A1H4V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.28Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C4A | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C4A | N3 | sing | 1.49Å | 1.43Å | |
| C4A | S1 | sing | 1.84Å | 1.88Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.51Å | |
| C5A | O4P | sing | 1.43Å | 1.47Å | |
| O4P | P | sing | 1.61Å | 1.65Å | |
| P | O1P | doub | 1.48Å | 1.51Å | |
| P | O2P | sing | 1.61Å | 1.53Å | |
| P | O3P | sing | 1.61Å | 1.52Å | |
| N3 | C7 | sing | 1.47Å | 1.45Å | |
| S1 | C9 | sing | 1.84Å | 1.88Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | C9 | sing | 1.54Å | 1.54Å | |
| C8 | O12 | sing | 1.34Å | 1.21Å | |
| C8 | O14 | doub | 1.21Å | 1.24Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.56Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C2A | H2A2 | sing | 1.09Å | 1.10Å | |
| C2A | H2A3 | sing | 1.09Å | 1.10Å | |
| C2A | H2A1 | sing | 1.09Å | 1.10Å | |
| O3 | H2 | sing | 0.97Å | 0.95Å | |
| C4A | H4A | sing | 1.09Å | 1.10Å | |
| C5A | H5A1 | sing | 1.09Å | 1.10Å | |
| C5A | H5A2 | sing | 1.09Å | 1.10Å | |
| O2P | H3 | sing | 0.97Å | 0.95Å | |
| O3P | H4 | sing | 0.97Å | 0.95Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| O12 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 119.7° | 121.8° |
| N1 | C2 | C2A | 116.1° | 119.7° |
| N1 | C2 | C3 | 121.7° | 120.7° |
| N1 | C6 | C5 | 122.8° | 120.9° |
| N1 | C6 | H6 | 118.6° | 119.5° |
| C2A | C2 | C3 | 122.2° | 119.7° |
| C2 | C2A | H2A2 | 109.5° | 109.5° |
| C2 | C2A | H2A3 | 109.5° | 109.5° |
| C2 | C2A | H2A1 | 109.5° | 109.5° |
| C2 | C3 | O3 | 118.1° | 120.5° |
| C2 | C3 | C4 | 119.7° | 119.1° |
| O3 | C3 | C4 | 121.6° | 120.4° |
| C3 | O3 | H2 | 109.5° | 114.0° |
| C3 | C4 | C4A | 122.4° | 120.8° |
| C3 | C4 | C5 | 117.4° | 118.4° |
| C4A | C4 | C5 | 120.2° | 120.8° |
| C4 | C4A | N3 | 109.1° | 111.2° |
| C4 | C4A | S1 | 119.9° | 111.1° |
| C4 | C4A | H4A | 109.7° | 111.0° |
| C4 | C5 | C6 | 118.4° | 119.2° |
| C4 | C5 | C5A | 122.7° | 120.4° |
| N3 | C4A | S1 | 101.2° | 100.9° |
| C4A | N3 | C7 | 104.8° | 111.0° |
| C4A | N3 | HN3 | 110.6° | 111.0° |
| N3 | C4A | H4A | 110.8° | 111.1° |
| C4A | S1 | C9 | 96.3° | 94.8° |
| S1 | C4A | H4A | 105.7° | 111.2° |
| C6 | C5 | C5A | 118.6° | 120.4° |
| C5 | C6 | H6 | 118.6° | 119.6° |
| C5 | C5A | O4P | 108.8° | 109.4° |
| C5 | C5A | H5A1 | 109.6° | 109.5° |
| C5 | C5A | H5A2 | 109.6° | 109.5° |
| C5A | O4P | P | 114.9° | 123.0° |
