NW1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.39Å | Aromatic |
| C6 | O6 | sing | 1.35Å | 1.40Å | |
| C6 | C5 | sing | 1.47Å | 1.49Å | Aromatic |
| O6 | C1 | sing | 1.43Å | 1.45Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C3 | C11 | sing | 1.53Å | 1.54Å | |
| C3 | C7 | sing | 1.53Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C11 | C10 | sing | 1.53Å | 1.56Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C10 | C9 | sing | 1.53Å | 1.57Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C8 | C7 | sing | 1.53Å | 1.56Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C5 | N7 | sing | 1.32Å | 1.45Å | |
| C5 | C4 | doub | 1.47Å | 1.33Å | Aromatic |
| N7 | O8 | doub | 1.22Å | 1.24Å | |
| C4 | N9 | sing | 1.37Å | 1.30Å | |
| C4 | N3 | sing | 1.33Å | 1.47Å | Aromatic |
| N9 | H9N3 | sing | 0.97Å | 1.02Å | |
| N9 | H9N2 | sing | 0.97Å | 1.02Å | |
| N3 | C2 | doub | 1.32Å | 1.26Å | Aromatic |
| C2 | N2 | sing | 1.37Å | 1.31Å | |
| N2 | H22 | sing | 0.97Å | 1.02Å | |
| N2 | H21 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 120.0° | 121.7° |
| N1 | C6 | O6 | 117.3° | 121.0° |
| N1 | C6 | C5 | 121.4° | 118.0° |
| N1 | C2 | N3 | 118.2° | 123.9° |
| N1 | C2 | N2 | 116.9° | 118.1° |
| O6 | C6 | C5 | 121.3° | 121.0° |
| C6 | O6 | C1 | 114.8° | 106.8° |
| C6 | C5 | N7 | 115.3° | 121.6° |
| C6 | C5 | C4 | 116.6° | 116.8° |
| O6 | C1 | C3 | 105.3° | 109.5° |
| O6 | C1 | H12 | 113.8° | 109.5° |
| O6 | C1 | H11 | 113.8° | 109.5° |
| C3 | C1 | H12 | 113.8° | 109.5° |
| C3 | C1 | H11 | 113.8° | 109.5° |
| C1 | C3 | C11 | 112.7° | 109.5° |
| C1 | C3 | C7 | 112.7° | 109.5° |
| C1 | C3 | H3 | 105.6° | 109.5° |
| H12 | C1 | H11 | 96.7° | 109.4° |
| C11 | C3 | C7 | 111.7° | 109.4° |
| C11 | C3 | H3 | 106.8° | 109.4° |
| C3 | C11 | C10 | 109.2° | 109.5° |
| C3 | C11 | H112 | 112.3° | 109.5° |
| C3 | C11 | H111 | 112.3° | 109.5° |
| C7 | C3 | H3 | 106.8° | 109.5° |
| C3 | C7 | C8 | 108.7° | 109.5° |
| C3 | C7 | H72 | 112.5° | 109.5° |
| C3 | C7 | H71 | 112.5° | 109.4° |
| C10 | C11 | H112 | 112.3° | 109.5° |
| C10 | C11 | H111 | 112.3° | 109.5° |
| C11 | C10 | C9 | 108.6° | 109.5° |
| C11 | C10 | H102 | 112.5° | 109.5° |
| C11 | C10 | H101 | 112.5° | 109.5° |
| H112 | C11 | H111 | 98.1° | 109.4° |
| C9 | C10 | H102 | 112.5° | 109.5° |
| C9 | C10 | H101 | 112.5° | 109.4° |
| C10 | C9 | C8 | 107.1° | 109.4° |
| C10 | C9 | H92 | 113.1° | 109.5° |
| C10 | C9 | H91 | 113.1° | 109.5° |
| H102 | C10 | H101 | 98.0° | 109.4° |
| C8 | C9 | H92 | 113.1° | 109.5° |
| C8 | C9 | H91 | 113.1° | 109.4° |
| C9 | C8 | C7 | 106.6° | 109.5° |
| C9 | C8 | H82 | 113.3° | 109.5° |
| C9 | C8 | H81 | 113.2° | 109.5° |
| H92 | C9 | H91 | 97.3° | 109.5° |
| C7 | C8 | H82 | 113.3° | 109.5° |
| C7 | C8 | H81 | 113.3° | 109.5° |
| C8 | C7 | H72 | 112.5° | 109.5° |
| C8 | C7 | H71 | 112.5° | 109.5° |
| H82 | C8 | H81 | 97.2° | 109.4° |
