CRM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O15 | doub | 1.22Å | 1.20Å | |
| C2 | N3 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | N1 | sing | 1.34Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.02Å | |
| C4 | N10 | sing | 1.36Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| N10 | C17 | sing | 1.46Å | 1.46Å | |
| N10 | C9 | sing | 1.35Å | 1.36Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | C20 | sing | 1.53Å | 1.56Å | |
| C18 | O19 | sing | 1.43Å | 1.44Å | |
| C18 | H18 | sing | 1.09Å | 1.12Å | |
| C20 | C22 | sing | 1.53Å | 1.56Å | |
| C20 | O21 | sing | 1.43Å | 1.45Å | |
| C20 | H20 | sing | 1.09Å | 1.12Å | |
| C22 | C25 | sing | 1.53Å | 1.55Å | |
| C22 | O23 | sing | 1.43Å | 1.44Å | |
| C22 | H22 | sing | 1.09Å | 1.11Å | |
| C25 | O26 | sing | 1.43Å | 1.45Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.11Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| C9 | O16 | doub | 1.22Å | 1.24Å | |
| C9 | C8 | sing | 1.42Å | 1.50Å | Aromatic |
| C8 | C11 | sing | 1.51Å | 1.53Å | |
| C8 | N7 | doub | 1.31Å | 1.30Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | O28 | sing | 1.34Å | 1.27Å | |
| C13 | O27 | doub | 1.21Å | 1.27Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å | |
| N7 | C5 | sing | 1.34Å | 1.46Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.50Å | Aromatic |
| C6 | O14 | doub | 1.22Å | 1.22Å | |
| C6 | N1 | sing | 1.35Å | 1.36Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C2 | N3 | 121.1° | 118.8° |
| O15 | C2 | N1 | 120.2° | 118.6° |
| N3 | C2 | N1 | 118.6° | 122.6° |
| C2 | N3 | C4 | 126.6° | 121.0° |
| C2 | N3 | H3 | 106.2° | 119.5° |
| C2 | N1 | C6 | 121.4° | 120.9° |
| C2 | N1 | H1 | 119.4° | 119.6° |
| C4 | N3 | H3 | 106.2° | 119.5° |
| N3 | C4 | N10 | 124.7° | 121.3° |
| N3 | C4 | C5 | 114.6° | 119.1° |
| N10 | C4 | C5 | 120.7° | 119.6° |
| C4 | N10 | C17 | 122.1° | 120.5° |
| C4 | N10 | C9 | 121.1° | 119.0° |
| C4 | C5 | N7 | 118.4° | 120.6° |
| C4 | C5 | C6 | 121.3° | 118.1° |
| C17 | N10 | C9 | 116.8° | 120.5° |
| N10 | C17 | C18 | 124.6° | 109.5° |
| N10 | C17 | H171 | 106.9° | 109.5° |
| N10 | C17 | H172 | 106.9° | 109.5° |
| N10 | C9 | O16 | 123.7° | 120.1° |
| N10 | C9 | C8 | 121.0° | 119.7° |
| C18 | C17 | H171 | 106.8° | 109.5° |
| C18 | C17 | H172 | 106.9° | 109.5° |
| C17 | C18 | C20 | 110.3° | 109.5° |
| C17 | C18 | O19 | 107.5° | 109.4° |
| C17 | C18 | H18 | 110.3° | 109.4° |
| H171 | C17 | H172 | 102.8° | 109.4° |
| C20 | C18 | O19 | 109.7° | 109.5° |
| C20 | C18 | H18 | 108.1° | 109.5° |
| C18 | C20 | C22 | 113.0° | 109.5° |
| C18 | C20 | O21 | 108.0° | 109.5° |
| C18 | C20 | H20 | 108.1° | 109.4° |
| O19 | C18 | H18 | 110.9° | 109.5° |
| C18 | O19 | H19 | 107.5° | 106.9° |
| C22 | C20 | O21 | 109.9° | 109.5° |
