M1C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C11 | N10 | sing | 1.47Å | 1.46Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| N3 | C2 | sing | 1.47Å | 1.46Å | |
| N3 | HN31 | sing | 1.01Å | 1.02Å | |
| N3 | HN32 | sing | 1.01Å | 1.02Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C1 | C9 | sing | 1.53Å | 1.53Å | |
| C1 | O8 | sing | 1.43Å | 1.44Å | |
| C1 | O14 | sing | 1.43Å | 1.42Å | |
| C9 | N10 | sing | 1.47Å | 1.45Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| N10 | H10 | sing | 1.01Å | 1.02Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C11 | 60.1° | 60.1° |
| C12 | C13 | H131 | 135.0° | 117.5° |
| C12 | C13 | H132 | 134.9° | 117.4° |
| C13 | C12 | C11 | 60.2° | 60.0° |
| C13 | C12 | H121 | 134.9° | 117.5° |
| C13 | C12 | H122 | 134.9° | 117.5° |
| C11 | C13 | H131 | 134.9° | 117.6° |
| C11 | C13 | H132 | 134.9° | 117.4° |
| C13 | C11 | C12 | 59.7° | 60.0° |
| C13 | C11 | N10 | 111.3° | 117.6° |
| C13 | C11 | H11 | 135.2° | 117.5° |
| H131 | C13 | H132 | 70.6° | 115.6° |
| C11 | C12 | H121 | 134.9° | 117.5° |
| C11 | C12 | H122 | 134.9° | 117.5° |
| C12 | C11 | N10 | 110.3° | 117.5° |
| C12 | C11 | H11 | 136.0° | 117.5° |
| H121 | C12 | H122 | 70.7° | 115.6° |
| N10 | C11 | H11 | 100.3° | 115.5° |
| C11 | N10 | C9 | 115.8° | 106.8° |
| C11 | N10 | H10 | 109.9° | 106.7° |
| C2 | N3 | HN31 | 107.1° | 106.7° |
| C2 | N3 | HN32 | 113.2° | 106.8° |
| N3 | C2 | C1 | 107.0° | 109.5° |
| N3 | C2 | C4 | 111.1° | 109.5° |
| N3 | C2 | H2 | 110.9° | 109.5° |
| HN31 | N3 | HN32 | 113.1° | 106.7° |
| C1 | C2 | C4 | 112.0° | 109.5° |
| C1 | C2 | H2 | 110.0° | 109.5° |
| C2 | C1 | C9 | 113.5° | 109.5° |
| C2 | C1 | O8 | 109.5° | 109.5° |
| C2 | C1 | O14 | 108.9° | 109.5° |
| C4 | C2 | H2 | 105.9° | 109.4° |
| C2 | C4 | C5 | 113.0° | 109.5° |
| C2 | C4 | H41 | 110.9° | 109.5° |
| C2 | C4 | H42 | 110.9° | 109.5° |
| C9 | C1 | O8 | 110.9° | 109.4° |
| C9 | C1 | O14 | 105.9° | 109.5° |
| C1 | C9 | N10 | 113.7° | 109.6° |
| C1 | C9 | H91 | 110.6° | 109.5° |
| C1 | C9 | H92 | 110.6° | 109.4° |
| O8 | C1 | O14 | 108.0° | 109.5° |
| C1 | O8 | HO8 | 109.5° | 106.8° |
| C1 | O14 | H14 | 108.9° | 106.8° |
| N10 | C9 | H91 | 110.6° | 109.5° |
| N10 | C9 | H92 | 110.6° | 109.5° |
| C9 | N10 | H10 | 109.9° | 106.7° |
| H91 | C9 | H92 | 99.7° | 109.4° |
| C5 | C4 | H41 | 110.9° | 109.4° |
| C5 | C4 | H42 | 110.9° | 109.4° |
| C4 | C5 | C6 | 111.6° | 109.5° |
| C4 | C5 | H51 | 111.5° | 109.4° |
| C4 | C5 | H52 | 111.4° | 109.4° |
| H41 | C4 | H42 | 99.5° | 109.4° |
| C6 | C5 | H51 | 111.5° | 109.5° |
| C6 | C5 | H52 | 111.5° | 109.5° |
| C5 | C6 | C7 | 111.6° | 109.6° |
| C5 | C6 | H61 | 111.4° | 109.4° |
| C5 | C6 | H62 | 111.4° | 109.5° |
| H51 | C5 | H52 | 98.9° | 109.5° |
| C7 | C6 | H61 | 111.4° | 109.5° |
| C7 | C6 | H62 | 111.4° | 109.5° |
