SPE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| N1 | HN11 | sing | 1.01Å | 1.02Å | |
| N1 | HN12 | sing | 1.01Å | 1.02Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | N5 | sing | 1.47Å | 1.45Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| N5 | C6 | sing | 1.47Å | 1.46Å | |
| N5 | HN5 | sing | 1.01Å | 1.02Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | N9 | sing | 1.47Å | 1.46Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| N9 | C10 | sing | 1.47Å | 1.45Å | |
| N9 | HN9 | sing | 1.01Å | 1.02Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | N13 | sing | 1.47Å | 1.45Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| N13 | HN31 | sing | 1.01Å | 1.02Å | |
| N13 | HN32 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN11 | 110.5° | 106.7° |
| C2 | N1 | HN12 | 111.8° | 106.8° |
| N1 | C2 | C3 | 110.6° | 109.6° |
| N1 | C2 | H21 | 111.8° | 109.5° |
| N1 | C2 | H22 | 111.8° | 109.5° |
| HN11 | N1 | HN12 | 111.9° | 106.7° |
| C3 | C2 | H21 | 111.7° | 109.4° |
| C3 | C2 | H22 | 111.8° | 109.4° |
| C2 | C3 | C4 | 113.8° | 109.6° |
| C2 | C3 | H31 | 110.6° | 109.5° |
| C2 | C3 | H32 | 110.6° | 109.5° |
| H21 | C2 | H22 | 98.6° | 109.4° |
| C4 | C3 | H31 | 110.6° | 109.4° |
| C4 | C3 | H32 | 110.6° | 109.4° |
| C3 | C4 | N5 | 110.9° | 109.5° |
| C3 | C4 | H41 | 111.7° | 109.4° |
| C3 | C4 | H42 | 111.7° | 109.4° |
| H31 | C3 | H32 | 99.7° | 109.4° |
| N5 | C4 | H41 | 111.7° | 109.5° |
| N5 | C4 | H42 | 111.7° | 109.5° |
| C4 | N5 | C6 | 109.0° | 106.7° |
| C4 | N5 | HN5 | 112.4° | 106.7° |
| H41 | C4 | H42 | 98.7° | 109.4° |
| C6 | N5 | HN5 | 112.4° | 106.7° |
| N5 | C6 | C7 | 111.5° | 109.5° |
| N5 | C6 | H61 | 111.5° | 109.5° |
| N5 | C6 | H62 | 111.5° | 109.5° |
| C7 | C6 | H61 | 111.4° | 109.5° |
| C7 | C6 | H62 | 111.4° | 109.4° |
| C6 | C7 | C8 | 112.8° | 109.5° |
| C6 | C7 | H71 | 111.0° | 109.5° |
| C6 | C7 | H72 | 111.0° | 109.5° |
| H61 | C6 | H62 | 98.9° | 109.5° |
| C8 | C7 | H71 | 110.9° | 109.6° |
| C8 | C7 | H72 | 111.0° | 109.4° |
| C7 | C8 | N9 | 107.0° | 109.5° |
| C7 | C8 | H81 | 113.1° | 109.5° |
| C7 | C8 | H82 | 113.1° | 109.4° |
| H71 | C7 | H72 | 99.4° | 109.5° |
| N9 | C8 | H81 | 113.1° | 109.5° |
| N9 | C8 | H82 | 113.1° | 109.4° |
| C8 | N9 | C10 | 112.4° | 106.8° |
| C8 | N9 | HN9 | 111.1° | 106.8° |
| H81 | C8 | H82 | 97.3° | 109.4° |
| C10 | N9 | HN9 | 111.1° | 106.7° |
| N9 | C10 | C11 | 110.2° | 109.5° |
| N9 | C10 | H101 | 112.0° | 109.5° |
| N9 | C10 | H102 | 111.9° | 109.5° |
| C11 | C10 | H101 | 111.9° | 109.4° |
| C11 | C10 | H102 | 111.9° | 109.4° |
| C10 | C11 | C12 | 112.4° | 109.5° |
| C10 | C11 | H111 | 111.1° | 109.4° |
| C10 | C11 | H112 | 111.2° | 109.4° |
| H101 | C10 | H102 | 98.5° | 109.4° |
| C12 | C11 | H111 | 111.1° | 109.5° |
| C12 | C11 | H112 | 111.1° | 109.5° |
| C11 | C12 | N13 | 115.5° | 109.5° |
| C11 | C12 | H121 | 110.1° | 109.4° |