| O4P | C5A | H5A1 | 109.7° | 109.5° |
| O4P | C5A | H5A2 | 109.6° | 109.5° |
| O4P | P | O1P | 100.5° | 109.5° |
| O4P | P | O2P | 106.0° | 109.5° |
| O4P | P | O3P | 109.7° | 109.4° |
| O1P | P | O2P | 111.3° | 109.5° |
| O1P | P | O3P | 110.5° | 109.5° |
| O2P | P | O3P | 117.4° | 109.5° |
| P | O2P | H3 | 109.5° | 114.0° |
| P | O3P | H4 | 109.5° | 114.0° |
| N3 | C7 | C8 | 105.6° | 108.8° |
| N3 | C7 | C9 | 108.0° | 112.9° |
| C7 | N3 | HN3 | 110.6° | 111.0° |
| N3 | C7 | H7 | 110.8° | 108.8° |
| S1 | C9 | C7 | 91.6° | 103.5° |
| S1 | C9 | C10 | 111.8° | 110.6° |
| S1 | C9 | C11 | 118.9° | 110.6° |
| C8 | C7 | C9 | 113.0° | 108.8° |
| C7 | C8 | O12 | 119.3° | 120.0° |
| C7 | C8 | O14 | 113.5° | 120.0° |
| C8 | C7 | H7 | 109.8° | 108.8° |
| C7 | C9 | C10 | 103.0° | 110.6° |
| C7 | C9 | C11 | 119.4° | 110.6° |
| C9 | C7 | H7 | 109.6° | 108.6° |
| O12 | C8 | O14 | 126.7° | 120.0° |
| C8 | O12 | H5 | 109.5° | 117.0° |
| C10 | C9 | C11 | 110.1° | 110.7° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H101 | 109.4° | 109.5° |
| C9 | C10 | H102 | 109.5° | 109.4° |
| C9 | C11 | H11 | 109.5° | 109.5° |
| C9 | C11 | H111 | 109.5° | 109.4° |
| C9 | C11 | H112 | 109.5° | 109.5° |
| H10 | C10 | H101 | 109.5° | 109.4° |
| H10 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H2A2 | C2A | H2A3 | 109.5° | 109.5° |
| H2A2 | C2A | H2A1 | 109.5° | 109.4° |
| H2A3 | C2A | H2A1 | 109.5° | 109.5° |
| H5A1 | C5A | H5A2 | 109.5° | 109.5° |
| H11 | C11 | H111 | 109.4° | 109.5° |
| H11 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C2A | C3 | 178.5° | 179.9° |
| N1 | C2 | C3 | O3 | 174.5° | 179.9° |
| N1 | C2 | C3 | C4 | 3.3° | 0.1° |
| C2 | N1 | C6 | C5 | 0.5° | 0.1° |
| C2 | N1 | C6 | H6 | 179.5° | 180.0° |
| N1 | C2 | C2A | H2A2 | 0.0° | 89.9° |
| N1 | C2 | C2A | H2A3 | 120.0° | 150.1° |
| N1 | C2 | C2A | H2A1 | 120.0° | 30.0° |
| C6 | N1 | C2 | C2A | 178.6° | 180.0° |
| C6 | N1 | C2 | C3 | 0.1° | 0.1° |
| N1 | C6 | C5 | C4 | 3.9° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | C5A | 178.2° | 180.0° |
| C2A | C2 | C3 | O3 | 7.2° | 0.0° |
| C2A | C2 | C3 | C4 | 178.4° | 180.0° |
| C2 | C2A | H2A2 | H2A3 | 120.0° | 120.1° |
| C2 | C2A | H2A2 | H2A1 | 120.0° | 120.0° |
| C2 | C2A | H2A3 | H2A1 | 120.0° | 120.1° |
| C2 | C3 | O3 | C4 | 171.0° | 180.0° |
| C2 | C3 | C4 | C4A | 176.8° | 180.0° |
| C2 | C3 | C4 | C5 | 6.4° | 0.0° |
| C3 | C2 | C2A | H2A2 | 178.5° | 90.0° |
| C3 | C2 | C2A | H2A3 | 58.5° | 30.0° |
| C3 | C2 | C2A | H2A1 | 61.5° | 150.1° |