| C22 | C20 | H20 | 106.3° | 109.5° |
| C20 | C22 | C25 | 113.7° | 109.5° |
| C20 | C22 | O23 | 108.6° | 109.5° |
| C20 | C22 | H22 | 106.6° | 109.5° |
| O21 | C20 | H20 | 111.5° | 109.4° |
| C20 | O21 | H21 | 108.0° | 106.8° |
| C25 | C22 | O23 | 107.7° | 109.5° |
| C25 | C22 | H22 | 107.6° | 109.4° |
| C22 | C25 | O26 | 111.1° | 109.5° |
| C22 | C25 | H251 | 111.6° | 109.5° |
| C22 | C25 | H252 | 111.6° | 109.5° |
| O23 | C22 | H22 | 112.8° | 109.5° |
| C22 | O23 | H23 | 108.6° | 106.8° |
| O26 | C25 | H251 | 111.6° | 109.4° |
| O26 | C25 | H252 | 111.6° | 109.5° |
| C25 | O26 | H26 | 111.1° | 106.8° |
| H251 | C25 | H252 | 98.8° | 109.5° |
| O16 | C9 | C8 | 115.3° | 120.2° |
| C9 | C8 | C11 | 128.1° | 119.7° |
| C9 | C8 | N7 | 115.4° | 120.5° |
| C11 | C8 | N7 | 116.6° | 119.8° |
| C8 | C11 | C12 | 116.4° | 109.4° |
| C8 | C11 | H111 | 109.7° | 109.5° |
| C8 | C11 | H112 | 109.7° | 109.5° |
| C8 | N7 | C5 | 123.4° | 120.5° |
| C12 | C11 | H111 | 109.7° | 109.5° |
| C12 | C11 | H112 | 109.7° | 109.4° |
| C11 | C12 | C13 | 114.6° | 109.5° |
| C11 | C12 | H121 | 110.4° | 109.5° |
| C11 | C12 | H122 | 110.4° | 109.5° |
| H111 | C11 | H112 | 100.5° | 109.4° |
| C13 | C12 | H121 | 110.3° | 109.5° |
| C13 | C12 | H122 | 110.3° | 109.5° |
| C12 | C13 | O28 | 116.9° | 120.0° |
| C12 | C13 | O27 | 120.1° | 120.0° |
| H121 | C12 | H122 | 100.0° | 109.4° |
| O28 | C13 | O27 | 123.0° | 120.0° |
| C13 | O28 | H28 | 116.9° | 120.0° |
| N7 | C5 | C6 | 120.3° | 121.3° |
| C5 | C6 | O14 | 120.4° | 120.9° |
| C5 | C6 | N1 | 117.4° | 118.3° |
| O14 | C6 | N1 | 122.1° | 120.9° |
| C6 | N1 | H1 | 119.2° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C2 | N3 | N1 | 179.9° | 180.0° |
| O15 | C2 | N3 | C4 | 179.8° | 180.0° |
| O15 | C2 | N3 | H3 | 54.6° | 0.0° |
| O15 | C2 | N1 | C6 | 179.9° | 179.8° |
| O15 | C2 | N1 | H1 | 0.0° | 0.0° |
| C2 | N3 | C4 | H3 | 125.2° | 180.0° |
| C2 | N3 | C4 | N10 | 179.9° | 179.4° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| N3 | C2 | N1 | C6 | 0.0° | 0.3° |
| N3 | C2 | N1 | H1 | 179.9° | 179.9° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| N1 | C2 | N3 | H3 | 125.3° | 180.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.5° |
| C2 | N1 | C6 | O14 | 179.9° | 180.0° |
| C2 | N1 | C6 | H1 | 179.9° | 179.8° |
| N3 | C4 | N10 | C5 | 179.9° | 179.4° |
| N3 | C4 | N10 | C17 | 0.1° | 0.3° |
| N3 | C4 | N10 | C9 | 179.9° | 180.0° |
| N3 | C4 | C5 | N7 | 180.0° | 179.9° |
| N3 | C4 | C5 | C6 | 0.0° | 0.2° |
| H3 | N3 | C4 | N10 | 54.6° | 0.5° |
| H3 | N3 | C4 | C5 | 125.3° | 180.0° |
| C4 | N10 | C17 | C9 | 179.8° | 179.7° |
| C4 | N10 | C17 | C18 | 78.9° | 90.3° |
| C4 | N10 | C17 | H171 | 155.9° | 149.7° |
| C4 | N10 | C17 | H172 | 46.4° | 29.7° |
