CB1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C | H1 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | N | sing | 1.48Å | 1.39Å | |
| C2 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.52Å | |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.08Å | |
| C5 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | N6 | sing | 1.40Å | 1.43Å | |
| C8 | N3 | sing | 1.48Å | 1.38Å | |
| N | O1 | doub | 1.22Å | 1.22Å | |
| N | O2 | sing | 1.22Å | 1.21Å | |
| C3 | N1 | sing | 1.35Å | 1.36Å | |
| C3 | O | doub | 1.22Å | 1.22Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| N6 | C7 | sing | 1.47Å | 1.49Å | |
| N6 | C9 | sing | 1.47Å | 1.49Å | |
| C7 | C9 | sing | 1.53Å | 1.51Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N3 | O3 | doub | 1.22Å | 1.22Å | |
| N3 | O4 | sing | 1.22Å | 1.22Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C8 | 122.6° | 120.2° |
| C1 | C | H1 | 118.7° | 119.9° |
| C | C1 | C2 | 118.3° | 120.0° |
| C | C1 | N | 118.5° | 120.0° |
| C8 | C | H1 | 118.7° | 119.9° |
| C | C8 | C5 | 118.3° | 120.2° |
| C | C8 | N3 | 120.0° | 119.9° |
| C2 | C1 | N | 123.2° | 120.0° |
| C1 | C2 | C4 | 119.1° | 119.8° |
| C1 | C2 | C3 | 122.6° | 120.2° |
| C1 | N | O1 | 117.7° | 120.0° |
| C1 | N | O2 | 119.2° | 120.1° |
| C4 | C2 | C3 | 118.2° | 120.1° |
| C2 | C4 | C5 | 121.8° | 119.8° |
| C2 | C4 | H41 | 119.1° | 120.1° |
| C2 | C3 | N1 | 120.4° | 120.0° |
| C2 | C3 | O | 118.2° | 120.0° |
| C5 | C4 | H41 | 119.1° | 120.1° |
| C4 | C5 | C8 | 119.7° | 120.0° |
| C4 | C5 | N6 | 119.5° | 120.0° |
| C8 | C5 | N6 | 120.7° | 120.0° |
| C5 | C8 | N3 | 121.8° | 119.9° |
| C5 | N6 | C7 | 119.9° | 106.7° |
| C5 | N6 | C9 | 119.3° | 106.7° |
| C8 | N3 | O3 | 118.2° | 120.0° |
| C8 | N3 | O4 | 118.6° | 119.9° |
| O1 | N | O2 | 123.1° | 120.0° |
| N1 | C3 | O | 121.4° | 120.0° |
| C3 | N1 | HN11 | 126.0° | 120.1° |
| C3 | N1 | HN12 | 108.0° | 120.0° |
| HN11 | N1 | HN12 | 126.0° | 119.9° |
| C7 | N6 | C9 | 61.0° | 62.8° |
| N6 | C7 | C9 | 59.5° | 58.6° |
| N6 | C7 | H71 | 136.2° | 117.6° |
| N6 | C7 | H72 | 131.2° | 117.6° |
| N6 | C9 | C7 | 59.5° | 58.6° |
| N6 | C9 | H91 | 136.3° | 117.6° |
| N6 | C9 | H92 | 131.2° | 117.7° |
| C9 | C7 | H71 | 136.3° | 117.6° |
| C9 | C7 | H72 | 131.2° | 117.7° |
| C7 | C9 | H91 | 136.3° | 117.6° |
| C7 | C9 | H92 | 131.2° | 117.7° |
| H71 | C7 | H72 | 74.4° | 115.7° |
| H91 | C9 | H92 | 74.3° | 115.8° |
| O3 | N3 | O4 | 123.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C8 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | N | 178.8° | 179.5° |
| C | C1 | C2 | C4 | 2.4° | 0.5° |
| C | C1 | C2 | C3 | 177.0° | 179.7° |