| C6 | C7 | H71 | 111.6° | 109.6° |
| C6 | C7 | H72 | 111.4° | 109.5° |
| C6 | C7 | H73 | 111.4° | 109.4° |
| H61 | C6 | H62 | 99.0° | 109.4° |
| H71 | C7 | H72 | 111.5° | 109.4° |
| H71 | C7 | H73 | 111.4° | 109.5° |
| H72 | C7 | H73 | 98.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C11 | H131 | 125.3° | 107.5° |
| C12 | C13 | C11 | H132 | 125.3° | 107.5° |
| C12 | C13 | H131 | H132 | 135.0° | 145.6° |
| C13 | C12 | C11 | H121 | 125.3° | 107.5° |
| C13 | C12 | C11 | H122 | 125.3° | 107.5° |
| C13 | C12 | H121 | H122 | 135.0° | 145.7° |
| C12 | C13 | C11 | N10 | 101.8° | 107.5° |
| C12 | C13 | C11 | H11 | 126.5° | 107.5° |
| C11 | C13 | H131 | H132 | 134.9° | 145.7° |
| C13 | C11 | N10 | H11 | 147.7° | 145.7° |
| C13 | C11 | N10 | C9 | 149.6° | 150.0° |
| C13 | C11 | N10 | H10 | 24.3° | 36.2° |
| H131 | C13 | C12 | H121 | 109.5° | 145.0° |
| H131 | C13 | C12 | H122 | 0.0° | 0.1° |
| H131 | C13 | C11 | N10 | 132.9° | 145.0° |
| H131 | C13 | C11 | H11 | 1.2° | 0.0° |
| H132 | C13 | C12 | H121 | 0.0° | 0.0° |
| H132 | C13 | C12 | H122 | 109.5° | 145.1° |
| H132 | C13 | C11 | N10 | 23.5° | 0.0° |
| H132 | C13 | C11 | H11 | 108.3° | 145.0° |
| C11 | C12 | H121 | H122 | 135.0° | 145.7° |
| C12 | C11 | N10 | H11 | 148.0° | 145.7° |
| C12 | C11 | N10 | C9 | 85.2° | 141.4° |
| C12 | C11 | N10 | H10 | 40.0° | 104.8° |
| H121 | C12 | C11 | N10 | 21.8° | 0.0° |
| H121 | C12 | C11 | H11 | 109.4° | 145.0° |
| H122 | C12 | C11 | N10 | 131.3° | 145.0° |
| H122 | C12 | C11 | H11 | 0.0° | 0.0° |
| C11 | N10 | C9 | C1 | 177.4° | 180.0° |
| C11 | N10 | C9 | H10 | 125.3° | 113.8° |
| C11 | N10 | C9 | H91 | 57.3° | 60.0° |
| C11 | N10 | C9 | H92 | 52.2° | 60.0° |
| H11 | C11 | N10 | C9 | 62.7° | 4.3° |
| H11 | C11 | N10 | H10 | 172.0° | 109.5° |
| C2 | N3 | HN31 | HN32 | 125.3° | 113.8° |
| N3 | C2 | C1 | C4 | 122.0° | 120.0° |
| N3 | C2 | C1 | H2 | 120.6° | 120.0° |
| N3 | C2 | C4 | H2 | 120.5° | 120.0° |
| N3 | C2 | C1 | C9 | 177.5° | 60.0° |
| N3 | C2 | C1 | O8 | 53.0° | 180.0° |
| N3 | C2 | C1 | O14 | 64.8° | 60.0° |
| N3 | C2 | C4 | C5 | 67.0° | 59.9° |
| N3 | C2 | C4 | H41 | 58.2° | 180.0° |
| N3 | C2 | C4 | H42 | 167.7° | 60.0° |
| HN31 | N3 | C2 | C1 | 180.0° | 60.0° |
| HN31 | N3 | C2 | C4 | 57.5° | 60.0° |
| HN31 | N3 | C2 | H2 | 60.0° | 180.0° |
| HN32 | N3 | C2 | C1 | 54.7° | 173.7° |
| HN32 | N3 | C2 | C4 | 67.8° | 53.7° |
| HN32 | N3 | C2 | H2 | 174.7° | 66.2° |
| C1 | C2 | C4 | H2 | 119.9° | 120.0° |
| C2 | C1 | C9 | O8 | 123.7° | 120.0° |
| C2 | C1 | C9 | O14 | 119.4° | 120.0° |
| C2 | C1 | O8 | O14 | 118.4° | 120.0° |
| C2 | C1 | C9 | N10 | 47.2° | 180.0° |
| C2 | C1 | C9 | H91 | 78.0° | 60.0° |
| C2 | C1 | C9 | H92 | 172.5° | 60.0° |
| C2 | C1 | O8 | HO8 | 180.0° | 60.0° |
| C2 | C1 | O14 | H14 | 180.0° | 60.0° |
| C1 | C2 | C4 | C5 | 173.3° | 180.0° |
| C1 | C2 | C4 | H41 | 61.5° | 60.0° |