| C2 | C3 | O3 | H2 | 180.0° | 90.0° |
| O3 | C3 | C4 | C4A | 5.9° | 0.0° |
| O3 | C3 | C4 | C5 | 177.4° | 180.0° |
| C3 | C4 | C4A | C5 | 176.7° | 180.0° |
| C3 | C4 | C4A | N3 | 12.5° | 61.7° |
| C3 | C4 | C4A | S1 | 103.5° | 49.8° |
| C3 | C4 | C5 | C6 | 6.7° | 0.1° |
| C3 | C4 | C5 | C5A | 179.2° | 180.0° |
| C4 | C3 | O3 | H2 | 9.0° | 90.0° |
| C3 | C4 | C4A | H4A | 134.0° | 174.0° |
| C4 | C4A | N3 | S1 | 127.4° | 117.9° |
| C4 | C4A | N3 | H4A | 120.9° | 124.1° |
| C4 | C4A | S1 | H4A | 124.4° | 124.1° |
| C4A | C4 | C5 | C6 | 176.5° | 180.0° |
| C4A | C4 | C5 | C5A | 2.4° | 0.0° |
| C4 | C4A | N3 | C7 | 165.9° | 160.4° |
| C4 | C4A | S1 | C9 | 125.5° | 152.6° |
| C4 | C4A | N3 | HN3 | 46.7° | 36.4° |
| C5 | C4 | C4A | N3 | 164.2° | 118.3° |
| C5 | C4 | C4A | S1 | 79.8° | 130.2° |
| C4 | C5 | C6 | C5A | 174.3° | 180.0° |
| C4 | C5 | C5A | O4P | 96.2° | 175.0° |
| C4 | C5 | C6 | H6 | 176.1° | 179.9° |
| C5 | C4 | C4A | H4A | 42.6° | 6.0° |
| C4 | C5 | C5A | H5A1 | 143.9° | 55.0° |
| C4 | C5 | C5A | H5A2 | 23.7° | 65.1° |
| N3 | C4A | S1 | H4A | 115.6° | 117.9° |
| C4A | N3 | C7 | HN3 | 119.3° | 124.0° |
| N3 | C4A | S1 | C9 | 5.5° | 34.6° |
| C4A | N3 | C7 | C8 | 170.1° | 152.7° |
| C4A | N3 | C7 | C9 | 68.7° | 31.9° |
| C4A | N3 | C7 | H7 | 51.3° | 88.8° |
| S1 | C4A | N3 | C7 | 38.6° | 42.5° |
| C4A | S1 | C9 | C7 | 26.2° | 18.3° |
| C4A | S1 | C9 | C10 | 130.9° | 100.2° |
| C4A | S1 | C9 | C11 | 99.0° | 136.8° |
| S1 | C4A | N3 | HN3 | 80.7° | 81.5° |
| C6 | C5 | C5A | O4P | 89.7° | 5.1° |
| C6 | C5 | C5A | H5A1 | 30.2° | 125.0° |
| C6 | C5 | C5A | H5A2 | 150.4° | 114.9° |
| C5 | C5A | O4P | H5A1 | 119.9° | 120.0° |
| C5 | C5A | O4P | H5A2 | 119.9° | 119.9° |
| C5 | C5A | O4P | P | 167.9° | 180.0° |
| C5A | C5 | C6 | H6 | 1.8° | 0.1° |
| C5 | C5A | H5A1 | H5A2 | 120.3° | 120.0° |
| C5A | O4P | P | O1P | 158.4° | 55.0° |
| C5A | O4P | P | O2P | 42.5° | 65.0° |
| C5A | O4P | P | O3P | 85.2° | 175.0° |
| O4P | C5A | H5A1 | H5A2 | 120.3° | 120.0° |
| O4P | P | O1P | O2P | 111.9° | 120.0° |
| O4P | P | O1P | O3P | 115.8° | 120.0° |
| O4P | P | O2P | O3P | 122.9° | 120.0° |
| P | O4P | C5A | H5A1 | 72.2° | 60.0° |
| P | O4P | C5A | H5A2 | 48.0° | 60.0° |
| O4P | P | O2P | H3 | 108.3° | 60.0° |
| O4P | P | O3P | H4 | 109.9° | 180.0° |
| O1P | P | O2P | O3P | 128.7° | 120.0° |
| O1P | P | O2P | H3 | 0.0° | 180.0° |
| O1P | P | O3P | H4 | 0.0° | 60.0° |
| O2P | P | O3P | H4 | 129.1° | 60.0° |
