A1B4N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.44Å | |
| O | C1 | sing | 1.36Å | 1.36Å | |
| C1 | N | doub | 1.32Å | 1.32Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | S | sing | 1.66Å | 1.66Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| O2 | S | doub | 1.42Å | 1.43Å | |
| S | N2 | sing | 1.66Å | 1.62Å | |
| N2 | C6 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| N3 | C10 | sing | 1.35Å | 1.33Å | |
| C10 | O3 | doub | 1.21Å | 1.24Å | |
| C11 | C9 | sing | 1.53Å | 1.53Å | |
| N2 | C11 | sing | 1.47Å | 1.48Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.7° | 117.0° |
| O | C | H2 | 109.5° | 109.4° |
| O | C | H1 | 109.5° | 109.4° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | N | 121.8° | 119.8° |
| O | C1 | C5 | 115.6° | 119.7° |
| C1 | N | C2 | 117.5° | 121.7° |
| N | C1 | C5 | 122.5° | 120.5° |
| N | C2 | C3 | 123.9° | 121.0° |
| N | C2 | H4 | 118.0° | 119.5° |
| C2 | C3 | C4 | 118.5° | 119.4° |
| C2 | C3 | H5 | 120.8° | 120.3° |
| C3 | C2 | H4 | 118.0° | 119.5° |
| C3 | C4 | C5 | 118.2° | 118.4° |
| C3 | C4 | H6 | 120.9° | 120.8° |
| C4 | C3 | H5 | 120.7° | 120.3° |
| C4 | C5 | C1 | 119.3° | 119.0° |
| C4 | C5 | N1 | 121.6° | 120.5° |
| C5 | C4 | H6 | 120.9° | 120.8° |
| C1 | C5 | N1 | 119.0° | 120.5° |
| C5 | N1 | S | 120.2° | 120.0° |
| C5 | N1 | H7 | 106.7° | 120.0° |
| N1 | S | O1 | 113.5° | 106.4° |
| N1 | S | O2 | 105.7° | 106.4° |
| N1 | S | N2 | 105.5° | 107.2° |
| S | N1 | H7 | 106.7° | 120.0° |
| O1 | S | O2 | 119.0° | 123.1° |
| O1 | S | N2 | 106.9° | 106.4° |
| O2 | S | N2 | 105.2° | 106.4° |
| S | N2 | C6 | 119.2° | 120.7° |
| S | N2 | C11 | 120.8° | 120.6° |
| N2 | C6 | C7 | 116.2° | 108.8° |
| C6 | N2 | C11 | 116.1° | 118.7° |
| N2 | C6 | H8 | 107.8° | 109.5° |
| N2 | C6 | H9 | 107.7° | 109.7° |
| C6 | C7 | C8 | 111.1° | 109.3° |
| C7 | C6 | H8 | 107.7° | 109.5° |
| C7 | C6 | H9 | 107.8° | 109.6° |
| C6 | C7 | H10 | 109.1° | 109.5° |
| C6 | C7 | H11 | 109.1° | 109.5° |
| C7 | C8 | C9 | 109.5° | 109.5° |
| C8 | C7 | H10 | 109.1° | 109.5° |
| C8 | C7 | H11 | 109.0° | 109.5° |
| C7 | C8 | H12 | 109.5° | 109.5° |
| C7 | C8 | H13 | 109.5° | 109.5° |
| C8 | C9 | C10 | 112.8° | 109.5° |
| C8 | C9 | C11 | 110.4° | 109.4° |
| C9 | C8 | H12 | 109.5° | 109.4° |
| C9 | C8 | H13 | 109.4° | 109.5° |
| C8 | C9 | H | 109.4° | 109.5° |
| C9 | C10 | N3 | 115.6° | 120.0° |
| C9 | C10 | O3 | 121.3° | 120.0° |
| C10 | C9 | C11 | 105.2° | 109.5° |
| C10 | C9 | H | 109.5° | 109.5° |
| N3 | C10 | O3 | 122.7° | 120.0° |
| C10 | N3 | H14 | 120.0° | 120.0° |
| C10 | N3 | H15 | 120.0° | 120.0° |
| C9 | C11 | N2 | 111.7° | 108.8° |
| C11 | C9 | H | 109.4° | 109.5° |
| C9 | C11 | H16 | 108.9° | 109.5° |
| C9 | C11 | H17 | 108.9° | 109.6° |
| N2 | C11 | H16 | 108.9° | 109.6° |
