MC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C51 | C5 | sing | 1.47Å | 1.44Å | |
| C51 | C81 | doub | 1.39Å | 1.31Å | Aromatic |
| C51 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.47Å | |
| C5 | O5 | doub | 1.22Å | 1.22Å | |
| C6 | C7 | doub | 1.35Å | 1.35Å | |
| C6 | C11 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.49Å | 1.50Å | |
| C7 | N7 | sing | 1.38Å | 1.39Å | |
| C8 | C81 | sing | 1.48Å | 1.43Å | |
| C8 | O8 | doub | 1.21Å | 1.23Å | |
| C81 | C9 | sing | 1.41Å | 1.49Å | Aromatic |
| C9 | C91 | doub | 1.36Å | 1.31Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.44Å | |
| C91 | N4 | sing | 1.35Å | 1.37Å | Aromatic |
| C91 | C1 | sing | 1.52Å | 1.59Å | |
| C11 | H111 | sing | 1.09Å | 0.96Å | |
| C11 | H112 | sing | 1.09Å | 0.96Å | |
| C11 | H113 | sing | 1.09Å | 0.96Å | |
| N4 | C3 | sing | 1.47Å | 1.54Å | |
| N7 | H71 | sing | 0.97Å | 0.86Å | |
| N7 | H72 | sing | 0.97Å | 0.86Å | |
| C10 | O10 | sing | 1.45Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| O10 | C12 | sing | 1.35Å | 1.33Å | |
| C12 | O13 | doub | 1.21Å | 1.22Å | |
| C12 | N14 | sing | 1.35Å | 1.35Å | |
| N14 | H141 | sing | 0.97Å | 0.86Å | |
| N14 | H142 | sing | 0.97Å | 0.86Å | |
| C1 | C2 | sing | 1.55Å | 1.42Å | |
| C1 | O0 | sing | 1.43Å | 1.29Å | |
| C1 | H1 | sing | 1.09Å | 0.98Å | |
| C2 | C3 | sing | 1.54Å | 1.50Å | |
| C2 | N1 | sing | 1.47Å | 1.34Å | |
| C2 | H2 | sing | 1.09Å | 0.98Å | |
| C3 | H31 | sing | 1.09Å | 0.97Å | |
| C3 | H32 | sing | 1.09Å | 0.97Å | |
| N1 | H11 | sing | 1.01Å | 0.86Å | |
| N1 | H12 | sing | 1.01Å | 0.86Å | |
| O0 | H0 | sing | 0.97Å | 0.82Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C51 | C81 | 121.6° | 119.8° |
| C5 | C51 | N4 | 128.9° | 132.6° |
| C51 | C5 | C6 | 116.7° | 120.1° |
| C51 | C5 | O5 | 117.0° | 119.9° |
| C81 | C51 | N4 | 109.5° | 107.7° |
| C51 | C81 | C8 | 123.7° | 119.7° |
| C51 | C81 | C9 | 107.4° | 106.9° |
| C51 | N4 | C91 | 106.9° | 108.8° |
| C51 | N4 | C3 | 139.4° | 140.3° |
| C6 | C5 | O5 | 126.3° | 119.9° |
| C5 | C6 | C7 | 122.1° | 120.7° |
| C5 | C6 | C11 | 116.0° | 119.6° |
| C7 | C6 | C11 | 121.9° | 119.7° |
| C6 | C7 | C8 | 119.3° | 120.2° |
| C6 | C7 | N7 | 123.9° | 119.9° |
| C6 | C11 | H111 | 109.5° | 109.4° |
| C6 | C11 | H112 | 109.5° | 109.5° |
| C6 | C11 | H113 | 109.5° | 109.5° |
| C8 | C7 | N7 | 116.7° | 119.9° |
| C7 | C8 | C81 | 116.6° | 119.5° |
| C7 | C8 | O8 | 117.9° | 120.2° |
| C7 | N7 | H71 | 120.0° | 120.0° |