| O3P | P | O2P | H3 | 128.8° | 60.0° |
| N3 | C7 | C9 | S1 | 55.7° | 3.9° |
| N3 | C7 | C8 | C9 | 117.8° | 123.3° |
| N3 | C7 | C8 | H7 | 119.5° | 118.5° |
| N3 | C7 | C9 | H7 | 120.8° | 120.8° |
| N3 | C7 | C8 | O12 | 151.7° | 161.4° |
| N3 | C7 | C8 | O14 | 35.6° | 18.5° |
| N3 | C7 | C9 | C10 | 168.5° | 122.3° |
| N3 | C7 | C9 | C11 | 69.1° | 114.6° |
| C7 | N3 | C4A | H4A | 73.2° | 75.5° |
| S1 | C9 | C7 | C8 | 172.1° | 124.8° |
| S1 | C9 | C7 | C10 | 112.9° | 118.5° |
| S1 | C9 | C7 | C11 | 124.8° | 118.5° |
| S1 | C9 | C10 | C11 | 134.5° | 122.9° |
| S1 | C9 | C7 | H7 | 65.1° | 116.9° |
| S1 | C9 | C10 | H10 | 180.0° | 54.1° |
| S1 | C9 | C10 | H101 | 60.0° | 65.9° |
| S1 | C9 | C10 | H102 | 60.0° | 174.1° |
| C9 | S1 | C4A | H4A | 110.1° | 83.3° |
| S1 | C9 | C11 | H11 | 180.0° | 174.1° |
| S1 | C9 | C11 | H111 | 60.0° | 65.9° |
| S1 | C9 | C11 | H112 | 60.0° | 54.0° |
| C8 | C7 | C9 | H7 | 122.7° | 118.3° |
| C7 | C8 | O12 | O14 | 171.6° | 179.9° |
| C8 | C7 | C9 | C10 | 75.0° | 116.8° |
| C8 | C7 | C9 | C11 | 47.3° | 6.3° |
| C8 | C7 | N3 | HN3 | 70.6° | 28.8° |
| C7 | C8 | O12 | H5 | 171.6° | 180.0° |
| C9 | C7 | C8 | O12 | 90.5° | 75.2° |
| C9 | C7 | C8 | O14 | 82.2° | 104.9° |
| C7 | C9 | C10 | C11 | 128.4° | 123.0° |
| C9 | C7 | N3 | HN3 | 50.6° | 92.1° |
| C7 | C9 | C10 | H10 | 82.9° | 60.0° |
| C7 | C9 | C10 | H101 | 37.1° | 180.0° |
| C7 | C9 | C10 | H102 | 157.1° | 60.0° |
| C7 | C9 | C11 | H11 | 69.7° | 60.0° |
| C7 | C9 | C11 | H111 | 170.3° | 180.0° |
| C7 | C9 | C11 | H112 | 50.4° | 60.0° |
| O12 | C8 | C7 | H7 | 32.2° | 43.0° |
| O14 | C8 | C7 | H7 | 155.1° | 136.9° |
| O14 | C8 | O12 | H5 | 0.0° | 0.1° |
| C10 | C9 | C7 | H7 | 47.7° | 1.5° |
| C9 | C10 | H10 | H101 | 120.0° | 120.0° |
| C9 | C10 | H10 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H102 | 120.0° | 120.0° |
| C10 | C9 | C11 | H11 | 49.1° | 63.0° |
| C10 | C9 | C11 | H111 | 70.9° | 57.0° |
| C10 | C9 | C11 | H112 | 169.1° | 177.0° |
| C11 | C9 | C7 | H7 | 170.1° | 124.6° |
| C11 | C9 | C10 | H10 | 45.5° | 177.0° |
| C11 | C9 | C10 | H101 | 165.5° | 57.0° |
| C11 | C9 | C10 | H102 | 74.5° | 63.0° |
| C9 | C11 | H11 | H111 | 120.0° | 120.0° |
| C9 | C11 | H11 | H112 | 120.0° | 120.0° |
| C9 | C11 | H111 | H112 | 120.0° | 120.0° |
| HN3 | N3 | C7 | H7 | 170.6° | 147.2° |
| HN3 | N3 | C4A | H4A | 167.6° | 160.6° |
| H10 | C10 | H101 | H102 | 120.0° | 120.1° |
| H2A2 | C2A | H2A3 | H2A1 | 120.0° | 119.9° |
| H11 | C11 | H111 | H112 | 120.0° | 120.0° |
