | 110.3° |
| C9 | C8 | H82 | 107.2° | 111.4° |
| C8 | C9 | N10 | 124.9° | 112.2° |
| C8 | C9 | H91 | 104.6° | 111.4° |
| C8 | C9 | H92 | 101.0° | 110.0° |
| H81 | C8 | H82 | 112.7° | 108.5° |
| N10 | C9 | H91 | 104.6° | 107.4° |
| N10 | C9 | H92 | 101.0° | 107.0° |
| C9 | N10 | C11 | 108.9° | 111.6° |
| C9 | N10 | HN10 | 109.7° | 110.2° |
| H91 | C9 | H92 | 122.5° | 108.6° |
| C11 | N10 | HN10 | 109.7° | 108.4° |
| N10 | C11 | C12 | 119.2° | 112.0° |
| N10 | C11 | H111 | 106.3° | 107.1° |
| N10 | C11 | H112 | 104.1° | 107.5° |
| C12 | C11 | H111 | 106.3° | 110.3° |
| C12 | C11 | H112 | 104.0° | 111.4° |
| C11 | C12 | N13 | 116.7° | 112.2° |
| C11 | C12 | H121 | 107.1° | 111.4° |
| C11 | C12 | H122 | 105.5° | 110.1° |
| H111 | C11 | H112 | 117.5° | 108.5° |
| N13 | C12 | H121 | 107.1° | 107.3° |
| N13 | C12 | H122 | 105.5° | 107.0° |
| C12 | N13 | H131 | 109.5° | 119.2° |
| C12 | N13 | H132 | 109.5° | 119.2° |
| H121 | C12 | H122 | 115.3° | 108.6° |
| H131 | N13 | H132 | 109.4° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN11 | HN12 | 120.1° | 166.4° |
| N1 | C2 | C3 | H21 | 120.0° | 120.4° |
| N1 | C2 | C3 | H22 | 114.6° | 119.2° |
| N1 | C2 | H21 | H22 | 115.4° | 115.5° |
| N1 | C2 | C3 | N4 | 118.8° | 179.1° |
| N1 | C2 | C3 | H31 | 121.2° | 60.0° |
| N1 | C2 | C3 | H32 | 1.4° | 60.5° |
| HN11 | N1 | C2 | C3 | 158.9° | 124.9° |
| HN11 | N1 | C2 | H21 | 81.1° | 112.5° |
| HN11 | N1 | C2 | H22 | 44.3° | 4.0° |
| HN12 | N1 | C2 | C3 | 81.1° | 41.7° |
| HN12 | N1 | C2 | H21 | 38.9° | 81.0° |
| HN12 | N1 | C2 | H22 | 164.3° | 162.6° |
| C3 | C2 | H21 | H22 | 115.4° | 121.3° |
| C2 | C3 | N4 | H31 | 120.0° | 120.9° |
| C2 | C3 | N4 | H32 | 117.4° | 122.7° |
| C2 | C3 | H31 | H32 | 117.6° | 122.2° |
| C2 | C3 | N4 | C5 | 160.3° | 179.5° |
| C2 | C3 | N4 | HN4 | 79.8° | 60.1° |
| H21 | C2 | C3 | N4 | 1.2° | 60.5° |
| H21 | C2 | C3 | H31 | 118.8° | 179.6° |
| H21 | C2 | C3 | H32 | 118.6° | 59.9° |
| H22 | C2 | C3 | N4 | 126.6° | 59.9° |
| H22 | C2 | C3 | H31 | 6.6° | 59.1° |
| H22 | C2 | C3 | H32 | 116.0° | 179.6° |
| N4 | C3 | H31 | H32 | 117.6° | 115.7° |
| C3 | N4 | C5 | HN4 | 120.0° | 121.5° |
| C3 | N4 | C5 | C6 | 120.7° | 177.3° |
| C3 | N4 | C5 | H51 | 119.3° | 60.0° |
| C3 | N4 | C5 | H52 | 7.8° | 56.4° |
| H31 | C3 | N4 | C5 | 40.3° | 58.6° |
| H31 | C3 | N4 | HN4 | 160.3° | 179.0° |
| H32 | C3 | N4 | C5 | 82.4° | 57.8° |
| H32 | C3 | N4 | HN4 | 37.6° | 62.6° |
| N4 | C5 | C6 | H51 | 120.0° | 120.4° |
| N4 | C5 | C6 | H52 | 112.9° | 119.0° |
| N4 | C5 | H51 | H52 | 114.3° | 115.4° |
| N4 | C5 | C6 | N7 | 123.4° | 179.1° |
| N4 | C5 | C6 | H61 | 3.4° | 60.0° |
| N4 | C5 | C6 | H62 | 126.4° | 60.5° |
| C6 | C5 | H51 | H52 | 114.2° | 121.4° |
| C5 | C6 | N7 | H61 | 120.0° | 120.9° |
| C5 | C6 | N7 | H62 | 110.2° | 122.6° |
| C5 | C6 | H61 | H62 | 112.5° | 122.2° |
| C6 | C5 | N4 | HN4 | 0.7° | 55.8° |
| C5 | C6 | N7 | C8 | 45.9° | 179.6° |
| C5 | C6 | N7 | HN7 | 74.1° | 60.1° |
| H51 | C5 | C6 | N7 | 116.6° | 60.5° |
| H51 | C5 | C6 | H61 | 123.5° | 179.6° |