| N2 | C11 | H17 | 108.9° | 109.7° |
| H14 | N3 | H15 | 120.0° | 120.0° |
| H8 | C6 | H9 | 109.5° | 109.6° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.4° | 109.6° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | N | 12.5° | 0.0° |
| C | O | C1 | C5 | 170.7° | 180.0° |
| O | C | H2 | H1 | 120.0° | 119.9° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | N | C5 | 176.6° | 180.0° |
| O | C1 | N | C2 | 175.3° | 179.5° |
| O | C1 | C5 | C4 | 173.9° | 180.0° |
| O | C1 | C5 | N1 | 7.2° | 0.0° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 180.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| C1 | N | C2 | C3 | 1.3° | 0.8° |
| N | C1 | C5 | C4 | 2.9° | 0.0° |
| N | C1 | C5 | N1 | 176.0° | 180.0° |
| C1 | N | C2 | H4 | 178.8° | 179.8° |
| N | C2 | C3 | H4 | 180.0° | 179.4° |
| N | C2 | C3 | C4 | 2.2° | 0.6° |
| C2 | N | C1 | C5 | 1.3° | 0.5° |
| N | C2 | C3 | H5 | 177.8° | 179.5° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C2 | C3 | C4 | H6 | 179.5° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C1 | 1.9° | 0.2° |
| C3 | C4 | C5 | N1 | 177.0° | 179.8° |
| C4 | C3 | C2 | H4 | 177.9° | 180.0° |
| C4 | C5 | C1 | N1 | 178.9° | 180.0° |
| C4 | C5 | N1 | S | 54.3° | 35.0° |
| C4 | C5 | N1 | H7 | 175.8° | 145.3° |
| C5 | C4 | C3 | H5 | 179.5° | 180.0° |
| C1 | C5 | N1 | S | 124.6° | 145.0° |
| C1 | C5 | N1 | H7 | 3.1° | 34.7° |
| C1 | C5 | C4 | H6 | 178.1° | 180.0° |
| C5 | N1 | S | H7 | 121.5° | 179.7° |
| C5 | N1 | S | O1 | 31.1° | 178.2° |
| C5 | N1 | S | O2 | 163.3° | 48.8° |
| C5 | N1 | S | N2 | 85.6° | 64.7° |
| N1 | C5 | C4 | H6 | 3.0° | 0.0° |
| N1 | S | O1 | O2 | 125.3° | 123.0° |
| N1 | S | O1 | N2 | 115.9° | 114.1° |
| N1 | S | O2 | N2 | 111.4° | 114.1° |
| N1 | S | N2 | C6 | 47.8° | 90.0° |
| N1 | S | N2 | C11 | 155.5° | 90.0° |
| O1 | S | O2 | N2 | 119.7° | 122.9° |
| O1 | S | N2 | C6 | 168.8° | 23.6° |
| O1 | S | N2 | C11 | 34.5° | 156.4° |
| O1 | S | N1 | H7 | 90.4° | 1.4° |
| O2 | S | N2 | C6 | 63.8° | 156.5° |
| O2 | S | N2 | C11 | 93.0° | 23.6° |
| O2 | S | N1 | H7 | 41.7° | 131.5° |
| S | N2 | C6 | C11 | 157.8° | 180.0° |
| S | N2 | C6 | C7 | 161.2° | 126.4° |
| S | N2 | C11 | C9 | 156.7° | 126.4° |
| N2 | S | N1 | H7 | 152.9° | 115.0° |
| S | N2 | C6 | H8 | 77.9° | 6.6° |
| S | N2 | C6 | H9 | 40.2° | 113.7° |
| S | N2 | C11 | H16 | 82.9° | 113.9° |
| S | N2 | C11 | H17 | 36.4° | 6.5° |
| N2 | C6 | C7 | H8 | 121.0° | 119.7° |
| N2 | C6 | C7 | H9 | 121.0° | 120.0° |
| N2 | C6 | C7 | C8 | 44.8° | 54.7° |
| C6 | N2 | C11 | C9 | 45.9° | 53.6° |
| N2 | C6 | H8 | H9 | 116.9° | 120.4° |
| N2 | C6 | C7 | H10 | 165.1° | 174.6° |
| N2 | C6 | C7 | H11 | 75.4° | 65.2° |
| C6 | N2 | C11 | H16 | 74.5° | 66.1° |
| C6 | N2 | C11 | H17 | 166.2° | 173.5° |
