4MQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.31Å | 1.35Å | Aromatic |
| N1 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| C2 | N9 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.50Å | Aromatic |
| C3 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C8 | sing | 1.38Å | 1.42Å | |
| N3 | C9 | sing | 1.48Å | 1.46Å | |
| N3 | C12 | sing | 1.44Å | 1.47Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C8 | doub | 1.42Å | 1.51Å | Aromatic |
| N4 | C10 | sing | 1.48Å | 1.46Å | |
| N4 | C13 | sing | 1.47Å | 1.46Å | |
| N4 | C15 | sing | 1.44Å | 1.46Å | |
| C5 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C17 | doub | 1.36Å | 1.40Å | Aromatic |
| C8 | N9 | sing | 1.33Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.46Å | 1.52Å | |
| C12 | C16 | sing | 1.54Å | 1.52Å | |
| C15 | C16 | sing | 1.54Å | 1.52Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3 | 120.4° | 120.5° |
| N1 | C2 | N9 | 122.9° | 123.0° |
| N1 | C2 | H2 | 118.6° | 118.5° |
| N1 | C3 | C4 | 120.0° | 118.8° |
| N1 | C3 | C17 | 120.1° | 122.0° |
| C2 | N9 | C8 | 124.2° | 121.5° |
| N9 | C2 | H2 | 118.6° | 118.5° |
| C4 | C3 | C17 | 119.9° | 119.2° |
| C3 | C4 | C5 | 117.4° | 119.8° |
| C3 | C4 | C8 | 116.6° | 118.2° |
| C3 | C17 | C7 | 120.0° | 119.6° |
| C3 | C17 | H17 | 120.0° | 120.2° |
| C8 | N3 | C9 | 118.0° | 111.0° |
| C8 | N3 | C12 | 129.3° | 111.0° |
| N3 | C8 | C4 | 126.9° | 120.9° |
| N3 | C8 | N9 | 117.1° | 121.0° |
| C9 | N3 | C12 | 112.7° | 109.9° |
| N3 | C9 | C10 | 104.0° | 112.1° |
| N3 | C9 | H91C | 111.3° | 108.9° |
| N3 | C9 | H92C | 111.3° | 109.0° |
| N3 | C12 | C16 | 111.9° | 112.6° |
| N3 | C12 | H121 | 108.7° | 108.9° |
| N3 | C12 | H122 | 108.7° | 108.9° |
| C5 | C4 | C8 | 126.0° | 122.1° |
| C4 | C5 | C6 | 120.6° | 119.5° |
| C4 | C5 | H5 | 119.7° | 120.3° |
| C4 | C8 | N9 | 115.9° | 118.1° |
| C10 | N4 | C13 | 119.4° | 111.0° |
| C10 | N4 | C15 | 118.5° | 109.9° |
| N4 | C10 | C9 | 107.2° | 112.2° |
| N4 | C10 | H101 | 110.2° | 108.9° |
| N4 | C10 | H102 | 110.2° | 109.0° |
| C13 | N4 | C15 | 122.1° | 111.0° |
| N4 | C13 | H131 | 109.5° | 109.5° |
| N4 | C13 | H132 | 109.4° | 109.4° |
| N4 | C13 | H133 | 109.5° | 109.5° |
| N4 | C15 | C16 | 109.2° | 112.6° |
| N4 | C15 | H151 | 109.6° | 108.8° |
| N4 | C15 | H152 | 109.6° | 108.8° |
| C5 | C6 | C7 | 121.5° | 120.9° |
| C6 | C5 | H5 | 119.7° | 120.2° |
| C5 | C6 | H6 | 119.3° | 119.5° |
| C6 | C7 | C17 | 120.7° | 121.1° |
| C7 | C6 | H6 | 119.3° | 119.6° |
| C6 | C7 | H7 | 119.7° | 119.4° |
| C7 | C17 | H17 | 120.0° | 120.2° |
| C17 | C7 | H7 | 119.6° | 119.5° |
| C10 | C9 | H91C | 111.3° | 108.9° |
| C10 | C9 | H92C | 111.3° | 109.0° |
| C9 | C10 | H101 | 110.2° | 108.9° |
| C9 | C10 | H102 | 110.2° | 109.0° |
| C12 | C16 | C15 | 114.3° | 111.7° |
| C16 | C12 | H121 | 108.7° | 108.9° |
| C16 | C12 | H122 | 108.6° | 108.9° |
| C12 | C16 | H161 | 107.9° | 109.0° |
| C12 | C16 | H162 | 107.9° | 109.0° |