| H51 | C5 | C6 | H62 | 6.4° | 59.9° |
| H51 | C5 | N4 | HN4 | 120.7° | 178.5° |
| H52 | C5 | C6 | N7 | 10.6° | 60.1° |
| H52 | C5 | C6 | H61 | 109.4° | 59.0° |
| H52 | C5 | C6 | H62 | 120.7° | 179.5° |
| H52 | C5 | N4 | HN4 | 112.2° | 65.1° |
| N7 | C6 | H61 | H62 | 112.6° | 115.8° |
| C6 | N7 | C8 | HN7 | 120.0° | 121.4° |
| C6 | N7 | C8 | C9 | 94.3° | 178.5° |
| C6 | N7 | C8 | H81 | 145.7° | 60.5° |
| C6 | N7 | C8 | H82 | 24.0° | 55.9° |
| H61 | C6 | N7 | C8 | 165.9° | 58.7° |
| H61 | C6 | N7 | HN7 | 45.9° | 179.0° |
| H62 | C6 | N7 | C8 | 64.3° | 57.8° |
| H62 | C6 | N7 | HN7 | 175.7° | 62.6° |
| N7 | C8 | C9 | H81 | 120.0° | 119.2° |
| N7 | C8 | C9 | H82 | 118.2° | 120.4° |
| N7 | C8 | H81 | H82 | 118.4° | 115.7° |
| N7 | C8 | C9 | N10 | 161.5° | 179.1° |
| N7 | C8 | C9 | H91 | 78.5° | 60.4° |
| N7 | C8 | C9 | H92 | 49.6° | 60.1° |
| HN7 | N7 | C8 | C9 | 25.7° | 60.1° |
| HN7 | N7 | C8 | H81 | 94.2° | 60.9° |
| HN7 | N7 | C8 | H82 | 144.0° | 177.3° |
| C9 | C8 | H81 | H82 | 118.4° | 122.2° |
| C8 | C9 | N10 | H91 | 120.0° | 122.7° |
| C8 | C9 | N10 | H92 | 111.9° | 120.8° |
| C8 | C9 | H91 | H92 | 113.6° | 121.4° |
| C8 | C9 | N10 | C11 | 169.9° | 177.3° |
| C8 | C9 | N10 | HN10 | 49.9° | 56.8° |
| H81 | C8 | C9 | N10 | 78.5° | 60.0° |
| H81 | C8 | C9 | H91 | 41.5° | 179.6° |
| H81 | C8 | C9 | H92 | 169.6° | 59.1° |
| H82 | C8 | C9 | N10 | 43.3° | 60.5° |
| H82 | C8 | C9 | H91 | 163.3° | 59.9° |
| H82 | C8 | C9 | H92 | 68.6° | 179.5° |
| N10 | C9 | H91 | H92 | 113.7° | 115.4° |
| C9 | N10 | C11 | HN10 | 120.0° | 121.5° |
| C9 | N10 | C11 | C12 | 171.2° | 178.5° |
| C9 | N10 | C11 | H111 | 68.8° | 57.6° |
| C9 | N10 | C11 | H112 | 55.9° | 58.9° |
| H91 | C9 | N10 | C11 | 70.1° | 60.0° |
| H91 | C9 | N10 | HN10 | 169.9° | 179.6° |
| H92 | C9 | N10 | C11 | 58.0° | 56.5° |
| H92 | C9 | N10 | HN10 | 62.0° | 64.0° |
| N10 | C11 | C12 | H111 | 120.0° | 119.1° |
| N10 | C11 | C12 | H112 | 115.3° | 120.4° |
| N10 | C11 | H111 | H112 | 116.0° | 115.8° |
| N10 | C11 | C12 | N13 | 146.0° | 179.1° |
| N10 | C11 | C12 | H121 | 26.0° | 60.5° |
| N10 | C11 | C12 | H122 | 97.3° | 60.0° |
| HN10 | N10 | C11 | C12 | 51.2° | 60.0° |
| HN10 | N10 | C11 | H111 | 171.2° | 179.0° |
| HN10 | N10 | C11 | H112 | 64.1° | 62.6° |
| C12 | C11 | H111 | H112 | 115.9° | 122.2° |
| C11 | C12 | N13 | H121 | 120.0° | 122.7° |
| C11 | C12 | N13 | H122 | 116.7° | 120.8° |
| C11 | C12 | H121 | H122 | 117.1° | 121.4° |
| C11 | C12 | N13 | H131 | 78.7° | 167.7° |
| C11 | C12 | N13 | H132 | 161.3° | 1.1° |
| H111 | C11 | C12 | N13 | 26.0° | 60.0° |
| H111 | C11 | C12 | H121 | 94.0° | 179.6° |
| H111 | C11 | C12 | H122 | 142.7° | 59.1° |
| H112 | C11 | C12 | N13 | 98.7° | 60.5° |
| H112 | C11 | C12 | H121 | 141.3° | 59.9° |
| H112 | C11 | C12 | H122 | 18.0° | 179.6° |
| N13 | C12 | H121 | H122 | 117.0° | 115.4° |
| C12 | N13 | H131 | H132 | 120.0° | 166.5° |
| H121 | C12 | N13 | H131 | 41.2° | 69.5° |
| H121 | C12 | N13 | H132 | 78.7° | 123.9° |
| H122 | C12 | N13 | H131 | 164.6° | 46.9° |
| H122 | C12 | N13 | H132 | 44.6° | 119.7° |