| H72 | C7 | H71 | 97.9° | 109.4° |
| N7 | C5 | C4 | 128.1° | 121.6° |
| C5 | N7 | O8 | 117.9° | 120.0° |
| C5 | C4 | N9 | 122.3° | 121.0° |
| C5 | C4 | N3 | 117.0° | 117.9° |
| N9 | C4 | N3 | 120.7° | 121.0° |
| C4 | N9 | H9N3 | 122.3° | 120.0° |
| C4 | N9 | H9N2 | 107.6° | 120.0° |
| C4 | N3 | C2 | 126.7° | 121.6° |
| H9N3 | N9 | H9N2 | 107.7° | 120.0° |
| N3 | C2 | N2 | 124.9° | 118.0° |
| C2 | N2 | H22 | 116.9° | 120.0° |
| C2 | N2 | H21 | 109.5° | 120.0° |
| H22 | N2 | H21 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | O6 | C5 | 179.2° | 179.7° |
| N1 | C6 | O6 | C1 | 11.7° | 0.3° |
| N1 | C6 | C5 | N7 | 178.6° | 179.7° |
| N1 | C6 | C5 | C4 | 0.8° | 0.2° |
| C6 | N1 | C2 | N3 | 1.4° | 0.4° |
| C6 | N1 | C2 | N2 | 179.2° | 179.7° |
| C2 | N1 | C6 | O6 | 178.6° | 179.9° |
| C2 | N1 | C6 | C5 | 0.6° | 0.4° |
| N1 | C2 | N3 | C4 | 2.4° | 0.2° |
| N1 | C2 | N3 | N2 | 179.4° | 179.8° |
| N1 | C2 | N2 | H22 | 180.0° | 179.8° |
| N1 | C2 | N2 | H21 | 54.7° | 0.4° |
| C6 | O6 | C1 | C3 | 166.6° | 180.0° |
| C6 | O6 | C1 | H12 | 68.2° | 60.0° |
| C6 | O6 | C1 | H11 | 41.3° | 59.9° |
| O6 | C6 | C5 | N7 | 0.6° | 0.1° |
| O6 | C6 | C5 | C4 | 178.4° | 179.9° |
| C5 | C6 | O6 | C1 | 167.6° | 180.0° |
| C6 | C5 | N7 | C4 | 177.5° | 180.0° |
| C6 | C5 | N7 | O8 | 179.3° | 6.5° |
| C6 | C5 | C4 | N9 | 178.9° | 180.0° |
| C6 | C5 | C4 | N3 | 1.6° | 0.0° |
| O6 | C1 | C3 | H12 | 125.3° | 120.0° |
| O6 | C1 | C3 | H11 | 125.3° | 120.0° |
| O6 | C1 | H12 | H11 | 119.7° | 119.9° |
| O6 | C1 | C3 | C11 | 41.2° | 180.0° |
| O6 | C1 | C3 | C7 | 168.8° | 60.0° |
| O6 | C1 | C3 | H3 | 75.0° | 60.1° |
| C3 | C1 | H12 | H11 | 119.7° | 120.0° |
| C1 | C3 | C11 | C7 | 128.1° | 120.0° |
| C1 | C3 | C11 | H3 | 115.5° | 120.0° |
| C1 | C3 | C7 | H3 | 115.5° | 120.1° |
| C1 | C3 | C11 | C10 | 175.5° | NaN° |
| C1 | C3 | C11 | H112 | 50.2° | 60.0° |
| C1 | C3 | C11 | H111 | 59.2° | 60.0° |
| C1 | C3 | C7 | C8 | 173.2° | NaN° |
| C1 | C3 | C7 | H72 | 61.6° | 60.0° |
| C1 | C3 | C7 | H71 | 47.9° | 60.0° |
| H12 | C1 | C3 | C11 | 84.0° | 60.0° |
| H12 | C1 | C3 | C7 | 43.5° | 180.0° |
| H12 | C1 | C3 | H3 | 159.8° | 60.0° |
| H11 | C1 | C3 | C11 | 166.5° | 60.0° |
| H11 | C1 | C3 | C7 | 65.9° | 60.0° |
| H11 | C1 | C3 | H3 | 50.3° | 179.9° |
| C11 | C3 | C7 | H3 | 116.4° | 119.9° |
| C3 | C11 | C10 | H112 | 125.3° | 120.0° |
| C3 | C11 | C10 | H111 | 125.3° | 120.0° |
| C3 | C11 | H112 | H111 | 118.2° | 120.0° |
| C3 | C11 | C10 | C9 | 59.3° | 60.0° |
| C3 | C11 | C10 | H102 | 66.0° | 60.0° |
| C3 | C11 | C10 | H101 | 175.5° | 180.0° |
| C11 | C3 | C7 | C8 | 58.7° | 60.0° |
| C11 | C3 | C7 | H72 | 66.6° | 60.0° |
| C11 | C3 | C7 | H71 | 176.1° | 180.0° |
| C7 | C3 | C11 | C10 | 56.4° | 60.0° |
| C7 | C3 | C11 | H112 | 178.4° | 180.0° |
| C7 | C3 | C11 | H111 | 68.9° | 60.1° |
| C3 | C7 | C8 | C9 | 63.2° | 60.0° |
| C3 | C7 | C8 | H72 | 125.3° | 120.0° |
