MCO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C9 | doub | 1.21Å | 1.25Å | |
| C9 | O3 | sing | 1.34Å | 1.25Å | |
| C9 | C8 | sing | 1.51Å | 1.55Å | |
| O3 | HO31 | sing | 0.97Å | 0.95Å | |
| C8 | C7 | sing | 1.54Å | 1.53Å | |
| C8 | N | sing | 1.47Å | 1.48Å | |
| C8 | HC81 | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.55Å | 1.53Å | |
| C7 | HC71 | sing | 1.09Å | 1.10Å | |
| C7 | HC72 | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.55Å | 1.53Å | |
| C6 | HC61 | sing | 1.09Å | 1.10Å | |
| C6 | HC62 | sing | 1.09Å | 1.10Å | |
| C5 | N | sing | 1.47Å | 1.48Å | |
| C5 | HC51 | sing | 1.09Å | 1.10Å | |
| C5 | HC52 | sing | 1.09Å | 1.10Å | |
| N | C4 | sing | 1.35Å | 1.35Å | |
| C4 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | C2 | sing | 1.51Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | HC21 | sing | 1.09Å | 1.10Å | |
| C3 | HC31 | sing | 1.09Å | 1.10Å | |
| C3 | HC32 | sing | 1.09Å | 1.10Å | |
| C3 | HC33 | sing | 1.09Å | 1.10Å | |
| C1 | S | sing | 1.81Å | 1.83Å | |
| C1 | HC11 | sing | 1.09Å | 1.10Å | |
| C1 | HC12 | sing | 1.09Å | 1.10Å | |
| S | HS1 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C9 | O3 | 125.7° | 120.0° |
| O2 | C9 | C8 | 117.1° | 120.0° |
| O3 | C9 | C8 | 117.1° | 120.0° |
| C9 | O3 | HO31 | 109.5° | 117.0° |
| C9 | C8 | C7 | 110.1° | 109.9° |
| C9 | C8 | N | 109.2° | 109.9° |
| C9 | C8 | HC81 | 107.1° | 109.9° |
| C7 | C8 | N | 101.9° | 107.2° |
| C7 | C8 | HC81 | 113.8° | 109.9° |
| C8 | C7 | C6 | 104.7° | 103.0° |
| C8 | C7 | HC71 | 111.1° | 110.7° |
| C8 | C7 | HC72 | 112.1° | 110.7° |
| N | C8 | HC81 | 114.7° | 110.0° |
| C8 | N | C5 | 113.5° | 108.7° |
| C8 | N | C4 | 123.3° | 125.7° |
| C6 | C7 | HC71 | 111.1° | 110.8° |
| C6 | C7 | HC72 | 112.1° | 110.7° |
| C7 | C6 | C5 | 104.8° | 101.6° |
| C7 | C6 | HC61 | 111.1° | 111.0° |
| C7 | C6 | HC62 | 112.1° | 111.0° |
| HC71 | C7 | HC72 | 105.9° | 110.7° |
| C5 | C6 | HC61 | 111.1° | 111.0° |
| C5 | C6 | HC62 | 112.1° | 111.0° |
| C6 | C5 | N | 103.1° | 104.9° |
| C6 | C5 | HC51 | 111.7° | 110.4° |
| C6 | C5 | HC52 | 113.0° | 110.3° |
| HC61 | C6 | HC62 | 105.9° | 110.9° |
| N | C5 | HC51 | 111.7° | 110.4° |
| N | C5 | HC52 | 113.0° | 110.4° |
| C5 | N | C4 | 123.0° | 125.6° |
| HC51 | C5 | HC52 | 104.7° | 110.4° |
| N | C4 | O1 | 119.6° | 120.0° |
| N | C4 | C2 | 120.0° | 120.0° |
| O1 | C4 | C2 | 120.3° | 120.0° |
| C4 | C2 | C3 | 109.0° | 109.5° |
| C4 | C2 | C1 | 110.1° | 109.5° |
| C4 | C2 | HC21 | 109.9° | 109.5° |
| C3 | C2 | C1 | 110.8° | 109.4° |
