CMG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.36Å | |
| N3 | C4 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.36Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.33Å | Aromatic |
| C6 | O6 | sing | 1.35Å | 1.39Å | |
| O6 | C9 | sing | 1.43Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.58Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| N7 | C8 | doub | 1.30Å | 1.38Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N9 | H9 | sing | 0.97Å | 1.02Å | |
| N2 | H22 | sing | 0.97Å | 1.02Å | |
| N2 | H21 | sing | 0.97Å | 1.02Å | |
| C10 | C11 | sing | 1.53Å | 1.57Å | |
| C10 | C15 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | sing | 1.53Å | 1.59Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | sing | 1.53Å | 1.56Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 123.4° | 121.2° |
| N1 | C2 | N3 | 118.7° | 122.2° |
| N1 | C2 | N2 | 130.5° | 118.9° |
| N1 | C6 | C5 | 116.6° | 118.6° |
| N1 | C6 | O6 | 125.8° | 120.7° |
| N3 | C2 | N2 | 110.7° | 118.9° |
| C2 | N3 | C4 | 121.8° | 120.5° |
| C2 | N2 | H22 | 130.5° | 120.0° |
| C2 | N2 | H21 | 104.9° | 120.0° |
| N3 | C4 | C5 | 118.7° | 119.2° |
| N3 | C4 | N9 | 131.6° | 134.8° |
| C5 | C4 | N9 | 109.7° | 106.1° |
| C4 | C5 | C6 | 120.7° | 118.3° |
| C4 | C5 | N7 | 102.4° | 107.1° |
| C4 | N9 | C8 | 111.8° | 107.4° |
| C4 | N9 | H9 | 123.4° | 126.3° |
| C6 | C5 | N7 | 136.9° | 134.6° |
| C5 | C6 | O6 | 117.6° | 120.7° |
| C5 | N7 | C8 | 115.9° | 109.4° |
| C6 | O6 | C9 | 108.3° | 106.8° |
| O6 | C9 | C10 | 101.1° | 109.5° |
| O6 | C9 | H92 | 115.4° | 109.4° |
| O6 | C9 | H91 | 115.4° | 109.5° |
| C10 | C9 | H92 | 115.4° | 109.4° |
| C10 | C9 | H91 | 115.4° | 109.5° |
| C9 | C10 | C11 | 106.0° | 109.5° |
| C9 | C10 | C15 | 95.7° | 109.4° |
| C9 | C10 | H10 | 114.8° | 109.5° |
| H92 | C9 | H91 | 95.0° | 109.4° |
| N7 | C8 | N9 | 100.1° | 110.0° |
| N7 | C8 | H8 | 130.5° | 125.0° |
| N9 | C8 | H8 | 129.4° | 125.0° |
| C8 | N9 | H9 | 124.9° | 126.3° |
| H22 | N2 | H21 | 104.9° | 120.0° |
| C11 | C10 | C15 | 90.8° | 109.5° |
| C11 | C10 | H10 | 118.4° | 109.4° |
| C10 | C11 | C12 | 106.8° | 109.5° |
| C10 | C11 | H112 | 113.2° | 109.5° |
| C10 | C11 | H111 | 113.2° | 109.5° |
| C15 | C10 | H10 | 126.5° | 109.5° |
| C10 | C15 | C14 | 108.5° | 109.5° |
| C10 | C15 | H152 | 112.5° | 109.5° |
| C10 | C15 | H151 | 112.6° | 109.5° |
| C12 | C11 | H112 | 113.2° | 109.5° |
| C12 | C11 | H111 | 113.2° | 109.5° |
| C11 | C12 | C13 | 99.2° | 109.5° |
| C11 | C12 | H122 | 116.2° | 109.5° |
| C11 | C12 | H121 | 116.2° | 109.4° |
| H112 | C11 | H111 | 97.2° | 109.5° |
| C13 | C12 | H122 | 116.1° | 109.5° |
| C13 | C12 | H121 | 116.1° | 109.4° |
| C12 | C13 | C14 | 94.0° | 109.5° |
| C12 | C13 | H132 | 118.3° | 109.4° |
| C12 | C13 | H131 | 118.3° | 109.5° |
| H122 | C12 | H121 | 94.3° | 109.5° |
| C14 | C13 | H132 | 118.3° | 109.5° |
| C14 | C13 | H131 | 118.3° | 109.5° |
| C13 | C14 | C15 | 97.7° | 109.5° |
| C13 | C14 | H142 | 116.8° | 109.5° |
| C13 | C14 | H141 | 116.7° | 109.5° |