| C3 | C7 | C8 | H71 | 125.3° | 120.0° |
| C3 | C7 | C8 | H82 | 62.1° | 60.0° |
| C3 | C7 | C8 | H81 | 171.7° | 180.0° |
| C3 | C7 | H72 | H71 | 118.4° | 120.0° |
| H3 | C3 | C11 | C10 | 60.0° | 60.0° |
| H3 | C3 | C11 | H112 | 65.3° | 60.0° |
| H3 | C3 | C11 | H111 | 174.7° | 179.9° |
| H3 | C3 | C7 | C8 | 57.7° | 59.9° |
| H3 | C3 | C7 | H72 | 177.1° | 180.0° |
| H3 | C3 | C7 | H71 | 67.6° | 60.1° |
| C10 | C11 | H112 | H111 | 118.2° | 120.0° |
| C11 | C10 | C9 | H102 | 125.3° | 120.0° |
| C11 | C10 | C9 | H101 | 125.2° | 120.0° |
| C11 | C10 | H102 | H101 | 118.4° | 120.0° |
| C11 | C10 | C9 | C8 | 65.6° | 60.0° |
| C11 | C10 | C9 | H92 | 169.1° | 180.0° |
| C11 | C10 | C9 | H91 | 59.7° | 59.9° |
| H112 | C11 | C10 | C9 | 175.5° | 180.0° |
| H112 | C11 | C10 | H102 | 59.3° | 60.0° |
| H112 | C11 | C10 | H101 | 50.2° | 60.0° |
| H111 | C11 | C10 | C9 | 66.0° | 60.0° |
| H111 | C11 | C10 | H102 | 168.8° | 180.0° |
| H111 | C11 | C10 | H101 | 59.3° | 60.0° |
| C9 | C10 | H102 | H101 | 118.5° | 120.0° |
| C10 | C9 | C8 | H92 | 125.3° | 120.0° |
| C10 | C9 | C8 | H91 | 125.3° | 120.0° |
| C10 | C9 | H92 | H91 | 119.0° | 120.1° |
| C10 | C9 | C8 | C7 | 67.0° | 60.0° |
| C10 | C9 | C8 | H82 | 58.3° | 60.0° |
| C10 | C9 | C8 | H81 | 167.8° | 180.0° |
| H102 | C10 | C9 | C8 | 59.7° | 60.0° |
| H102 | C10 | C9 | H92 | 65.7° | 59.9° |
| H102 | C10 | C9 | H91 | 175.1° | 180.0° |
| H101 | C10 | C9 | C8 | 169.2° | 180.0° |
| H101 | C10 | C9 | H92 | 43.8° | 60.0° |
| H101 | C10 | C9 | H91 | 65.6° | 60.1° |
| C8 | C9 | H92 | H91 | 119.0° | 120.0° |
| C9 | C8 | C7 | H82 | 125.3° | 120.0° |
| C9 | C8 | C7 | H81 | 125.2° | 120.0° |
| C9 | C8 | H82 | H81 | 119.2° | 120.0° |
| C9 | C8 | C7 | H72 | 62.1° | 60.0° |
| C9 | C8 | C7 | H71 | 171.5° | 180.0° |
| H92 | C9 | C8 | C7 | 167.7° | 180.0° |
| H92 | C9 | C8 | H82 | 67.0° | 60.0° |
| H92 | C9 | C8 | H81 | 42.5° | 60.0° |
| H91 | C9 | C8 | C7 | 58.3° | 60.0° |
| H91 | C9 | C8 | H82 | 176.5° | 180.0° |
| H91 | C9 | C8 | H81 | 66.9° | 60.0° |
| C7 | C8 | H82 | H81 | 119.2° | 120.0° |
| C8 | C7 | H72 | H71 | 118.4° | 120.0° |
| H82 | C8 | C7 | H72 | 172.6° | 180.0° |
| H82 | C8 | C7 | H71 | 63.2° | 60.0° |
| H81 | C8 | C7 | H72 | 63.1° | 60.0° |
| H81 | C8 | C7 | H71 | 46.4° | 60.0° |
| N7 | C5 | C4 | N9 | 1.5° | 0.0° |
| N7 | C5 | C4 | N3 | 179.0° | 179.9° |
| C4 | C5 | N7 | O8 | 3.3° | 173.6° |
| C5 | C4 | N9 | N3 | 179.4° | 179.9° |
| C5 | C4 | N9 | H9N3 | 179.9° | 174.9° |
| C5 | C4 | N9 | H9N2 | 54.7° | 5.0° |
| C5 | C4 | N3 | C2 | 2.6° | 0.0° |
| C4 | N9 | H9N3 | H9N2 | 125.3° | 179.9° |
| N9 | C4 | N3 | C2 | 177.9° | 180.0° |
| N3 | C4 | N9 | H9N3 | 0.5° | 5.2° |
| N3 | C4 | N9 | H9N2 | 125.8° | 174.9° |
| C4 | N3 | C2 | N2 | 178.2° | 180.0° |
| N3 | C2 | N2 | H22 | 0.6° | 0.0° |
| N3 | C2 | N2 | H21 | 124.7° | 179.7° |
| C2 | N2 | H22 | H21 | 125.2° | 179.7° |