| C7 | N7 | H72 | 120.0° | 120.0° |
| C81 | C8 | O8 | 125.5° | 120.3° |
| C8 | C81 | C9 | 128.9° | 133.4° |
| C81 | C9 | C91 | 103.8° | 107.5° |
| C81 | C9 | C10 | 125.3° | 126.3° |
| C91 | C9 | C10 | 131.0° | 126.2° |
| C9 | C91 | N4 | 112.3° | 109.1° |
| C9 | C91 | C1 | 146.2° | 140.9° |
| C9 | C10 | O10 | 105.5° | 109.5° |
| C9 | C10 | H101 | 113.7° | 109.5° |
| C9 | C10 | H102 | 113.7° | 109.4° |
| N4 | C91 | C1 | 101.1° | 110.0° |
| C91 | N4 | C3 | 113.3° | 110.8° |
| C91 | C1 | C2 | 114.7° | 104.2° |
| C91 | C1 | O0 | 120.8° | 110.5° |
| C91 | C1 | H1 | 106.6° | 110.4° |
| H111 | C11 | H112 | 109.4° | 109.4° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.4° | 109.5° |
| N4 | C3 | C2 | 107.5° | 105.7° |
| N4 | C3 | H31 | 110.3° | 110.3° |
| N4 | C3 | H32 | 110.2° | 110.2° |
| H71 | N7 | H72 | 120.0° | 120.0° |
| O10 | C10 | H101 | 113.7° | 109.5° |
| O10 | C10 | H102 | 113.7° | 109.4° |
| C10 | O10 | C12 | 104.1° | 120.0° |
| H101 | C10 | H102 | 96.8° | 109.5° |
| O10 | C12 | O13 | 136.3° | 120.0° |
| O10 | C12 | N14 | 105.3° | 120.0° |
| O13 | C12 | N14 | 117.0° | 120.0° |
| C12 | N14 | H141 | 120.0° | 119.9° |
| C12 | N14 | H142 | 120.0° | 120.0° |
| H141 | N14 | H142 | 120.0° | 120.0° |
| C2 | C1 | O0 | 100.7° | 110.6° |
| C2 | C1 | H1 | 106.5° | 110.5° |
| C1 | C2 | C3 | 103.1° | 101.8° |
| C1 | C2 | N1 | 127.4° | 110.9° |
| C1 | C2 | H2 | 103.5° | 111.0° |
| O0 | C1 | H1 | 106.6° | 110.5° |
| C1 | O0 | H0 | 109.4° | 106.8° |
| C3 | C2 | N1 | 113.2° | 111.1° |
| C3 | C2 | H2 | 103.5° | 110.9° |
| C2 | C3 | H31 | 110.2° | 110.2° |
| C2 | C3 | H32 | 110.2° | 110.2° |
| N1 | C2 | H2 | 103.4° | 110.8° |
| C2 | N1 | H11 | 120.0° | 106.7° |
| C2 | N1 | H12 | 120.0° | 106.8° |
| H31 | C3 | H32 | 108.5° | 110.2° |
| H11 | N1 | H12 | 120.0° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C51 | C81 | N4 | 177.8° | 179.8° |
| C51 | C5 | C6 | O5 | 179.2° | 179.8° |
| C51 | C5 | C6 | C7 | 1.5° | 0.6° |
| C51 | C5 | C6 | C11 | 178.8° | 179.7° |
| C5 | C51 | C81 | C8 | 1.7° | 0.1° |
| C5 | C51 | C81 | C9 | 178.1° | 179.9° |
| C5 | C51 | N4 | C91 | 179.3° | 180.0° |
| C5 | C51 | N4 | C3 | 6.1° | 0.0° |
| C81 | C51 | C5 | C6 | 0.6° | 0.5° |
| C81 | C51 | C5 | O5 | 178.7° | 179.7° |
| C51 | C81 | C8 | C7 | 0.8° | 0.1° |
| C51 | C81 | C8 | C9 | 179.8° | 180.0° |
| C51 | C81 | C8 | O8 | 179.3° | 179.8° |
| C51 | C81 | C9 | C91 | 1.2° | 0.1° |
| C51 | C81 | C9 | C10 | 178.0° | 179.9° |
| C81 | C51 | N4 | C91 | 1.7° | 0.3° |