| C11 | C12 | H122 | 110.0° | 109.5° |
| H111 | C11 | H112 | 99.2° | 109.5° |
| N13 | C12 | H121 | 110.0° | 109.5° |
| N13 | C12 | H122 | 110.0° | 109.5° |
| C12 | N13 | HN31 | 115.4° | 106.7° |
| C12 | N13 | HN32 | 110.0° | 106.7° |
| H121 | C12 | H122 | 100.2° | 109.4° |
| HN31 | N13 | HN32 | 110.0° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN11 | HN12 | 125.3° | 113.9° |
| N1 | C2 | C3 | H21 | 125.3° | 120.0° |
| N1 | C2 | C3 | H22 | 125.3° | 120.1° |
| N1 | C2 | H21 | H22 | 117.7° | 120.0° |
| N1 | C2 | C3 | C4 | 176.7° | 179.9° |
| N1 | C2 | C3 | H31 | 58.0° | 60.0° |
| N1 | C2 | C3 | H32 | 51.5° | 59.9° |
| HN11 | N1 | C2 | C3 | 179.9° | 66.2° |
| HN11 | N1 | C2 | H21 | 54.7° | 53.8° |
| HN11 | N1 | C2 | H22 | 54.8° | 173.8° |
| HN12 | N1 | C2 | C3 | 54.7° | 180.0° |
| HN12 | N1 | C2 | H21 | 179.9° | 60.0° |
| HN12 | N1 | C2 | H22 | 70.6° | 59.9° |
| C3 | C2 | H21 | H22 | 117.7° | 119.9° |
| C2 | C3 | C4 | H31 | 125.3° | 120.1° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 116.5° | 120.0° |
| C2 | C3 | C4 | N5 | 178.9° | 180.0° |
| C2 | C3 | C4 | H41 | 55.9° | 59.9° |
| C2 | C3 | C4 | H42 | 53.6° | 60.0° |
| H21 | C2 | C3 | C4 | 51.5° | 59.9° |
| H21 | C2 | C3 | H31 | 176.8° | 180.0° |
| H21 | C2 | C3 | H32 | 73.7° | 60.1° |
| H22 | C2 | C3 | C4 | 58.0° | 60.0° |
| H22 | C2 | C3 | H31 | 67.3° | 60.1° |
| H22 | C2 | C3 | H32 | 176.8° | 180.0° |
| C4 | C3 | H31 | H32 | 116.4° | 119.9° |
| C3 | C4 | N5 | H41 | 125.3° | 120.0° |
| C3 | C4 | N5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 117.6° | 119.9° |
| C3 | C4 | N5 | C6 | 137.0° | 180.0° |
| C3 | C4 | N5 | HN5 | 11.7° | 66.2° |
| H31 | C3 | C4 | N5 | 53.6° | 59.9° |
| H31 | C3 | C4 | H41 | 178.8° | 180.0° |
| H31 | C3 | C4 | H42 | 71.7° | 60.1° |
| H32 | C3 | C4 | N5 | 55.9° | 60.0° |
| H32 | C3 | C4 | H41 | 69.4° | 60.1° |
| H32 | C3 | C4 | H42 | 178.9° | 180.0° |
| N5 | C4 | H41 | H42 | 117.6° | 120.0° |
| C4 | N5 | C6 | HN5 | 125.2° | 113.8° |
| C4 | N5 | C6 | C7 | 166.2° | 180.0° |
| C4 | N5 | C6 | H61 | 41.0° | 60.0° |
| C4 | N5 | C6 | H62 | 68.5° | 60.0° |
| H41 | C4 | N5 | C6 | 11.7° | 60.0° |
| H41 | C4 | N5 | HN5 | 113.6° | 173.8° |
| H42 | C4 | N5 | C6 | 97.8° | 60.0° |
| H42 | C4 | N5 | HN5 | 137.0° | 53.8° |
| N5 | C6 | C7 | H61 | 125.3° | 120.0° |
| N5 | C6 | C7 | H62 | 125.3° | 120.0° |
| N5 | C6 | H61 | H62 | 117.4° | 120.0° |
| N5 | C6 | C7 | C8 | 151.5° | 179.9° |
| N5 | C6 | C7 | H71 | 83.3° | 59.9° |
| N5 | C6 | C7 | H72 | 26.2° | 60.1° |
| HN5 | N5 | C6 | C7 | 41.0° | 66.2° |
| HN5 | N5 | C6 | H61 | 84.2° | 173.8° |
| HN5 | N5 | C6 | H62 | 166.2° | 53.8° |
| C7 | C6 | H61 | H62 | 117.3° | 120.0° |
| C6 | C7 | C8 | H71 | 125.3° | 120.1° |
| C6 | C7 | C8 | H72 | 125.3° | 119.9° |
| C6 | C7 | H71 | H72 | 116.9° | 120.0° |
| C6 | C7 | C8 | N9 | 132.3° | 180.0° |
| C6 | C7 | C8 | H81 | 7.1° | 59.9° |
| C6 | C7 | C8 | H82 | 102.4° | 60.1° |