| C6 | C7 | C8 | H10 | 120.3° | 119.9° |
| C6 | C7 | C8 | H11 | 120.2° | 120.0° |
| C6 | C7 | C8 | C9 | 54.5° | 61.4° |
| C7 | C6 | N2 | C11 | 41.0° | 53.7° |
| C7 | C6 | H8 | H9 | 117.0° | 120.3° |
| C6 | C7 | H10 | H11 | 119.2° | 120.1° |
| C6 | C7 | C8 | H12 | 65.5° | 58.6° |
| C6 | C7 | C8 | H13 | 174.5° | 178.6° |
| C7 | C8 | C9 | H12 | 120.0° | 120.0° |
| C7 | C8 | C9 | H13 | 120.0° | 120.0° |
| C7 | C8 | C9 | C10 | 178.6° | 178.7° |
| C7 | C8 | C9 | C11 | 61.2° | 61.4° |
| C8 | C7 | C6 | H8 | 76.1° | 174.4° |
| C8 | C7 | C6 | H9 | 165.8° | 65.3° |
| C8 | C7 | H10 | H11 | 119.2° | 120.1° |
| C7 | C8 | H12 | H13 | 120.0° | 120.0° |
| C7 | C8 | C9 | H | 59.3° | 58.6° |
| C8 | C9 | C10 | C11 | 120.4° | 119.9° |
| C8 | C9 | C10 | H | 122.1° | 120.0° |
| C8 | C9 | C10 | N3 | 124.6° | 60.0° |
| C8 | C9 | C10 | O3 | 62.1° | 120.0° |
| C8 | C9 | C11 | H | 120.5° | 120.0° |
| C8 | C9 | C11 | N2 | 56.2° | 54.6° |
| C9 | C8 | C7 | H10 | 174.8° | 178.7° |
| C9 | C8 | C7 | H11 | 65.7° | 58.6° |
| C9 | C8 | H12 | H13 | 120.0° | 120.0° |
| C8 | C9 | C11 | H16 | 64.1° | 65.1° |
| C8 | C9 | C11 | H17 | 176.6° | 174.6° |
| C9 | C10 | N3 | O3 | 173.2° | 180.0° |
| C10 | C9 | C11 | H | 117.6° | 120.0° |
| C10 | C9 | C11 | N2 | 178.2° | 174.6° |
| C9 | C10 | N3 | H14 | 173.2° | 180.0° |
| C9 | C10 | N3 | H15 | 6.8° | 0.0° |
| C10 | C9 | C8 | H12 | 58.6° | 61.3° |
| C10 | C9 | C8 | H13 | 61.4° | 58.7° |
| C10 | C9 | C11 | H16 | 57.9° | 54.8° |
| C10 | C9 | C11 | H17 | 61.5° | 65.5° |
| N3 | C10 | C9 | C11 | 115.0° | 179.9° |
| C10 | N3 | H14 | H15 | 180.0° | 180.0° |
| N3 | C10 | C9 | H | 2.5° | 60.1° |
| O3 | C10 | C9 | C11 | 58.3° | 0.2° |
| O3 | C10 | N3 | H14 | 0.0° | 0.0° |
| O3 | C10 | N3 | H15 | 180.0° | 180.0° |
| O3 | C10 | C9 | H | 175.8° | 119.9° |
| C9 | C11 | N2 | H16 | 120.3° | 119.7° |
| C9 | C11 | N2 | H17 | 120.4° | 119.9° |
| C11 | C9 | C8 | H12 | 58.8° | 58.6° |
| C11 | C9 | C8 | H13 | 178.8° | 178.6° |
| C9 | C11 | H16 | H17 | 119.0° | 120.3° |
| C11 | N2 | C6 | H8 | 79.9° | 173.4° |
| C11 | N2 | C6 | H9 | 162.0° | 66.2° |
| N2 | C11 | C9 | H | 64.2° | 65.4° |
| N2 | C11 | H16 | H17 | 118.9° | 120.5° |
| H6 | C4 | C3 | H5 | 0.5° | 0.2° |
| H8 | C6 | C7 | H10 | 44.1° | 65.7° |
| H8 | C6 | C7 | H11 | 163.6° | 54.5° |
| H9 | C6 | C7 | H10 | 73.9° | 54.7° |
| H9 | C6 | C7 | H11 | 45.6° | 174.8° |
| H10 | C7 | C8 | H12 | 54.8° | 61.3° |
| H10 | C7 | C8 | H13 | 65.3° | 58.7° |
| H11 | C7 | C8 | H12 | 174.3° | 178.6° |
| H11 | C7 | C8 | H13 | 54.2° | 61.4° |
| H12 | C8 | C9 | H | 179.3° | 178.7° |
| H13 | C8 | C9 | H | 60.7° | 61.4° |
| H | C9 | C11 | H16 | 175.4° | 174.9° |
| H | C9 | C11 | H17 | 56.1° | 54.6° |
| H2 | C | H1 | H3 | 119.9° | 120.0° |
| H5 | C3 | C2 | H4 | 2.1° | 0.1° |