| C4 | N10 | C9 | O16 | 179.7° | 179.6° |
| C4 | N10 | C9 | C8 | 0.2° | 0.2° |
| N10 | C4 | C5 | N7 | 0.1° | 0.6° |
| N10 | C4 | C5 | C6 | 179.9° | 179.7° |
| C5 | C4 | N10 | C17 | 179.9° | 179.7° |
| C5 | C4 | N10 | C9 | 0.1° | 0.6° |
| C4 | C5 | N7 | C8 | 0.1° | 0.3° |
| C4 | C5 | N7 | C6 | 180.0° | 179.7° |
| C4 | C5 | C6 | O14 | 179.9° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.5° |
| N10 | C17 | C18 | H171 | 125.2° | 120.0° |
| N10 | C17 | C18 | H172 | 125.2° | 120.1° |
| N10 | C17 | H171 | H172 | 112.3° | 120.0° |
| N10 | C17 | C18 | C20 | 164.7° | 180.0° |
| N10 | C17 | C18 | O19 | 75.8° | 60.0° |
| N10 | C17 | C18 | H18 | 45.3° | 60.0° |
| C17 | N10 | C9 | O16 | 0.1° | 0.0° |
| C17 | N10 | C9 | C8 | 180.0° | 179.9° |
| C9 | N10 | C17 | C18 | 100.9° | 90.0° |
| C9 | N10 | C17 | H171 | 24.3° | 30.0° |
| C9 | N10 | C17 | H172 | 133.8° | 150.0° |
| N10 | C9 | O16 | C8 | 179.9° | 179.9° |
| N10 | C9 | C8 | C11 | 179.9° | 180.0° |
| N10 | C9 | C8 | N7 | 0.1° | 0.1° |
| C18 | C17 | H171 | H172 | 112.3° | 120.0° |
| C17 | C18 | C20 | O19 | 118.2° | 120.0° |
| C17 | C18 | C20 | H18 | 120.7° | 120.0° |
| C17 | C18 | O19 | H18 | 120.7° | 120.0° |
| C17 | C18 | C20 | C22 | 69.2° | 180.0° |
| C17 | C18 | C20 | O21 | 52.6° | 60.0° |
| C17 | C18 | C20 | H20 | 173.4° | 60.0° |
| C17 | C18 | O19 | H19 | 180.0° | 60.0° |
| H171 | C17 | C18 | C20 | 39.4° | 60.0° |
| H171 | C17 | C18 | O19 | 159.0° | 60.0° |
| H171 | C17 | C18 | H18 | 79.9° | 180.0° |
| H172 | C17 | C18 | C20 | 70.1° | 59.9° |
| H172 | C17 | C18 | O19 | 49.5° | 179.9° |
| H172 | C17 | C18 | H18 | 170.5° | 60.1° |
| C20 | C18 | O19 | H18 | 119.4° | 120.0° |
| C18 | C20 | C22 | O21 | 120.8° | 120.0° |
| C18 | C20 | C22 | H20 | 118.5° | 120.0° |
| C18 | C20 | O21 | H20 | 118.7° | 119.9° |
| C18 | C20 | C22 | C25 | 174.6° | 180.0° |
| C18 | C20 | C22 | O23 | 54.8° | 60.0° |
| C18 | C20 | C22 | H22 | 67.0° | 60.1° |
| C18 | C20 | O21 | H21 | 180.0° | 60.1° |
| C20 | C18 | O19 | H19 | 60.1° | 60.0° |
| O19 | C18 | C20 | C22 | 172.5° | 60.0° |
| O19 | C18 | C20 | O21 | 65.6° | 180.0° |
| O19 | C18 | C20 | H20 | 55.2° | 60.0° |
| H18 | C18 | C20 | C22 | 51.5° | 60.0° |
| H18 | C18 | C20 | O21 | 173.3° | 60.0° |
| H18 | C18 | C20 | H20 | 65.9° | 180.0° |
| H18 | C18 | O19 | H19 | 59.3° | 180.0° |
| C22 | C20 | O21 | H20 | 117.6° | 120.0° |
| C20 | C22 | C25 | O23 | 120.4° | 120.0° |
| C20 | C22 | C25 | H22 | 117.8° | 120.0° |
| C20 | C22 | O23 | H22 | 117.9° | 120.0° |
| C20 | C22 | C25 | O26 | 53.0° | 180.0° |
| C20 | C22 | C25 | H251 | 178.2° | 60.1° |
| C20 | C22 | C25 | H252 | 72.3° | 60.0° |
| C20 | C22 | O23 | H23 | 180.0° | 60.0° |
| C22 | C20 | O21 | H21 | 56.3° | 60.0° |
| O21 | C20 | C22 | C25 | 64.6° | 60.0° |
| O21 | C20 | C22 | O23 | 175.6° | 180.0° |