| C16 | C15 | H151 | 109.6° | 108.9° |
| C16 | C15 | H152 | 109.6° | 108.9° |
| C15 | C16 | H161 | 107.9° | 109.0° |
| C15 | C16 | H162 | 107.9° | 109.0° |
| H91C | C9 | H92C | 107.5° | 108.9° |
| H121 | C12 | H122 | 110.3° | 108.7° |
| H101 | C10 | H102 | 108.7° | 108.9° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.4° | 108.8° |
| H161 | C16 | H162 | 111.0° | 109.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N9 | H2 | 180.0° | 180.0° |
| C2 | N1 | C3 | C4 | 1.1° | 0.0° |
| C2 | N1 | C3 | C17 | 179.7° | 179.9° |
| N1 | C2 | N9 | C8 | 0.7° | 0.0° |
| C3 | N1 | C2 | N9 | 0.9° | 0.0° |
| N1 | C3 | C4 | C17 | 179.2° | 179.9° |
| N1 | C3 | C4 | C5 | 179.7° | 180.0° |
| N1 | C3 | C4 | C8 | 1.1° | 0.0° |
| N1 | C3 | C17 | C7 | 179.5° | 180.0° |
| C3 | N1 | C2 | H2 | 179.1° | 180.0° |
| N1 | C3 | C17 | H17 | 0.5° | 0.1° |
| C2 | N9 | C8 | N3 | 178.3° | 179.9° |
| C2 | N9 | C8 | C4 | 0.6° | 0.0° |
| C3 | C4 | C8 | N3 | 178.2° | 179.9° |
| C3 | C4 | C5 | C8 | 179.1° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C4 | C3 | C17 | C7 | 0.3° | 0.1° |
| C3 | C4 | C8 | N9 | 0.9° | 0.0° |
| C4 | C3 | C17 | H17 | 179.7° | 180.0° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| C17 | C3 | C4 | C5 | 0.5° | 0.1° |
| C17 | C3 | C4 | C8 | 179.7° | 179.9° |
| C3 | C17 | C7 | C6 | 0.2° | 0.0° |
| C3 | C17 | C7 | H17 | 180.0° | 179.9° |
| C3 | C17 | C7 | H7 | 179.7° | 180.0° |
| C8 | N3 | C9 | C12 | 177.3° | 123.2° |
| N3 | C8 | C4 | C5 | 2.7° | 0.0° |
| N3 | C8 | C4 | N9 | 177.4° | 179.9° |
| C8 | N3 | C9 | C10 | 101.6° | 156.5° |
| C8 | N3 | C12 | C16 | 82.7° | 142.5° |
| C8 | N3 | C9 | H91C | 138.4° | 82.8° |
| C8 | N3 | C9 | H92C | 18.4° | 35.8° |
| C8 | N3 | C12 | H121 | 37.3° | 21.7° |
| C8 | N3 | C12 | H122 | 157.3° | 96.7° |
| C9 | N3 | C8 | C4 | 149.4° | 119.9° |
| N3 | C9 | C10 | N4 | 65.3° | 60.6° |
| C9 | N3 | C8 | N9 | 27.9° | 60.0° |
| N3 | C9 | C10 | H91C | 120.0° | 120.7° |
| N3 | C9 | C10 | H92C | 120.0° | 120.7° |
| C9 | N3 | C12 | C16 | 100.4° | 94.4° |
| N3 | C9 | H91C | H92C | 122.2° | 118.7° |
| C9 | N3 | C12 | H121 | 139.6° | 144.8° |
| C9 | N3 | C12 | H122 | 19.5° | 26.5° |
| N3 | C9 | C10 | H101 | 54.7° | 60.0° |
| N3 | C9 | C10 | H102 | 174.7° | 178.7° |
| C12 | N3 | C8 | C4 | 27.3° | 117.5° |
| C12 | N3 | C8 | N9 | 155.4° | 62.5° |
| C12 | N3 | C9 | C10 | 81.1° | 80.3° |
| N3 | C12 | C16 | H121 | 120.0° | 120.8° |
| N3 | C12 | C16 | H122 | 120.0° | 120.8° |
| N3 | C12 | C16 | C15 | 55.5° | 41.1° |
| C12 | N3 | C9 | H91C | 38.9° | 40.3° |
| C12 | N3 | C9 | H92C | 158.9° | 159.0° |
| N3 | C12 | H121 | H122 | 119.0° | 118.4° |
| N3 | C12 | C16 | H161 | 64.5° | 79.5° |
| N3 | C12 | C16 | H162 | 175.5° | 161.6° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C5 | C4 | C8 | N9 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C8 | C4 | C5 | C6 | 179.7° | 180.0° |
| C8 | C4 | C5 | H5 | 0.3° | 0.1° |
| C10 | N4 | C13 | C15 | 179.1° | 122.6° |