| C3 | C2 | HC21 | 109.0° | 109.5° |
| C2 | C3 | HC31 | 109.5° | 109.4° |
| C2 | C3 | HC32 | 109.5° | 109.5° |
| C2 | C3 | HC33 | 109.4° | 109.5° |
| C1 | C2 | HC21 | 108.0° | 109.5° |
| C2 | C1 | S | 112.5° | 109.5° |
| C2 | C1 | HC11 | 108.5° | 109.4° |
| C2 | C1 | HC12 | 107.8° | 109.5° |
| HC31 | C3 | HC32 | 109.4° | 109.5° |
| HC31 | C3 | HC33 | 109.5° | 109.5° |
| HC32 | C3 | HC33 | 109.5° | 109.5° |
| S | C1 | HC11 | 108.5° | 109.5° |
| S | C1 | HC12 | 107.8° | 109.5° |
| C1 | S | HS1 | 109.5° | 103.0° |
| HC11 | C1 | HC12 | 111.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C9 | O3 | C8 | 179.9° | 179.7° |
| O2 | C9 | O3 | HO31 | 0.0° | 0.0° |
| O2 | C9 | C8 | C7 | 44.2° | 118.5° |
| O2 | C9 | C8 | N | 155.3° | 0.7° |
| O2 | C9 | C8 | HC81 | 79.9° | 120.4° |
| O3 | C9 | C8 | C7 | 135.8° | 61.2° |
| O3 | C9 | C8 | N | 24.7° | 179.0° |
| O3 | C9 | C8 | HC81 | 100.0° | 59.8° |
| C8 | C9 | O3 | HO31 | 180.0° | 179.7° |
| C9 | C8 | C7 | N | 115.8° | 119.4° |
| C9 | C8 | C7 | HC81 | 120.2° | 121.1° |
| C9 | C8 | N | HC81 | 120.2° | 121.1° |
| C9 | C8 | C7 | C6 | 84.7° | 141.6° |
| C9 | C8 | C7 | HC71 | 155.3° | 100.0° |
| C9 | C8 | C7 | HC72 | 37.1° | 23.2° |
| C9 | C8 | N | C5 | 99.6° | 118.4° |
| C9 | C8 | N | C4 | 85.9° | 61.6° |
| C7 | C8 | N | HC81 | 123.4° | 119.4° |
| C8 | C7 | C6 | HC71 | 120.0° | 118.4° |
| C8 | C7 | C6 | HC72 | 121.8° | 118.4° |
| C8 | C7 | HC71 | HC72 | 121.9° | 123.2° |
| C8 | C7 | C6 | C5 | 34.8° | 35.5° |
| C8 | C7 | C6 | HC61 | 154.8° | 82.6° |
| C8 | C7 | C6 | HC62 | 86.9° | 153.6° |
| C7 | C8 | N | C5 | 16.9° | 1.1° |
| C7 | C8 | N | C4 | 157.7° | 178.9° |
| N | C8 | C7 | C6 | 31.0° | 22.2° |
| N | C8 | C7 | HC71 | 88.9° | 140.6° |
| N | C8 | C7 | HC72 | 152.8° | 96.2° |
| C8 | N | C5 | C6 | 4.3° | 24.1° |
| C8 | N | C5 | C4 | 174.6° | 180.0° |
| C8 | N | C5 | HC51 | 115.8° | 143.0° |
| C8 | N | C5 | HC52 | 126.6° | 94.7° |
| C8 | N | C4 | O1 | 0.9° | 6.0° |
| C8 | N | C4 | C2 | 179.5° | 174.0° |
| HC81 | C8 | C7 | C6 | 155.0° | 97.4° |
| HC81 | C8 | C7 | HC71 | 35.1° | 21.1° |
| HC81 | C8 | C7 | HC72 | 83.2° | 144.3° |
| HC81 | C8 | N | C5 | 140.3° | 120.5° |
| HC81 | C8 | N | C4 | 34.3° | 59.5° |
| C6 | C7 | HC71 | HC72 | 121.9° | 123.2° |
| C7 | C6 | C5 | HC61 | 120.0° | 118.0° |
| C7 | C6 | C5 | HC62 | 121.8° | 118.1° |
| C7 | C6 | HC61 | HC62 | 121.9° | 123.9° |
| C7 | C6 | C5 | N | 23.8° | 37.0° |
| C7 | C6 | C5 | HC51 | 96.2° | 155.8° |
| C7 | C6 | C5 | HC52 | 146.1° | 81.9° |
| HC71 | C7 | C6 | C5 | 85.1° | 153.9° |