| H132 | C13 | H131 | 91.9° | 109.5° |
| C15 | C14 | H142 | 116.8° | 109.4° |
| C15 | C14 | H141 | 116.8° | 109.5° |
| C14 | C15 | H152 | 112.5° | 109.4° |
| C14 | C15 | H151 | 112.6° | 109.5° |
| H142 | C14 | H141 | 93.6° | 109.4° |
| H152 | C15 | H151 | 97.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | N2 | 176.6° | 179.8° |
| N1 | C2 | N3 | C4 | 0.8° | 0.2° |
| C2 | N1 | C6 | C5 | 2.6° | 0.5° |
| C2 | N1 | C6 | O6 | 180.0° | 179.8° |
| N1 | C2 | N2 | H22 | 179.9° | 0.2° |
| N1 | C2 | N2 | H21 | 54.7° | 179.5° |
| C6 | N1 | C2 | N3 | 1.7° | 0.5° |
| C6 | N1 | C2 | N2 | 177.5° | 179.7° |
| N1 | C6 | C5 | C4 | 1.2° | 0.2° |
| N1 | C6 | C5 | O6 | 177.6° | 179.7° |
| N1 | C6 | C5 | N7 | 177.5° | 179.7° |
| N1 | C6 | O6 | C9 | 18.4° | 0.3° |
| C2 | N3 | C4 | C5 | 2.1° | 0.1° |
| C2 | N3 | C4 | N9 | 178.2° | 180.0° |
| N3 | C2 | N2 | H22 | 4.0° | 180.0° |
| N3 | C2 | N2 | H21 | 129.2° | 0.3° |
| N2 | C2 | N3 | C4 | 175.8° | 180.0° |
| C2 | N2 | H22 | H21 | 125.2° | 179.6° |
| N3 | C4 | C5 | N9 | 179.8° | 179.9° |
| N3 | C4 | C5 | C6 | 1.1° | 0.1° |
| N3 | C4 | C5 | N7 | 179.9° | 180.0° |
| N3 | C4 | N9 | C8 | 177.5° | 179.9° |
| N3 | C4 | N9 | H9 | 2.4° | 0.0° |
| C4 | C5 | C6 | N7 | 178.6° | 179.9° |
| C4 | C5 | C6 | O6 | 178.8° | 179.9° |
| C4 | C5 | N7 | C8 | 2.4° | 0.1° |
| C5 | C4 | N9 | C8 | 2.2° | 0.0° |
| C5 | C4 | N9 | H9 | 177.8° | 179.9° |
| N9 | C4 | C5 | C6 | 179.1° | 180.0° |
| N9 | C4 | C5 | N7 | 0.1° | 0.0° |
| C4 | N9 | C8 | N7 | 3.4° | 0.1° |
| C4 | N9 | C8 | H9 | 179.9° | 179.9° |
| C4 | N9 | C8 | H8 | 176.7° | 180.0° |
| C5 | C6 | O6 | C9 | 159.0° | 180.0° |
| C6 | C5 | N7 | C8 | 178.8° | 180.0° |
| N7 | C5 | C6 | O6 | 0.2° | 0.0° |
| C5 | N7 | C8 | N9 | 3.6° | 0.1° |
| C5 | N7 | C8 | H8 | 176.4° | 180.0° |
| C6 | O6 | C9 | C10 | 167.2° | 180.0° |
| C6 | O6 | C9 | H92 | 67.5° | 60.0° |
| C6 | O6 | C9 | H91 | 41.9° | 59.9° |
| O6 | C9 | C10 | H92 | 125.3° | 120.0° |
| O6 | C9 | C10 | H91 | 125.3° | 120.1° |
| O6 | C9 | H92 | H91 | 121.3° | 120.0° |
| O6 | C9 | C10 | C11 | 70.3° | 180.0° |
| O6 | C9 | C10 | C15 | 162.8° | 60.0° |
| O6 | C9 | C10 | H10 | 62.4° | 60.0° |
| C10 | C9 | H92 | H91 | 121.2° | 120.0° |
| C9 | C10 | C11 | C15 | 96.2° | 120.0° |
| C9 | C10 | C11 | H10 | 130.7° | 120.0° |
| C9 | C10 | C15 | H10 | 126.7° | 120.0° |
| C9 | C10 | C11 | C12 | 169.6° | 180.0° |
| C9 | C10 | C11 | H112 | 65.1° | 60.0° |
| C9 | C10 | C11 | H111 | 44.4° | 60.0° |
| C9 | C10 | C15 | C14 | 179.9° | 180.0° |
| C9 | C10 | C15 | H152 | 54.8° | 60.0° |
| C9 | C10 | C15 | H151 | 54.6° | 60.0° |
| H92 | C9 | C10 | C11 | 55.0° | 60.0° |
| H92 | C9 | C10 | C15 | 37.5° | 180.0° |
| H92 | C9 | C10 | H10 | 172.3° | 60.0° |
| H91 | C9 | C10 | C11 | 164.4° | 59.9° |
| H91 | C9 | C10 | C15 | 71.9° | 60.1° |
| H91 | C9 | C10 | H10 | 62.9° | 179.9° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| N7 | C8 | N9 | H9 | 176.7° | 180.0° |
| H8 | C8 | N9 | H9 | 3.3° | 0.2° |
| C11 | C10 | C15 | H10 | 127.1° | 120.0° |