| C81 | C51 | N4 | C3 | 171.5° | 179.7° |
| N4 | C51 | C5 | C6 | 178.0° | 179.8° |
| N4 | C51 | C5 | O5 | 1.3° | 0.0° |
| N4 | C51 | C81 | C8 | 179.5° | 179.9° |
| N4 | C51 | C81 | C9 | 0.3° | 0.1° |
| C51 | N4 | C91 | C9 | 2.6° | 0.3° |
| C51 | N4 | C91 | C3 | 175.2° | 180.0° |
| C51 | N4 | C91 | C1 | 177.7° | 179.7° |
| C51 | N4 | C3 | C2 | 173.3° | 162.7° |
| C51 | N4 | C3 | H31 | 53.2° | 43.6° |
| C51 | N4 | C3 | H32 | 66.6° | 78.3° |
| C5 | C6 | C7 | C11 | 179.8° | 179.7° |
| C5 | C6 | C7 | C8 | 2.4° | 0.4° |
| C5 | C6 | C7 | N7 | 179.3° | 179.7° |
| C5 | C6 | C11 | H111 | 0.8° | 114.9° |
| C5 | C6 | C11 | H112 | 119.1° | 125.1° |
| C5 | C6 | C11 | H113 | 120.9° | 5.1° |
| O5 | C5 | C6 | C7 | 179.3° | 179.6° |
| O5 | C5 | C6 | C11 | 0.4° | 0.1° |
| C6 | C7 | C8 | N7 | 177.2° | 179.9° |
| C6 | C7 | C8 | C81 | 1.3° | 0.0° |
| C6 | C7 | C8 | O8 | 178.6° | 180.0° |
| C7 | C6 | C11 | H111 | 179.4° | 64.7° |
| C7 | C6 | C11 | H112 | 60.6° | 55.2° |
| C7 | C6 | C11 | H113 | 59.4° | 175.3° |
| C6 | C7 | N7 | H71 | 0.0° | 174.1° |
| C6 | C7 | N7 | H72 | 180.0° | 5.9° |
| C11 | C6 | C7 | C8 | 177.9° | 180.0° |
| C11 | C6 | C7 | N7 | 0.9° | 0.0° |
| C6 | C11 | H111 | H112 | 120.0° | 120.0° |
| C6 | C11 | H111 | H113 | 120.1° | 120.1° |
| C6 | C11 | H112 | H113 | 120.0° | 120.1° |
| C7 | C8 | C81 | O8 | 179.9° | 180.0° |
| C7 | C8 | C81 | C9 | 179.0° | 179.9° |
| C8 | C7 | N7 | H71 | 177.0° | 5.9° |
| C8 | C7 | N7 | H72 | 3.0° | 174.2° |
| N7 | C7 | C8 | C81 | 178.5° | 179.9° |
| N7 | C7 | C8 | O8 | 1.5° | 0.1° |
| C7 | N7 | H71 | H72 | 180.0° | 180.0° |
| C8 | C81 | C9 | C91 | 179.0° | 179.9° |
| C8 | C81 | C9 | C10 | 1.8° | 0.1° |
| O8 | C8 | C81 | C9 | 0.9° | 0.1° |
| C81 | C9 | C91 | C10 | 179.1° | 180.0° |
| C81 | C9 | C91 | N4 | 2.3° | 0.3° |
| C81 | C9 | C91 | C1 | 173.7° | 179.7° |
| C81 | C9 | C10 | O10 | 179.3° | 90.0° |
| C81 | C9 | C10 | H101 | 55.4° | 150.0° |
| C81 | C9 | C10 | H102 | 54.1° | 29.9° |
| C9 | C91 | N4 | C1 | 175.1° | 180.0° |
| C9 | C91 | N4 | C3 | 172.6° | 179.6° |
| C91 | C9 | C10 | O10 | 0.4° | 90.0° |
| C91 | C9 | C10 | H101 | 125.7° | 30.0° |
| C91 | C9 | C10 | H102 | 124.9° | 150.1° |
| C9 | C91 | C1 | C2 | 167.7° | 163.4° |
| C9 | C91 | C1 | O0 | 46.9° | 77.8° |
| C9 | C91 | C1 | H1 | 74.7° | 44.7° |
| C10 | C9 | C91 | N4 | 176.8° | 179.7° |
| C10 | C9 | C91 | C1 | 5.5° | 0.3° |
| C9 | C10 | O10 | H101 | 125.3° | 120.0° |
| C9 | C10 | O10 | H102 | 125.2° | 119.9° |
| C9 | C10 | H101 | H102 | 119.6° | 120.0° |
