NCM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | C6 | sing | 1.58Å | 1.58Å | |
| C1 | C7 | sing | 1.57Å | 1.60Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.52Å | 1.57Å | |
| C2 | O2 | doub | 1.21Å | 1.22Å | |
| C3 | C4 | sing | 1.56Å | 1.56Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.56Å | 1.56Å | |
| C4 | C7 | sing | 1.57Å | 1.58Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.55Å | 1.56Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| 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 | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 107.3° | 104.2° |
| C2 | C1 | C7 | 99.3° | 100.7° |
| C2 | C1 | H1 | 114.9° | 116.4° |
| C1 | C2 | C3 | 105.9° | 105.3° |
| C1 | C2 | O2 | 126.9° | 127.4° |
| C6 | C1 | C7 | 102.4° | 100.8° |
| C6 | C1 | H1 | 112.4° | 115.9° |
| C1 | C6 | C5 | 103.9° | 104.3° |
| C1 | C6 | H61 | 114.3° | 110.2° |
| C1 | C6 | H62 | 114.3° | 110.8° |
| C7 | C1 | H1 | 119.0° | 116.5° |
| C1 | C7 | C4 | 91.9° | 95.6° |
| C1 | C7 | H71 | 119.2° | 112.1° |
| C1 | C7 | H72 | 119.2° | 112.1° |
| C3 | C2 | O2 | 124.2° | 127.3° |
| C2 | C3 | C4 | 100.9° | 104.9° |
| C2 | C3 | H31 | 115.5° | 110.4° |
| C2 | C3 | H32 | 115.5° | 110.4° |
| C4 | C3 | H31 | 115.5° | 110.4° |
| C4 | C3 | H32 | 115.5° | 110.3° |
| C3 | C4 | C5 | 109.0° | 104.3° |
| C3 | C4 | C7 | 102.6° | 100.2° |
| C3 | C4 | H4 | 112.3° | 116.1° |
| H31 | C3 | H32 | 94.9° | 110.4° |
| C5 | C4 | C7 | 103.8° | 101.4° |
| C5 | C4 | H4 | 111.4° | 116.0° |
| C4 | C5 | C6 | 102.9° | 104.5° |
| C4 | C5 | H51 | 114.7° | 110.5° |
| C4 | C5 | H52 | 114.7° | 110.5° |
| C7 | C4 | H4 | 117.0° | 116.4° |
| C4 | C7 | H71 | 119.1° | 112.8° |
| C4 | C7 | H72 | 119.1° | 111.5° |
| C6 | C5 | H51 | 114.8° | 110.4° |
| C6 | C5 | H52 | 114.7° | 110.4° |
| C5 | C6 | H61 | 114.3° | 110.4° |
| C5 | C6 | H62 | 114.3° | 110.4° |
| H51 | C5 | H52 | 95.7° | 110.5° |
| H61 | C6 | H62 | 96.2° | 110.5° |
| H71 | C7 | H72 | 91.0° | 111.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 104.0° | 104.0° |
| C2 | C1 | C6 | H1 | 127.2° | 129.3° |
| C2 | C1 | C7 | H1 | 125.4° | 126.9° |
| C1 | C2 | C3 | O2 | 161.7° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.5° |
| C1 | C2 | C3 | H31 | 125.7° | 119.5° |
| C1 | C2 | C3 | H32 | 124.9° | 118.2° |
| C2 | C1 | C7 | C4 | 56.3° | 53.7° |
| C2 | C1 | C6 | C5 | 69.2° | 70.7° |
| C2 | C1 | C6 | H61 | 56.0° | 170.7° |
| C2 | C1 | C6 | H62 | 165.6° | 48.1° |
| C2 | C1 | C7 | H71 | 178.5° | 63.7° |
| C2 | C1 | C7 | H72 | 68.9° | 169.6° |
| C6 | C1 | C7 | H1 | 124.5° | 126.3° |
| C6 | C1 | C2 | C3 | 69.3° | 69.7° |
| C6 | C1 | C2 | O2 | 91.7° | 110.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.7° |
| C6 | C1 | C7 | C4 | 53.8° | 53.1° |
| C1 | C6 | C5 | H61 | 125.2° | 118.4° |
| C1 | C6 | C5 | H62 | 125.2° | 119.1° |
| C1 | C6 | C5 | H51 | 124.8° | 118.1° |
