MCP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C1 | sing | 1.47Å | 1.46Å | |
| N | C5 | sing | 1.47Å | 1.47Å | |
| N | HN | sing | 1.01Å | 1.02Å | |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C1 | C6 | sing | 1.51Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C7 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | O1 | doub | 1.21Å | 1.23Å | |
| C6 | O2 | sing | 1.34Å | 1.24Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| 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) |
| C1 | N | C5 | 114.4° | 107.3° |
| C1 | N | HN | 110.4° | 106.8° |
| N | C1 | C2 | 108.1° | 109.9° |
| N | C1 | C6 | 114.2° | 109.4° |
| N | C1 | H1 | 108.5° | 109.4° |
| C5 | N | HN | 110.4° | 106.6° |
| N | C5 | C4 | 110.7° | 109.8° |
| N | C5 | H51 | 111.8° | 109.4° |
| N | C5 | H52 | 111.8° | 109.5° |
| C2 | C1 | C6 | 113.0° | 109.3° |
| C2 | C1 | H1 | 109.8° | 109.4° |
| C1 | C2 | C3 | 119.4° | 109.1° |
| C1 | C2 | H21 | 108.7° | 109.5° |
| C1 | C2 | H22 | 108.7° | 109.6° |
| C6 | C1 | H1 | 103.0° | 109.4° |
| C1 | C6 | O1 | 117.3° | 120.1° |
| C1 | C6 | O2 | 120.7° | 120.0° |
| C3 | C2 | H21 | 108.6° | 109.5° |
| C3 | C2 | H22 | 108.6° | 109.6° |
| C2 | C3 | C4 | 102.8° | 109.1° |
| C2 | C3 | C7 | 109.9° | 109.6° |
| C2 | C3 | H3 | 115.1° | 109.6° |
| H21 | C2 | H22 | 101.3° | 109.5° |
| C4 | C3 | C7 | 113.9° | 109.6° |
| C4 | C3 | H3 | 111.2° | 109.6° |
| C3 | C4 | C5 | 110.8° | 109.2° |
| C3 | C4 | H41 | 111.7° | 109.5° |
| C3 | C4 | H42 | 111.7° | 109.5° |
| C7 | C3 | H3 | 104.2° | 109.5° |
| C3 | C7 | H71 | 109.9° | 109.5° |
| C3 | C7 | H72 | 112.1° | 109.4° |
| C3 | C7 | H73 | 112.1° | 109.5° |
| C5 | C4 | H41 | 111.8° | 109.6° |
| C5 | C4 | H42 | 111.7° | 109.5° |
| C4 | C5 | H51 | 111.7° | 109.4° |
| C4 | C5 | H52 | 111.7° | 109.4° |
| H41 | C4 | H42 | 98.7° | 109.6° |
| H51 | C5 | H52 | 98.6° | 109.4° |
| O1 | C6 | O2 | 121.8° | 119.9° |
| C6 | O2 | HO2 | 120.7° | 120.0° |
| H71 | C7 | H72 | 112.1° | 109.5° |
| H71 | C7 | H73 | 112.0° | 109.5° |
| H72 | C7 | H73 | 98.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N | C5 | HN | 125.2° | 114.1° |
| N | C1 | C2 | C6 | 127.4° | 120.1° |
| N | C1 | C2 | H1 | 118.2° | 120.1° |
| N | C1 | C6 | H1 | 117.5° | 119.9° |
| N | C1 | C2 | C3 | 50.8° | 61.3° |
| N | C1 | C2 | H21 | 74.4° | 58.5° |
| N | C1 | C2 | H22 | 176.1° | 178.7° |
| C1 | N | C5 | C4 | 56.2° | 65.6° |
| C1 | N | C5 | H51 | 69.0° | 54.4° |
| C1 | N | C5 | H52 | 178.5° | 174.3° |
| N | C1 | C6 | O1 | 161.3° | 29.9° |
| N | C1 | C6 | O2 | 22.7° | 150.0° |
| C5 | N | C1 | C2 | 46.9° | 65.6° |
| C5 | N | C1 | C6 | 79.8° | 174.3° |
| C5 | N | C1 | H1 | 165.9° | 54.4° |
| N | C5 | C4 | C3 | 63.4° | 61.3° |
| N | C5 | C4 | H51 | 125.3° | 120.0° |
| N | C5 | C4 | H52 | 125.3° | 120.1° |
| N | C5 | C4 | H41 | 61.8° | 178.7° |
| N | C5 | C4 | H42 | 171.4° | 58.5° |
