CG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H11 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C12 | sing | 1.48Å | 1.45Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.48Å | 1.50Å | |
| C4 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N6 | doub | 1.38Å | 1.42Å | |
| C5 | N7 | sing | 1.30Å | 1.44Å | |
| N6 | HN61 | sing | 0.97Å | 1.02Å | |
| N7 | HN71 | sing | 4.15Å | 1.02Å | |
| N7 | HN72 | sing | 0.97Å | 1.02Å | |
| C8 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | H81 | sing | 1.08Å | 1.10Å | |
| C9 | H91 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.54Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.51Å | 1.37Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | N13 | doub | 1.30Å | 1.42Å | |
| N13 | N14 | sing | 1.40Å | 1.52Å | |
| N14 | C15 | sing | 1.38Å | 1.37Å | |
| N14 | H141 | sing | 0.97Å | 1.02Å | |
| C15 | N16 | doub | 1.30Å | 1.35Å | |
| C15 | N17 | sing | 1.38Å | 1.35Å | |
| N16 | H161 | sing | 0.97Å | 1.02Å | |
| N17 | H171 | sing | 0.97Å | 1.02Å | |
| N17 | H172 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C9 | 117.7° | 120.4° |
| C2 | C1 | H11 | 120.9° | 119.8° |
| C1 | C2 | C3 | 121.3° | 119.5° |
| C1 | C2 | C12 | 129.8° | 129.9° |
| C9 | C1 | H11 | 121.4° | 119.8° |
| C1 | C9 | C8 | 121.2° | 120.3° |
| C1 | C9 | H91 | 118.7° | 119.8° |
| C3 | C2 | C12 | 108.8° | 110.6° |
| C2 | C3 | C4 | 121.7° | 119.8° |
| C2 | C3 | C10 | 109.3° | 109.7° |
| C2 | C12 | C11 | 108.7° | 108.1° |
| C2 | C12 | N13 | 121.7° | 126.0° |
| C4 | C3 | C10 | 129.0° | 130.4° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | C8 | 116.2° | 120.0° |
| C3 | C10 | C11 | 102.0° | 106.3° |
| C3 | C10 | H101 | 115.1° | 110.1° |
| C3 | C10 | H102 | 115.1° | 110.1° |
| C5 | C4 | C8 | 123.6° | 120.0° |
| C4 | C5 | N6 | 121.8° | 120.0° |
| C4 | C5 | N7 | 116.7° | 120.0° |
| C4 | C8 | C9 | 121.8° | 120.0° |
| C4 | C8 | H81 | 118.6° | 120.0° |
| N6 | C5 | N7 | 121.4° | 120.0° |
| C5 | N6 | HN61 | 113.6° | 120.0° |
| C5 | N7 | HN71 | 116.7° | 70.0° |
| C5 | N7 | HN72 | 109.6° | 120.0° |
| HN71 | N7 | HN72 | 109.6° | 170.0° |
| C9 | C8 | H81 | 119.6° | 120.0° |
| C8 | C9 | H91 | 120.2° | 119.9° |
| C11 | C10 | H101 | 115.0° | 110.0° |
| C11 | C10 | H102 | 115.0° | 110.0° |
| C10 | C11 | C12 | 111.1° | 105.2° |
| C10 | C11 | H111 | 111.6° | 110.3° |
| C10 | C11 | H112 | 111.6° | 110.3° |
| H101 | C10 | H102 | 95.4° | 110.1° |
| C12 | C11 | H111 | 111.6° | 110.3° |
| C12 | C11 | H112 | 111.6° | 110.3° |
| C11 | C12 | N13 | 129.2° | 125.9° |
| H111 | C11 | H112 | 98.8° | 110.3° |
| C12 | N13 | N14 | 110.0° | 120.1° |
| N13 | N14 | C15 | 122.8° | 120.0° |
| N13 | N14 | H141 | 107.5° | 120.0° |
| C15 | N14 | H141 | 107.4° | 120.0° |
| N14 | C15 | N16 | 121.3° | 120.0° |
| N14 | C15 | N17 | 120.5° | 120.0° |
| N16 | C15 | N17 | 118.1° | 120.0° |
| C15 | N16 | H161 | 116.2° | 120.0° |
| C15 | N17 | H171 | 120.6° | 120.0° |
| C15 | N17 | H172 | 108.3° | 120.0° |
| H171 | N17 | H172 | 108.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C9 | H11 | 180.0° | 179.8° |
| C1 | C2 | C3 | C12 | 179.8° | 179.2° |
| C1 | C2 | C3 | C4 | 1.2° | 0.6° |
| C1 | C2 | C3 | C10 | 179.8° | 179.7° |
| C2 | C1 | C9 | C8 | 2.0° | 0.2° |
| C2 | C1 | C9 | H91 | 178.0° | 179.7° |
| C1 | C2 | C12 | C11 | 178.7° | 179.6° |
| C1 | C2 | C12 | N13 | 5.7° | 0.7° |
| C9 | C1 | C2 | C3 | 1.8° | 0.6° |
| C9 | C1 | C2 | C12 | 177.9° | 179.6° |
| C1 | C9 | C8 | C4 | 0.8° | 0.0° |