| N4 | C10 | C9 | H101 | 120.0° | 120.7° |
| N4 | C10 | C9 | H102 | 120.0° | 120.7° |
| C10 | N4 | C15 | C16 | 86.2° | 94.3° |
| N4 | C10 | C9 | H91C | 54.7° | 60.0° |
| N4 | C10 | C9 | H92C | 174.7° | 178.7° |
| N4 | C10 | H101 | H102 | 120.9° | 118.7° |
| C10 | N4 | C13 | H131 | 180.0° | 64.0° |
| C10 | N4 | C13 | H132 | 60.0° | 176.1° |
| C10 | N4 | C13 | H133 | 60.0° | 56.0° |
| C10 | N4 | C15 | H151 | 153.8° | 144.8° |
| C10 | N4 | C15 | H152 | 33.8° | 26.5° |
| C13 | N4 | C10 | C9 | 85.3° | 156.5° |
| C13 | N4 | C15 | C16 | 94.6° | 142.5° |
| C13 | N4 | C10 | H101 | 154.7° | 82.9° |
| C13 | N4 | C10 | H102 | 34.7° | 35.8° |
| N4 | C13 | H131 | H132 | 120.0° | 119.9° |
| N4 | C13 | H131 | H133 | 120.0° | 120.0° |
| N4 | C13 | H132 | H133 | 120.0° | 120.0° |
| C13 | N4 | C15 | H151 | 25.3° | 21.7° |
| C13 | N4 | C15 | H152 | 145.3° | 96.7° |
| C15 | N4 | C10 | C9 | 95.6° | 80.3° |
| N4 | C15 | C16 | C12 | 14.7° | 41.1° |
| N4 | C15 | C16 | H151 | 120.0° | 120.8° |
| N4 | C15 | C16 | H152 | 120.0° | 120.8° |
| C15 | N4 | C10 | H101 | 24.4° | 40.3° |
| C15 | N4 | C10 | H102 | 144.4° | 159.0° |
| C15 | N4 | C13 | H131 | 0.9° | 58.6° |
| C15 | N4 | C13 | H132 | 120.9° | 61.4° |
| C15 | N4 | C13 | H133 | 119.1° | 178.6° |
| N4 | C15 | H151 | H152 | 120.1° | 118.4° |
| N4 | C15 | C16 | H161 | 134.8° | 161.6° |
| N4 | C15 | C16 | H162 | 105.3° | 79.5° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C17 | 0.4° | 0.0° |
| C5 | C6 | C7 | H7 | 179.6° | 180.0° |
| C6 | C7 | C17 | H7 | 180.0° | 179.9° |
| C6 | C7 | C17 | H17 | 179.8° | 180.0° |
| C7 | C6 | C5 | H5 | 179.4° | 179.9° |
| C17 | C7 | C6 | H6 | 179.6° | 180.0° |
| C8 | N9 | C2 | H2 | 179.4° | 180.0° |
| C10 | C9 | H91C | H92C | 122.2° | 118.7° |
| C9 | C10 | H101 | H102 | 120.9° | 118.7° |
| C12 | C16 | C15 | H161 | 120.0° | 120.6° |
| C12 | C16 | C15 | H162 | 120.0° | 120.6° |
| C16 | C12 | H121 | H122 | 119.0° | 118.5° |
| C12 | C16 | C15 | H151 | 134.7° | 161.9° |
| C12 | C16 | C15 | H152 | 105.3° | 79.7° |
| C12 | C16 | H161 | H162 | 118.0° | 118.9° |
| C15 | C16 | C12 | H121 | 175.5° | 161.9° |
| C15 | C16 | C12 | H122 | 64.5° | 79.7° |
| C16 | C15 | H151 | H152 | 120.1° | 118.5° |
| C15 | C16 | H161 | H162 | 118.0° | 118.9° |
| H17 | C17 | C7 | H7 | 0.3° | 0.1° |
| H91C | C9 | C10 | H101 | 174.7° | 179.3° |
| H91C | C9 | C10 | H102 | 65.3° | 60.7° |
| H92C | C9 | C10 | H101 | 65.3° | 60.7° |
| H92C | C9 | C10 | H102 | 54.7° | 57.9° |
| H121 | C12 | C16 | H161 | 55.5° | 41.3° |
| H121 | C12 | C16 | H162 | 64.5° | 77.5° |
| H122 | C12 | C16 | H161 | 175.5° | 159.7° |
| H122 | C12 | C16 | H162 | 55.5° | 40.8° |
| H5 | C5 | C6 | H6 | 0.6° | 0.1° |
| H131 | C13 | H132 | H133 | 120.0° | 120.0° |
| H151 | C15 | C16 | H161 | 105.3° | 77.6° |
| H151 | C15 | C16 | H162 | 14.7° | 41.3° |
| H152 | C15 | C16 | H161 | 14.7° | 40.9° |
| H152 | C15 | C16 | H162 | 134.7° | 159.7° |
| H6 | C6 | C7 | H7 | 0.4° | 0.0° |