| HC71 | C7 | C6 | HC61 | 34.8° | 35.8° |
| HC71 | C7 | C6 | HC62 | 153.1° | 88.0° |
| HC72 | C7 | C6 | C5 | 156.6° | 82.9° |
| HC72 | C7 | C6 | HC61 | 83.4° | 159.1° |
| HC72 | C7 | C6 | HC62 | 34.9° | 35.2° |
| C5 | C6 | HC61 | HC62 | 121.9° | 123.9° |
| C6 | C5 | N | HC51 | 120.0° | 118.8° |
| C6 | C5 | N | HC52 | 122.3° | 118.8° |
| C6 | C5 | HC51 | HC52 | 122.6° | 122.3° |
| C6 | C5 | N | C4 | 178.8° | 155.9° |
| HC61 | C6 | C5 | N | 143.8° | 81.0° |
| HC61 | C6 | C5 | HC51 | 23.8° | 37.8° |
| HC61 | C6 | C5 | HC52 | 93.9° | 160.1° |
| HC62 | C6 | C5 | N | 98.0° | 155.1° |
| HC62 | C6 | C5 | HC51 | 142.0° | 86.0° |
| HC62 | C6 | C5 | HC52 | 24.3° | 36.3° |
| N | C5 | HC51 | HC52 | 122.6° | 122.3° |
| C5 | N | C4 | O1 | 174.9° | 173.9° |
| C5 | N | C4 | C2 | 5.5° | 6.0° |
| HC51 | C5 | N | C4 | 58.8° | 37.1° |
| HC52 | C5 | N | C4 | 58.9° | 85.3° |
| N | C4 | O1 | C2 | 179.6° | 180.0° |
| N | C4 | C2 | C3 | 92.8° | 78.4° |
| N | C4 | C2 | C1 | 145.4° | 161.6° |
| N | C4 | C2 | HC21 | 26.6° | 41.6° |
| O1 | C4 | C2 | C3 | 87.6° | 101.6° |
| O1 | C4 | C2 | C1 | 34.2° | 18.4° |
| O1 | C4 | C2 | HC21 | 153.0° | 138.4° |
| C4 | C2 | C3 | C1 | 121.3° | 120.0° |
| C4 | C2 | C3 | HC21 | 120.0° | 120.0° |
| C4 | C2 | C1 | HC21 | 119.9° | 120.0° |
| C4 | C2 | C3 | HC31 | 15.5° | 52.2° |
| C4 | C2 | C3 | HC32 | 135.5° | 172.1° |
| C4 | C2 | C3 | HC33 | 104.5° | 67.8° |
| C4 | C2 | C1 | S | 170.6° | 175.0° |
| C4 | C2 | C1 | HC11 | 50.6° | 55.0° |
| C4 | C2 | C1 | HC12 | 70.7° | 65.0° |
| C3 | C2 | C1 | HC21 | 119.4° | 120.0° |
| C2 | C3 | HC31 | HC32 | 120.0° | 120.0° |
| C2 | C3 | HC31 | HC33 | 120.0° | 120.0° |
| C2 | C3 | HC32 | HC33 | 120.0° | 120.0° |
| C3 | C2 | C1 | S | 68.7° | 65.0° |
| C3 | C2 | C1 | HC11 | 171.3° | 175.0° |
| C3 | C2 | C1 | HC12 | 50.0° | 55.1° |
| C1 | C2 | C3 | HC31 | 136.8° | 172.2° |
| C1 | C2 | C3 | HC32 | 103.2° | 67.8° |
| C1 | C2 | C3 | HC33 | 16.8° | 52.2° |
| C2 | C1 | S | HC11 | 120.0° | 120.0° |
| C2 | C1 | S | HC12 | 118.7° | 120.0° |
| C2 | C1 | HC11 | HC12 | 118.8° | 120.0° |
| C2 | C1 | S | HS1 | 74.7° | 180.0° |
| HC21 | C2 | C3 | HC31 | 104.4° | 67.9° |
| HC21 | C2 | C3 | HC32 | 15.5° | 52.1° |
| HC21 | C2 | C3 | HC33 | 135.6° | 172.2° |
| HC21 | C2 | C1 | S | 50.7° | 55.0° |
| HC21 | C2 | C1 | HC11 | 69.3° | 65.0° |
| HC21 | C2 | C1 | HC12 | 169.4° | 175.0° |
| HC31 | C3 | HC32 | HC33 | 120.0° | 120.0° |
| S | C1 | HC11 | HC12 | 118.8° | 120.0° |
| HC11 | C1 | S | HS1 | 165.3° | 60.0° |
| HC12 | C1 | S | HS1 | 44.0° | 60.0° |