| H61 | C6 | C7 | C8 | 26.2° | 59.9° |
| H61 | C6 | C7 | H71 | 151.4° | 179.9° |
| H61 | C6 | C7 | H72 | 99.1° | 59.9° |
| H62 | C6 | C7 | C8 | 83.3° | 60.1° |
| H62 | C6 | C7 | H71 | 42.0° | 60.0° |
| H62 | C6 | C7 | H72 | 151.5° | 179.9° |
| C8 | C7 | H71 | H72 | 116.8° | 119.9° |
| C7 | C8 | N9 | H81 | 125.3° | 120.1° |
| C7 | C8 | N9 | H82 | 125.3° | 119.9° |
| C7 | C8 | H81 | H82 | 119.0° | 119.9° |
| C7 | C8 | N9 | C10 | 179.3° | 179.9° |
| C7 | C8 | N9 | HN9 | 54.1° | 66.1° |
| H71 | C7 | C8 | N9 | 102.4° | 59.9° |
| H71 | C7 | C8 | H81 | 132.3° | 179.9° |
| H71 | C7 | C8 | H82 | 22.9° | 60.0° |
| H72 | C7 | C8 | N9 | 7.1° | 60.1° |
| H72 | C7 | C8 | H81 | 118.2° | 60.1° |
| H72 | C7 | C8 | H82 | 132.3° | 180.0° |
| N9 | C8 | H81 | H82 | 119.0° | 119.9° |
| C8 | N9 | C10 | HN9 | 125.2° | 113.9° |
| C8 | N9 | C10 | C11 | 171.2° | 180.0° |
| C8 | N9 | C10 | H101 | 63.5° | 60.0° |
| C8 | N9 | C10 | H102 | 45.9° | 60.0° |
| H81 | C8 | N9 | C10 | 54.0° | 59.9° |
| H81 | C8 | N9 | HN9 | 71.2° | 173.7° |
| H82 | C8 | N9 | C10 | 55.4° | 60.0° |
| H82 | C8 | N9 | HN9 | 179.4° | 53.8° |
| N9 | C10 | C11 | H101 | 125.3° | 120.0° |
| N9 | C10 | C11 | H102 | 125.3° | 120.1° |
| N9 | C10 | H101 | H102 | 117.9° | 120.0° |
| N9 | C10 | C11 | C12 | 155.6° | 180.0° |
| N9 | C10 | C11 | H111 | 30.4° | 60.0° |
| N9 | C10 | C11 | H112 | 79.1° | 60.0° |
| HN9 | N9 | C10 | C11 | 63.5° | 66.2° |
| HN9 | N9 | C10 | H101 | 61.7° | 173.8° |
| HN9 | N9 | C10 | H102 | 171.2° | 53.8° |
| C11 | C10 | H101 | H102 | 117.8° | 119.9° |
| C10 | C11 | C12 | H111 | 125.2° | 120.0° |
| C10 | C11 | C12 | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H112 | 117.1° | 119.9° |
| C10 | C11 | C12 | N13 | 175.4° | 180.0° |
| C10 | C11 | C12 | H121 | 50.1° | 60.0° |
| C10 | C11 | C12 | H122 | 59.3° | 59.9° |
| H101 | C10 | C11 | C12 | 79.1° | 60.0° |
| H101 | C10 | C11 | H111 | 155.7° | 180.0° |
| H101 | C10 | C11 | H112 | 46.2° | 60.0° |
| H102 | C10 | C11 | C12 | 30.3° | 59.9° |
| H102 | C10 | C11 | H111 | 94.9° | 60.1° |
| H102 | C10 | C11 | H112 | 155.6° | 179.9° |
| C12 | C11 | H111 | H112 | 117.0° | 120.0° |
| C11 | C12 | N13 | H121 | 125.3° | 120.0° |
| C11 | C12 | N13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 115.8° | 119.9° |
| C11 | C12 | N13 | HN31 | 180.0° | 179.9° |
| C11 | C12 | N13 | HN32 | 54.8° | 66.2° |
| H111 | C11 | C12 | N13 | 59.3° | 60.0° |
| H111 | C11 | C12 | H121 | 175.4° | 180.0° |
| H111 | C11 | C12 | H122 | 65.9° | 60.1° |
| H112 | C11 | C12 | N13 | 50.1° | 60.0° |
| H112 | C11 | C12 | H121 | 75.1° | 60.0° |
| H112 | C11 | C12 | H122 | 175.4° | 179.9° |
| N13 | C12 | H121 | H122 | 115.8° | 120.0° |
| C12 | N13 | HN31 | HN32 | 125.2° | 113.9° |
| H121 | C12 | N13 | HN31 | 54.7° | 60.0° |
| H121 | C12 | N13 | HN32 | 70.5° | 173.8° |
| H122 | C12 | N13 | HN31 | 54.7° | 60.0° |
| H122 | C12 | N13 | HN32 | 180.0° | 53.9° |