| O21 | C20 | C22 | H22 | 53.8° | 60.0° |
| H20 | C20 | C22 | C25 | 56.2° | 60.0° |
| H20 | C20 | C22 | O23 | 63.7° | 60.0° |
| H20 | C20 | C22 | H22 | 174.6° | 180.0° |
| H20 | C20 | O21 | H21 | 61.3° | 180.0° |
| C25 | C22 | O23 | H22 | 118.6° | 119.9° |
| C22 | C25 | O26 | H251 | 125.2° | 119.9° |
| C22 | C25 | O26 | H252 | 125.3° | 120.0° |
| C22 | C25 | H251 | H252 | 117.5° | 120.1° |
| C22 | C25 | O26 | H26 | 180.0° | 180.0° |
| C25 | C22 | O23 | H23 | 56.5° | 60.0° |
| O23 | C22 | C25 | O26 | 67.4° | 60.0° |
| O23 | C22 | C25 | H251 | 57.8° | 60.0° |
| O23 | C22 | C25 | H252 | 167.3° | 180.0° |
| H22 | C22 | C25 | O26 | 170.8° | 60.0° |
| H22 | C22 | C25 | H251 | 64.0° | 180.0° |
| H22 | C22 | C25 | H252 | 45.5° | 60.0° |
| H22 | C22 | O23 | H23 | 62.1° | 180.0° |
| O26 | C25 | H251 | H252 | 117.5° | 120.0° |
| H251 | C25 | O26 | H26 | 54.7° | 60.1° |
| H252 | C25 | O26 | H26 | 54.8° | 59.9° |
| O16 | C9 | C8 | C11 | 0.3° | 0.1° |
| O16 | C9 | C8 | N7 | 179.8° | 180.0° |
| C9 | C8 | C11 | N7 | 180.0° | 179.9° |
| C9 | C8 | C11 | C12 | 87.4° | 180.0° |
| C9 | C8 | C11 | H111 | 147.4° | 59.9° |
| C9 | C8 | C11 | H112 | 37.8° | 60.1° |
| C9 | C8 | N7 | C5 | 0.0° | 0.1° |
| C8 | C11 | C12 | H111 | 125.3° | 120.1° |
| C8 | C11 | C12 | H112 | 125.3° | 120.0° |
| C8 | C11 | H111 | H112 | 115.5° | 120.1° |
| C8 | C11 | C12 | C13 | 48.2° | 180.0° |
| C8 | C11 | C12 | H121 | 173.4° | 59.9° |
| C8 | C11 | C12 | H122 | 77.0° | 60.0° |
| C11 | C8 | N7 | C5 | 180.0° | 180.0° |
| N7 | C8 | C11 | C12 | 92.6° | 0.1° |
| N7 | C8 | C11 | H111 | 32.6° | 120.0° |
| N7 | C8 | C11 | H112 | 142.1° | 120.0° |
| C8 | N7 | C5 | C6 | 179.9° | 180.0° |
| C12 | C11 | H111 | H112 | 115.5° | 119.9° |
| C11 | C12 | C13 | H121 | 125.3° | 120.1° |
| C11 | C12 | C13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 116.2° | 120.0° |
| C11 | C12 | C13 | O28 | 103.6° | 180.0° |
| C11 | C12 | C13 | O27 | 75.3° | 0.0° |
| H111 | C11 | C12 | C13 | 77.0° | 59.9° |
| H111 | C11 | C12 | H121 | 48.2° | 180.0° |
| H111 | C11 | C12 | H122 | 157.7° | 60.0° |
| H112 | C11 | C12 | C13 | 173.5° | 60.0° |
| H112 | C11 | C12 | H121 | 61.3° | 60.0° |
| H112 | C11 | C12 | H122 | 48.2° | 180.0° |
| C13 | C12 | H121 | H122 | 116.1° | 119.9° |
| C12 | C13 | O28 | O27 | 178.8° | 180.0° |
| C12 | C13 | O28 | H28 | 180.0° | 180.0° |
| H121 | C12 | C13 | O28 | 131.2° | 59.9° |
| H121 | C12 | C13 | O27 | 50.0° | 120.1° |
| H122 | C12 | C13 | O28 | 21.7° | 60.0° |
| H122 | C12 | C13 | O27 | 159.5° | 120.0° |
| O27 | C13 | O28 | H28 | 1.3° | 0.1° |
| N7 | C5 | C6 | O14 | 0.1° | 0.3° |
| N7 | C5 | C6 | N1 | 179.9° | 179.8° |
| C5 | C6 | O14 | N1 | 179.8° | 179.5° |
| C5 | C6 | N1 | H1 | 179.9° | 179.7° |
| O14 | C6 | N1 | H1 | 0.1° | 0.2° |