| C9 | C10 | O10 | C12 | 173.0° | 180.0° |
| N4 | C91 | C1 | C2 | 4.2° | 16.6° |
| N4 | C91 | C1 | O0 | 125.0° | 102.2° |
| N4 | C91 | C1 | H1 | 113.4° | 135.3° |
| C91 | N4 | C3 | C2 | 0.4° | 17.4° |
| C91 | N4 | C3 | H31 | 119.7° | 136.4° |
| C91 | N4 | C3 | H32 | 120.5° | 101.7° |
| C1 | C91 | N4 | C3 | 2.5° | 0.4° |
| C91 | C1 | C2 | O0 | 131.3° | 118.8° |
| C91 | C1 | C2 | H1 | 117.6° | 118.6° |
| C91 | C1 | O0 | H1 | 121.6° | 122.5° |
| C91 | C1 | C2 | C3 | 4.0° | 25.4° |
| C91 | C1 | C2 | N1 | 129.5° | 143.7° |
| C91 | C1 | C2 | H2 | 111.6° | 92.7° |
| C91 | C1 | O0 | H0 | 132.7° | 180.0° |
| H111 | C11 | H112 | H113 | 119.9° | 120.0° |
| N4 | C3 | C2 | C1 | 2.2° | 26.1° |
| N4 | C3 | C2 | H31 | 120.2° | 119.1° |
| N4 | C3 | C2 | H32 | 120.1° | 119.1° |
| N4 | C3 | C2 | N1 | 138.9° | 144.2° |
| N4 | C3 | C2 | H2 | 109.8° | 92.1° |
| N4 | C3 | H31 | H32 | 120.8° | 121.9° |
| O10 | C10 | H101 | H102 | 119.6° | 120.0° |
| C10 | O10 | C12 | O13 | 15.4° | 0.0° |
| C10 | O10 | C12 | N14 | 179.3° | 180.0° |
| H101 | C10 | O10 | C12 | 47.7° | 60.0° |
| H102 | C10 | O10 | C12 | 61.8° | 60.1° |
| O10 | C12 | O13 | N14 | 164.1° | 180.0° |
| O10 | C12 | N14 | H141 | 168.6° | 180.0° |
| O10 | C12 | N14 | H142 | 11.4° | 0.0° |
| O13 | C12 | N14 | H141 | 0.1° | 0.0° |
| O13 | C12 | N14 | H142 | 180.0° | 180.0° |
| C12 | N14 | H141 | H142 | 180.0° | 180.0° |
| C2 | C1 | O0 | H1 | 111.0° | 122.6° |
| C1 | C2 | C3 | N1 | 141.1° | 118.1° |
| C1 | C2 | C3 | H2 | 107.6° | 118.1° |
| C1 | C2 | N1 | H2 | 118.9° | 123.7° |
| C1 | C2 | C3 | H31 | 122.4° | 145.2° |
| C1 | C2 | C3 | H32 | 117.9° | 93.0° |
| C1 | C2 | N1 | H11 | 0.0° | 180.0° |
| C1 | C2 | N1 | H12 | 180.0° | 66.2° |
| C2 | C1 | O0 | H0 | 5.3° | 65.1° |
| O0 | C1 | C2 | C3 | 135.3° | 93.3° |
| O0 | C1 | C2 | N1 | 1.8° | 24.9° |
| O0 | C1 | C2 | H2 | 117.1° | 148.6° |
| H1 | C1 | C2 | C3 | 113.7° | 144.1° |
| H1 | C1 | C2 | N1 | 112.9° | 97.7° |
| H1 | C1 | C2 | H2 | 6.0° | 25.9° |
| H1 | C1 | O0 | H0 | 105.7° | 57.5° |
| C3 | C2 | N1 | H2 | 111.4° | 123.8° |
| C2 | C3 | H31 | H32 | 120.7° | 121.8° |
| C3 | C2 | N1 | H11 | 129.7° | 67.5° |
| C3 | C2 | N1 | H12 | 50.3° | 178.7° |
| N1 | C2 | C3 | H31 | 18.7° | 96.7° |
| N1 | C2 | C3 | H32 | 101.0° | 25.1° |
| C2 | N1 | H11 | H12 | 180.0° | 113.9° |
| H2 | C2 | C3 | H31 | 130.0° | 27.0° |
| H2 | C2 | C3 | H32 | 10.3° | 148.9° |
| H2 | C2 | N1 | H11 | 118.9° | 56.3° |
| H2 | C2 | N1 | H12 | 61.1° | 57.5° |