| N | C5 | H51 | H52 | 117.7° | 119.9° |
| HN | N | C1 | C2 | 78.4° | 179.7° |
| HN | N | C1 | C6 | 154.9° | 60.3° |
| HN | N | C1 | H1 | 40.6° | 59.6° |
| HN | N | C5 | C4 | 69.0° | 179.7° |
| HN | N | C5 | H51 | 165.7° | 59.7° |
| HN | N | C5 | H52 | 56.3° | 60.1° |
| C2 | C1 | C6 | H1 | 118.4° | 119.8° |
| C1 | C2 | C3 | H21 | 125.3° | 119.8° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 114.4° | 120.2° |
| C1 | C2 | C3 | C4 | 56.5° | 55.5° |
| C1 | C2 | C3 | C7 | 178.1° | 64.4° |
| C1 | C2 | C3 | H3 | 64.6° | 175.4° |
| C2 | C1 | C6 | O1 | 37.1° | 90.4° |
| C2 | C1 | C6 | O2 | 146.9° | 89.7° |
| C6 | C1 | C2 | C3 | 76.6° | 178.6° |
| C6 | C1 | C2 | H21 | 158.1° | 61.5° |
| C6 | C1 | C2 | H22 | 48.7° | 58.6° |
| C1 | C6 | O1 | O2 | 176.0° | 179.9° |
| C1 | C6 | O2 | HO2 | 179.9° | 179.9° |
| H1 | C1 | C2 | C3 | 169.0° | 58.8° |
| H1 | C1 | C2 | H21 | 43.7° | 178.7° |
| H1 | C1 | C2 | H22 | 65.7° | 61.2° |
| H1 | C1 | C6 | O1 | 81.3° | 149.8° |
| H1 | C1 | C6 | O2 | 94.8° | 30.1° |
| C3 | C2 | H21 | H22 | 114.3° | 120.2° |
| C2 | C3 | C4 | C7 | 118.8° | 119.9° |
| C2 | C3 | C4 | H3 | 123.7° | 119.9° |
| C2 | C3 | C7 | H3 | 123.9° | 120.2° |
| C2 | C3 | C4 | C5 | 59.8° | 55.6° |
| C2 | C3 | C4 | H41 | 65.5° | 175.6° |
| C2 | C3 | C4 | H42 | 174.9° | 64.2° |
| C2 | C3 | C7 | H71 | 180.0° | 179.8° |
| C2 | C3 | C7 | H72 | 54.7° | 59.8° |
| C2 | C3 | C7 | H73 | 54.8° | 60.2° |
| H21 | C2 | C3 | C4 | 68.8° | 64.3° |
| H21 | C2 | C3 | C7 | 52.8° | 175.7° |
| H21 | C2 | C3 | H3 | 170.1° | 55.6° |
| H22 | C2 | C3 | C4 | 178.3° | 175.5° |
| H22 | C2 | C3 | C7 | 56.6° | 55.5° |
| H22 | C2 | C3 | H3 | 60.6° | 64.6° |
| C4 | C3 | C7 | H3 | 121.4° | 120.2° |
| C3 | C4 | C5 | H41 | 125.2° | 120.0° |
| C3 | C4 | C5 | H42 | 125.2° | 119.9° |
| C3 | C4 | H41 | H42 | 117.6° | 120.1° |
| C3 | C4 | C5 | H51 | 61.8° | 58.7° |
| C3 | C4 | C5 | H52 | 171.3° | 178.5° |
| C4 | C3 | C7 | H71 | 65.3° | 60.1° |
| C4 | C3 | C7 | H72 | 60.0° | 59.9° |
| C4 | C3 | C7 | H73 | 169.5° | 179.8° |
| C7 | C3 | C4 | C5 | 178.7° | 64.3° |
| C7 | C3 | C4 | H41 | 53.4° | 55.7° |
| C7 | C3 | C4 | H42 | 56.1° | 175.8° |
| C3 | C7 | H71 | H72 | 125.3° | 119.9° |
| C3 | C7 | H71 | H73 | 125.2° | 120.1° |
| C3 | C7 | H72 | H73 | 118.0° | 120.0° |
| H3 | C3 | C4 | C5 | 63.9° | 175.5° |
| H3 | C3 | C4 | H41 | 170.8° | 64.5° |
| H3 | C3 | C4 | H42 | 61.3° | 55.7° |
| H3 | C3 | C7 | H71 | 56.1° | 60.0° |
| H3 | C3 | C7 | H72 | 178.6° | 180.0° |
| H3 | C3 | C7 | H73 | 69.1° | 60.0° |
| C5 | C4 | H41 | H42 | 117.7° | 120.1° |
| C4 | C5 | H51 | H52 | 117.6° | 119.8° |
| H41 | C4 | C5 | H51 | 172.9° | 61.3° |
| H41 | C4 | C5 | H52 | 63.5° | 58.6° |
| H42 | C4 | C5 | H51 | 63.4° | 178.6° |
| H42 | C4 | C5 | H52 | 46.1° | 61.6° |
| O1 | C6 | O2 | HO2 | 4.2° | 0.0° |
| H71 | C7 | H72 | H73 | 117.9° | 120.1° |