| C1 | C6 | C5 | H52 | 125.8° | 119.5° |
| C1 | C6 | H61 | H62 | 120.3° | 122.8° |
| C6 | C1 | C7 | H71 | 71.4° | 170.5° |
| C6 | C1 | C7 | H72 | 179.0° | 62.8° |
| C7 | C1 | C2 | C3 | 36.8° | 34.4° |
| C7 | C1 | C2 | O2 | 162.1° | 145.9° |
| C1 | C7 | C4 | C3 | 58.4° | 53.0° |
| C1 | C7 | C4 | C5 | 55.1° | 54.1° |
| C1 | C7 | C4 | H71 | 125.3° | 116.9° |
| C1 | C7 | C4 | H72 | 125.3° | 116.4° |
| C1 | C7 | C4 | H4 | 178.2° | 179.0° |
| C7 | C1 | C6 | C5 | 34.8° | 33.3° |
| C7 | C1 | C6 | H61 | 160.0° | 85.2° |
| C7 | C1 | C6 | H62 | 90.5° | 152.2° |
| C1 | C7 | H71 | H72 | 124.6° | 126.8° |
| H1 | C1 | C2 | C3 | 165.0° | 161.3° |
| H1 | C1 | C2 | O2 | 34.0° | 18.9° |
| H1 | C1 | C7 | C4 | 178.3° | 179.4° |
| H1 | C1 | C6 | C5 | 163.6° | 160.0° |
| H1 | C1 | C6 | H61 | 71.2° | 41.5° |
| H1 | C1 | C6 | H62 | 38.4° | 81.2° |
| H1 | C1 | C7 | H71 | 53.1° | 63.2° |
| H1 | C1 | C7 | H72 | 56.5° | 63.5° |
| C2 | C3 | C4 | H31 | 125.3° | 118.9° |
| C2 | C3 | C4 | H32 | 125.3° | 118.8° |
| C2 | C3 | H31 | H32 | 121.3° | 122.3° |
| C2 | C3 | C4 | C5 | 72.4° | 71.2° |
| C2 | C3 | C4 | C7 | 37.2° | 33.5° |
| C2 | C3 | C4 | H4 | 163.6° | 159.8° |
| O2 | C2 | C3 | C4 | 162.1° | 179.7° |
| O2 | C2 | C3 | H31 | 72.6° | 60.8° |
| O2 | C2 | C3 | H32 | 36.8° | 61.5° |
| C4 | C3 | H31 | H32 | 121.3° | 122.2° |
| C3 | C4 | C5 | C7 | 108.8° | 103.8° |
| C3 | C4 | C5 | H4 | 124.5° | 129.1° |
| C3 | C4 | C7 | H4 | 123.4° | 126.1° |
| C3 | C4 | C5 | C6 | 72.5° | 69.2° |
| C3 | C4 | C5 | H51 | 162.2° | 172.1° |
| C3 | C4 | C5 | H52 | 52.8° | 49.6° |
| C3 | C4 | C7 | H71 | 176.4° | 63.9° |
| C3 | C4 | C7 | H72 | 66.9° | 169.3° |
| H31 | C3 | C4 | C5 | 162.3° | 169.9° |
| H31 | C3 | C4 | C7 | 88.1° | 85.4° |
| H31 | C3 | C4 | H4 | 38.4° | 40.8° |
| H32 | C3 | C4 | C5 | 52.9° | 47.7° |
| H32 | C3 | C4 | C7 | 162.4° | 152.3° |
| H32 | C3 | C4 | H4 | 71.1° | 81.4° |
| C5 | C4 | C7 | H4 | 123.1° | 126.9° |
| C4 | C5 | C6 | H51 | 125.3° | 118.8° |
| C4 | C5 | C6 | H52 | 125.3° | 118.8° |
| C4 | C5 | H51 | H52 | 120.6° | 122.5° |
| C4 | C5 | C6 | H61 | 124.7° | 119.1° |
| C4 | C5 | C6 | H62 | 125.7° | 118.4° |
| C5 | C4 | C7 | H71 | 70.2° | 170.9° |
| C5 | C4 | C7 | H72 | 179.6° | 62.3° |
| C7 | C4 | C5 | C6 | 36.3° | 34.6° |
| C7 | C4 | C5 | H51 | 89.0° | 84.2° |
| C7 | C4 | C5 | H52 | 161.6° | 153.3° |
| C4 | C7 | H71 | H72 | 124.5° | 126.6° |
| H4 | C4 | C5 | C6 | 163.0° | 161.7° |
| H4 | C4 | C5 | H51 | 37.7° | 43.0° |
| H4 | C4 | C5 | H52 | 71.7° | 79.5° |
| H4 | C4 | C7 | H71 | 52.9° | 62.2° |
| H4 | C4 | C7 | H72 | 56.5° | 64.6° |
| C6 | C5 | H51 | H52 | 120.6° | 122.4° |
| C5 | C6 | H61 | H62 | 120.2° | 122.4° |
| H51 | C5 | C6 | H61 | 110.0° | 0.3° |
| H51 | C5 | C6 | H62 | 0.5° | 122.8° |
| H52 | C5 | C6 | H61 | 0.5° | 122.1° |
| H52 | C5 | C6 | H62 | 109.0° | 0.3° |