| C10 | C11 | C12 | H112 | 125.3° | 120.0° |
| C10 | C11 | C12 | H111 | 125.3° | 120.0° |
| C10 | C11 | H112 | H111 | 119.1° | 120.0° |
| C10 | C11 | C12 | C13 | 85.1° | 60.0° |
| C10 | C11 | C12 | H122 | 40.1° | 60.0° |
| C10 | C11 | C12 | H121 | 149.7° | 180.0° |
| C11 | C10 | C15 | C14 | 73.9° | 59.9° |
| C11 | C10 | C15 | H152 | 51.4° | 60.0° |
| C11 | C10 | C15 | H151 | 160.8° | 180.0° |
| C15 | C10 | C11 | C12 | 73.4° | 60.0° |
| C15 | C10 | C11 | H112 | 161.3° | 180.0° |
| C15 | C10 | C11 | H111 | 51.8° | 60.0° |
| C10 | C15 | C14 | C13 | 83.5° | 60.0° |
| C10 | C15 | C14 | H152 | 125.2° | 120.0° |
| C10 | C15 | C14 | H151 | 125.3° | 120.1° |
| C10 | C15 | C14 | H142 | 41.8° | 60.1° |
| C10 | C15 | C14 | H141 | 151.3° | 180.0° |
| C10 | C15 | H152 | H151 | 118.5° | 120.0° |
| H10 | C10 | C11 | C12 | 59.7° | 60.0° |
| H10 | C10 | C11 | H112 | 65.6° | 59.9° |
| H10 | C10 | C11 | H111 | 175.0° | 180.0° |
| H10 | C10 | C15 | C14 | 53.2° | 60.0° |
| H10 | C10 | C15 | H152 | 178.4° | 180.0° |
| H10 | C10 | C15 | H151 | 72.1° | 60.0° |
| C12 | C11 | H112 | H111 | 119.1° | 120.0° |
| C11 | C12 | C13 | H122 | 125.2° | 120.0° |
| C11 | C12 | C13 | H121 | 125.2° | 119.9° |
| C11 | C12 | H122 | H121 | 122.0° | 120.0° |
| C11 | C12 | C13 | C14 | 79.7° | 60.1° |
| C11 | C12 | C13 | H132 | 155.0° | 180.0° |
| C11 | C12 | C13 | H131 | 45.6° | 60.0° |
| H112 | C11 | C12 | C13 | 149.6° | 180.0° |
| H112 | C11 | C12 | H122 | 85.2° | 60.0° |
| H112 | C11 | C12 | H121 | 24.4° | 60.1° |
| H111 | C11 | C12 | C13 | 40.2° | 59.9° |
| H111 | C11 | C12 | H122 | 165.4° | 180.0° |
| H111 | C11 | C12 | H121 | 85.1° | 60.0° |
| C13 | C12 | H122 | H121 | 121.9° | 120.0° |
| C12 | C13 | C14 | H132 | 125.3° | 120.0° |
| C12 | C13 | C14 | H131 | 125.3° | 120.1° |
| C12 | C13 | H132 | H131 | 123.8° | 120.0° |
| C12 | C13 | C14 | C15 | 77.2° | 60.0° |
| C12 | C13 | C14 | H142 | 48.1° | 60.0° |
| C12 | C13 | C14 | H141 | 157.6° | 179.9° |
| H122 | C12 | C13 | C14 | 45.6° | 60.0° |
| H122 | C12 | C13 | H132 | 79.7° | 60.0° |
| H122 | C12 | C13 | H131 | 170.8° | 180.0° |
| H121 | C12 | C13 | C14 | 155.1° | 180.0° |
| H121 | C12 | C13 | H132 | 29.8° | 60.0° |
| H121 | C12 | C13 | H131 | 79.6° | 60.0° |
| C14 | C13 | H132 | H131 | 123.8° | 120.0° |
| C13 | C14 | C15 | H142 | 125.2° | 120.0° |
| C13 | C14 | C15 | H141 | 125.2° | 120.1° |
| C13 | C14 | H142 | H141 | 122.5° | 120.0° |
| C13 | C14 | C15 | H152 | 41.7° | 60.0° |
| C13 | C14 | C15 | H151 | 151.2° | 180.0° |
| H132 | C13 | C14 | C15 | 157.5° | 180.0° |
| H132 | C13 | C14 | H142 | 77.2° | 60.0° |
| H132 | C13 | C14 | H141 | 32.3° | 60.0° |
| H131 | C13 | C14 | C15 | 48.1° | 60.0° |
| H131 | C13 | C14 | H142 | 173.4° | 180.0° |
| H131 | C13 | C14 | H141 | 77.2° | 60.0° |
| C15 | C14 | H142 | H141 | 122.5° | 120.0° |
| C14 | C15 | H152 | H151 | 118.5° | 120.0° |
| H142 | C14 | C15 | H152 | 167.0° | 180.0° |
| H142 | C14 | C15 | H151 | 83.5° | 60.0° |
| H141 | C14 | C15 | H152 | 83.5° | 60.1° |
| H141 | C14 | C15 | H151 | 26.0° | 59.9° |