| C1 | C2 | C4 | H42 | 48.1° | 60.0° |
| C4 | C2 | C1 | C9 | 60.6° | 180.0° |
| C4 | C2 | C1 | O8 | 175.0° | 60.0° |
| C4 | C2 | C1 | O14 | 57.1° | 60.0° |
| C2 | C4 | C5 | H41 | 125.2° | 120.1° |
| C2 | C4 | C5 | H42 | 125.2° | 120.0° |
| C2 | C4 | H41 | H42 | 116.8° | 120.0° |
| C2 | C4 | C5 | C6 | 175.8° | 180.0° |
| C2 | C4 | C5 | H51 | 50.5° | 60.0° |
| C2 | C4 | C5 | H52 | 59.0° | 60.0° |
| H2 | C2 | C1 | C9 | 56.9° | 60.0° |
| H2 | C2 | C1 | O8 | 67.6° | 60.0° |
| H2 | C2 | C1 | O14 | 174.6° | 179.9° |
| H2 | C2 | C4 | C5 | 53.4° | 60.0° |
| H2 | C2 | C4 | H41 | 178.7° | 60.0° |
| H2 | C2 | C4 | H42 | 71.8° | 180.0° |
| C9 | C1 | O8 | O14 | 115.6° | 120.0° |
| C1 | C9 | N10 | H91 | 125.2° | 120.0° |
| C1 | C9 | N10 | H92 | 125.2° | 120.0° |
| C1 | C9 | H91 | H92 | 116.5° | 119.9° |
| C1 | C9 | N10 | H10 | 52.1° | 66.2° |
| C9 | C1 | O8 | HO8 | 54.1° | 60.0° |
| C9 | C1 | O14 | H14 | 57.7° | 60.0° |
| O8 | C1 | C9 | N10 | 76.4° | 60.0° |
| O8 | C1 | C9 | H91 | 158.3° | 60.1° |
| O8 | C1 | C9 | H92 | 48.8° | 180.0° |
| O8 | C1 | O14 | H14 | 61.2° | 180.0° |
| O14 | C1 | C9 | N10 | 166.7° | 60.0° |
| O14 | C1 | C9 | H91 | 41.4° | 180.0° |
| O14 | C1 | C9 | H92 | 68.1° | 60.1° |
| O14 | C1 | O8 | HO8 | 61.6° | 180.0° |
| N10 | C9 | H91 | H92 | 116.5° | 120.0° |
| H91 | C9 | N10 | H10 | 177.4° | 53.9° |
| H92 | C9 | N10 | H10 | 73.1° | 173.8° |
| C5 | C4 | H41 | H42 | 116.8° | 119.9° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 117.3° | 119.9° |
| C4 | C5 | C6 | C7 | 171.4° | 180.0° |
| C4 | C5 | C6 | H61 | 63.3° | 60.0° |
| C4 | C5 | C6 | H62 | 46.1° | 60.0° |
| H41 | C4 | C5 | C6 | 59.0° | 60.0° |
| H41 | C4 | C5 | H51 | 175.7° | 180.0° |
| H41 | C4 | C5 | H52 | 66.3° | 60.1° |
| H42 | C4 | C5 | C6 | 50.5° | 59.9° |
| H42 | C4 | C5 | H51 | 74.8° | 60.0° |
| H42 | C4 | C5 | H52 | 175.8° | 180.0° |
| C6 | C5 | H51 | H52 | 117.3° | 120.0° |
| C5 | C6 | C7 | H61 | 125.2° | 120.0° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 117.3° | 119.9° |
| C5 | C6 | C7 | H71 | 180.0° | 180.0° |
| C5 | C6 | C7 | H72 | 54.7° | 60.0° |
| C5 | C6 | C7 | H73 | 54.7° | 60.0° |
| H51 | C5 | C6 | C7 | 46.1° | 60.0° |
| H51 | C5 | C6 | H61 | 171.4° | 179.9° |
| H51 | C5 | C6 | H62 | 79.2° | 60.0° |
| H52 | C5 | C6 | C7 | 63.4° | 60.0° |
| H52 | C5 | C6 | H61 | 61.9° | 60.0° |
| H52 | C5 | C6 | H62 | 171.4° | 180.0° |
| C7 | C6 | H61 | H62 | 117.3° | 120.0° |
| C6 | C7 | H71 | H72 | 125.3° | 120.0° |
| C6 | C7 | H71 | H73 | 125.3° | 120.0° |
| C6 | C7 | H72 | H73 | 117.3° | 119.9° |
| H61 | C6 | C7 | H71 | 54.7° | 60.0° |
| H61 | C6 | C7 | H72 | 180.0° | 60.1° |
| H61 | C6 | C7 | H73 | 70.5° | 180.0° |
| H62 | C6 | C7 | H71 | 54.8° | 60.0° |
| H62 | C6 | C7 | H72 | 70.6° | 180.0° |
| H62 | C6 | C7 | H73 | 180.0° | 60.1° |
| H71 | C7 | H72 | H73 | 117.3° | 120.0° |