| C1 | C | C8 | C5 | 3.4° | 0.2° |
| C1 | C | C8 | N3 | 175.5° | 179.8° |
| C | C1 | N | O1 | 25.7° | 173.1° |
| C | C1 | N | O2 | 156.6° | 6.9° |
| C8 | C | C1 | C2 | 2.6° | 0.5° |
| C8 | C | C1 | N | 176.3° | 180.0° |
| C | C8 | C5 | C4 | 4.1° | 0.0° |
| C | C8 | C5 | N3 | 178.9° | 180.0° |
| C | C8 | C5 | N6 | 175.2° | 180.0° |
| C | C8 | N3 | O3 | 23.2° | 180.0° |
| C | C8 | N3 | O4 | 155.0° | 0.0° |
| H1 | C | C1 | C2 | 177.4° | 179.7° |
| H1 | C | C1 | N | 3.7° | 0.2° |
| H1 | C | C8 | C5 | 176.6° | 180.0° |
| H1 | C | C8 | N3 | 4.5° | 0.0° |
| C1 | C2 | C4 | C3 | 179.4° | 179.8° |
| C1 | C2 | C4 | C5 | 3.3° | 0.2° |
| C1 | C2 | C4 | H41 | 176.7° | 179.8° |
| C2 | C1 | N | O1 | 153.1° | 7.4° |
| C2 | C1 | N | O2 | 24.6° | 172.6° |
| C1 | C2 | C3 | N1 | 96.1° | 125.0° |
| C1 | C2 | C3 | O | 84.1° | 54.8° |
| N | C1 | C2 | C4 | 176.4° | 180.0° |
| N | C1 | C2 | C3 | 4.2° | 0.2° |
| C1 | N | O1 | O2 | 177.6° | 180.0° |
| C2 | C4 | C5 | H41 | 180.0° | 180.0° |
| C2 | C4 | C5 | C8 | 4.2° | 0.0° |
| C2 | C4 | C5 | N6 | 175.1° | 180.0° |
| C4 | C2 | C3 | N1 | 84.5° | 54.7° |
| C4 | C2 | C3 | O | 95.3° | 125.4° |
| C3 | C2 | C4 | C5 | 176.1° | 180.0° |
| C3 | C2 | C4 | H41 | 3.9° | 0.0° |
| C2 | C3 | N1 | O | 179.9° | 179.9° |
| C2 | C3 | N1 | HN11 | 0.0° | 180.0° |
| C2 | C3 | N1 | HN12 | 180.0° | 0.2° |
| C4 | C5 | C8 | N6 | 179.3° | 180.0° |
| C4 | C5 | C8 | N3 | 174.8° | 180.0° |
| C4 | C5 | N6 | C7 | 28.2° | 105.1° |
| C4 | C5 | N6 | C9 | 99.7° | 39.2° |
| H41 | C4 | C5 | C8 | 175.8° | 180.0° |
| H41 | C4 | C5 | N6 | 4.9° | 0.0° |
| C8 | C5 | N6 | C7 | 151.1° | 74.9° |
| C8 | C5 | N6 | C9 | 79.6° | 140.8° |
| C5 | C8 | N3 | O3 | 157.9° | 0.1° |
| C5 | C8 | N3 | O4 | 23.8° | 180.0° |
| N6 | C5 | C8 | N3 | 5.9° | 0.0° |
| C5 | N6 | C7 | C9 | 109.1° | 100.6° |
| C5 | N6 | C7 | H71 | 17.6° | 152.3° |
| C5 | N6 | C7 | H72 | 130.9° | 6.5° |
| C5 | N6 | C9 | H91 | 123.3° | 6.6° |
| C5 | N6 | C9 | H92 | 9.9° | 152.4° |
| C8 | N3 | O3 | O4 | 178.1° | 179.9° |
| C3 | N1 | HN11 | HN12 | 180.0° | 179.7° |
| O | C3 | N1 | HN11 | 179.8° | 0.1° |
| O | C3 | N1 | HN12 | 0.1° | 179.7° |
| N6 | C7 | C9 | H71 | 126.6° | 107.1° |
| N6 | C7 | C9 | H72 | 120.0° | 107.1° |
| N6 | C7 | H71 | H72 | 134.1° | 146.4° |
| C7 | N6 | C9 | H91 | 126.7° | 107.1° |
| C7 | N6 | C9 | H92 | 120.0° | 107.1° |
| N6 | C9 | H91 | H92 | 134.1° | 146.5° |
| C9 | C7 | H71 | H72 | 134.2° | 146.5° |
| C7 | C9 | H91 | H92 | 134.1° | 146.5° |
| H71 | C7 | C9 | H91 | 106.7° | 145.9° |
| H71 | C7 | C9 | H92 | 6.7° | 0.0° |
| H72 | C7 | C9 | H91 | 6.7° | 0.0° |
| H72 | C7 | C9 | H92 | 120.0° | 145.8° |