| C1 | C9 | C8 | H91 | 180.0° | 180.0° |
| C1 | C9 | C8 | H81 | 179.2° | 180.0° |
| H11 | C1 | C2 | C3 | 178.2° | 179.7° |
| H11 | C1 | C2 | C12 | 2.1° | 0.6° |
| H11 | C1 | C9 | C8 | 178.0° | 180.0° |
| H11 | C1 | C9 | H91 | 2.0° | 0.1° |
| C2 | C3 | C4 | C10 | 178.2° | 179.6° |
| C2 | C3 | C4 | C5 | 177.4° | 179.7° |
| C2 | C3 | C4 | C8 | 4.0° | 0.3° |
| C2 | C3 | C10 | C11 | 1.6° | 0.3° |
| C2 | C3 | C10 | H101 | 123.6° | 119.5° |
| C2 | C3 | C10 | H102 | 126.8° | 118.9° |
| C3 | C2 | C12 | C11 | 1.1° | 0.5° |
| C3 | C2 | C12 | N13 | 174.0° | 179.8° |
| C12 | C2 | C3 | C4 | 179.0° | 179.8° |
| C12 | C2 | C3 | C10 | 0.4° | 0.5° |
| C2 | C12 | C11 | C10 | 2.1° | 0.3° |
| C2 | C12 | C11 | N13 | 172.3° | 179.7° |
| C2 | C12 | C11 | H111 | 127.4° | 119.2° |
| C2 | C12 | C11 | H112 | 123.2° | 118.7° |
| C2 | C12 | N13 | N14 | 156.9° | 179.7° |
| C3 | C4 | C5 | C8 | 178.5° | 180.0° |
| C3 | C4 | C5 | N6 | 22.6° | 180.0° |
| C3 | C4 | C5 | N7 | 159.4° | 0.0° |
| C3 | C4 | C8 | C9 | 3.8° | 0.0° |
| C3 | C4 | C8 | H81 | 176.3° | 180.0° |
| C4 | C3 | C10 | C11 | 180.0° | 179.9° |
| C4 | C3 | C10 | H101 | 54.7° | 60.9° |
| C4 | C3 | C10 | H102 | 54.8° | 60.7° |
| C10 | C3 | C4 | C5 | 0.8° | 0.1° |
| C10 | C3 | C4 | C8 | 177.8° | 179.9° |
| C3 | C10 | C11 | H101 | 125.3° | 119.2° |
| C3 | C10 | C11 | H102 | 125.3° | 119.2° |
| C3 | C10 | H101 | H102 | 120.9° | 121.6° |
| C3 | C10 | C11 | C12 | 2.3° | 0.0° |
| C3 | C10 | C11 | H111 | 127.5° | 118.9° |
| C3 | C10 | C11 | H112 | 123.0° | 118.9° |
| C4 | C5 | N6 | N7 | 177.9° | 179.9° |
| C4 | C5 | N6 | HN61 | 33.1° | 0.1° |
| C4 | C5 | N7 | HN71 | 180.0° | 0.0° |
| C4 | C5 | N7 | HN72 | 54.7° | 180.0° |
| C5 | C4 | C8 | C9 | 177.7° | 180.0° |
| C5 | C4 | C8 | H81 | 2.3° | 0.0° |
| C8 | C4 | C5 | N6 | 155.9° | 0.0° |
| C8 | C4 | C5 | N7 | 22.1° | 179.9° |
| C4 | C8 | C9 | H81 | 180.0° | 180.0° |
| C4 | C8 | C9 | H91 | 179.2° | 180.0° |
| N6 | C5 | N7 | HN71 | 2.0° | 180.0° |
| N6 | C5 | N7 | HN72 | 123.4° | 0.1° |
| N7 | C5 | N6 | HN61 | 149.0° | 180.0° |
| C5 | N7 | HN71 | HN72 | 125.3° | 179.9° |
| H81 | C8 | C9 | H91 | 0.8° | 0.0° |
| C11 | C10 | H101 | H102 | 120.9° | 121.5° |
| C10 | C11 | C12 | H111 | 125.2° | 118.9° |
| C10 | C11 | C12 | H112 | 125.3° | 118.9° |
| C10 | C11 | H111 | H112 | 117.6° | 122.1° |
| C10 | C11 | C12 | N13 | 174.4° | 180.0° |
| H101 | C10 | C11 | C12 | 123.0° | 119.2° |
| H101 | C10 | C11 | H111 | 2.3° | 0.3° |
| H101 | C10 | C11 | H112 | 111.8° | 121.8° |
| H102 | C10 | C11 | C12 | 127.6° | 119.2° |
| H102 | C10 | C11 | H111 | 107.2° | 121.8° |
| H102 | C10 | C11 | H112 | 2.3° | 0.3° |
| C12 | C11 | H111 | H112 | 117.5° | 122.1° |
| C11 | C12 | N13 | N14 | 14.5° | 0.0° |
| H111 | C11 | C12 | N13 | 60.3° | 61.1° |
| H112 | C11 | C12 | N13 | 49.1° | 61.0° |
| C12 | N13 | N14 | C15 | 170.1° | 180.0° |
| C12 | N13 | N14 | H141 | 64.7° | 0.0° |
| N13 | N14 | C15 | H141 | 125.2° | 180.0° |
| N13 | N14 | C15 | N16 | 121.5° | 0.0° |
| N13 | N14 | C15 | N17 | 54.5° | 180.0° |
| N14 | C15 | N16 | N17 | 176.1° | 180.0° |
| N14 | C15 | N16 | H161 | 123.0° | 180.0° |
| N14 | C15 | N17 | H171 | 180.0° | 0.1° |
| N14 | C15 | N17 | H172 | 54.8° | 179.8° |
| H141 | N14 | C15 | N16 | 113.3° | 180.0° |
| H141 | N14 | C15 | N17 | 70.7° | 0.0° |
| N16 | C15 | N17 | H171 | 3.9° | 179.9° |
| N16 | C15 | N17 | H172 | 121.3° | 0.2° |
| N17 | C15 | N16 | H161 | 53.1° | 0.0° |
| C15 | N17 | H171 | H172 | 125.3° | 179.9° |
