A1B38
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| O | C2 | doub | 1.21Å | 1.22Å | |
| C2 | N | sing | 1.35Å | 1.35Å | |
| N | C3 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | O1 | doub | 1.21Å | 1.24Å | |
| C8 | C6 | sing | 1.53Å | 1.53Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| C9 | C1 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | doub | 1.35Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| N3 | C9 | sing | 1.35Å | 1.34Å | Aromatic |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 109.9° | 109.5° |
| C | C1 | C9 | 112.5° | 109.5° |
| C | C1 | H | 110.2° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C2 | O | 120.7° | 120.0° |
| C1 | C2 | N | 117.8° | 120.0° |
| C2 | C1 | C9 | 102.9° | 109.5° |
| C2 | C1 | H | 110.5° | 109.5° |
| O | C2 | N | 121.4° | 120.0° |
| C2 | N | C3 | 125.6° | 120.6° |
| C2 | N | C8 | 120.5° | 120.6° |
| N | C3 | C4 | 111.1° | 108.7° |
| C3 | N | C8 | 113.9° | 118.8° |
| N | C3 | H6 | 109.1° | 109.6° |
| N | C3 | H7 | 109.1° | 109.7° |
| C3 | C4 | C5 | 110.2° | 109.3° |
| C3 | C4 | H8 | 109.3° | 109.5° |
| C3 | C4 | H9 | 109.3° | 109.5° |
| C4 | C3 | H6 | 109.1° | 109.6° |
| C4 | C3 | H7 | 109.0° | 109.6° |
| C4 | C5 | C6 | 109.8° | 109.5° |
| C5 | C4 | H8 | 109.3° | 109.5° |
| C5 | C4 | H9 | 109.3° | 109.5° |
| C4 | C5 | H10 | 109.4° | 109.4° |
| C4 | C5 | H11 | 109.4° | 109.4° |
| C5 | C6 | C7 | 112.7° | 109.5° |
| C5 | C6 | C8 | 111.4° | 109.4° |
| C6 | C5 | H10 | 109.4° | 109.5° |
| C6 | C5 | H11 | 109.4° | 109.5° |
| C5 | C6 | H1 | 107.5° | 109.5° |
| C6 | C7 | N1 | 115.5° | 120.0° |
| C6 | C7 | O1 | 121.0° | 120.0° |
| C7 | C6 | C8 | 109.7° | 109.5° |
| C7 | C6 | H1 | 107.8° | 109.5° |
| N1 | C7 | O1 | 123.2° | 120.0° |
| C7 | N1 | H12 | 120.0° | 119.9° |
| C7 | N1 | H13 | 120.0° | 120.0° |
| C6 | C8 | N | 108.9° | 108.7° |
| C8 | C6 | H1 | 107.5° | 109.5° |
| C6 | C8 | H14 | 109.6° | 109.6° |
| C6 | C8 | H15 | 109.6° | 109.6° |
| N | C8 | H14 | 109.6° | 109.6° |
| N | C8 | H15 | 109.6° | 109.8° |
| C1 | C9 | C10 | 128.9° | 126.1° |
| C1 | C9 | N3 | 124.0° | 126.1° |
| C9 | C1 | H | 110.7° | 109.4° |
| C9 | C10 | C11 | 105.4° | 107.9° |
| C10 | C9 | N3 | 107.1° | 107.8° |
| C9 | C10 | H16 | 127.3° | 126.0° |
| C10 | C11 | N2 | 110.8° | 108.2° |
| C11 | C10 | H16 | 127.3° | 126.0° |
| C10 | C11 | H17 | 124.6° | 125.9° |
| C11 | N2 | N3 | 105.6° | 108.2° |
| N2 | C11 | H17 | 124.6° | 125.9° |
| N2 | N3 | C9 | 111.1° | 107.9° |
| N2 | N3 | H2 | 124.4° | 126.0° |
| C9 | N3 | H2 | 124.5° | 126.0° |
| H12 | N1 | H13 | 120.0° | 120.0° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.4° |
| H14 | C8 | H15 | 109.5° | 109.6° |
| H6 | C3 | H7 | 109.5° | 109.6° |
| H4 | C | H5 | 109.5° | 109.5° |
| H4 | C | H3 | 109.4° | 109.5° |
| H5 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C9 | 120.0° | 120.0° |
| C | C1 | C2 | H | 121.9° | 120.0° |
| C | C1 | C2 | O | 59.6° | 93.5° |
| C | C1 | C2 | N | 121.6° | 86.6° |
| C | C1 | C9 | H | 123.8° | 120.0° |
| C | C1 | C9 | C10 | 172.8° | 95.0° |
| C | C1 | C9 | N3 | 8.9° | 85.0° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H3 | 120.0° | 120.0° |
| C1 | C | H5 | H3 | 120.0° | 119.9° |
| C1 | C2 | O | N | 178.7° | 180.0° |
| C1 | C2 | N | C3 | 2.7° | 5.2° |
| C1 | C2 | N | C8 | 176.8° | 174.9° |
| C2 | C1 | C9 | H | 118.0° | 120.0° |
| C2 | C1 | C9 | C10 | 54.7° | 145.0° |
| C2 | C1 | C9 | N3 | 127.1° | 35.0° |
| C2 | C1 | C | H4 | 180.0° | 57.0° |
| C2 | C1 | C | H5 | 60.0° | 63.1° |
| C2 | C1 | C | H3 | 60.0° | 177.0° |
| O | C2 | N | C3 | 178.6° | 174.9° |
| O | C2 | N | C8 | 1.9° | 5.0° |
| O | C2 | C1 | C9 | 60.3° | 26.6° |
| O | C2 | C1 | H | 178.5° | 146.5° |
| C2 | N | C3 | C8 | 179.5° | 179.9° |
| C2 | N | C3 | C4 | 121.5° | 126.4° |
| C2 | N | C8 | C6 | 122.1° | 126.5° |
| N | C2 | C1 | C9 | 118.4° | 153.4° |
| C2 | N | C8 | H14 | 118.0° | 113.8° |
| C2 | N | C8 | H15 | 2.2° | 6.6° |
| C2 | N | C3 | H6 | 118.2° | 6.7° |
| C2 | N | C3 | H7 | 1.3° | 113.7° |
| N | C2 | C1 | H | 0.2° | 33.4° |
| N | C3 | C4 | H6 | 120.3° | 119.8° |
| N | C3 | C4 | H7 | 120.2° | 119.9° |
| N | C3 | C4 | C5 | 55.3° | 54.7° |
| C3 | N | C8 | C6 | 57.5° | 53.6° |
| N | C3 | C4 | H8 | 175.4° | 65.3° |
| N | C3 | C4 | H9 | 64.9° | 174.6° |
| C3 | N | C8 | H14 | 62.4° | 66.1° |
| C3 | N | C8 | H15 | 177.4° | 173.5° |
| N | C3 | H6 | H7 | 119.3° | 120.5° |
| C3 | C4 | C5 | H8 | 120.1° | 120.0° |
| C3 | C4 | C5 | H9 | 120.1° | 119.9° |
| C3 | C4 | C5 | C6 | 54.9° | 61.4° |
| C4 | C3 | N | C8 | 58.0° | 53.7° |
| C3 | C4 | H8 | H9 | 119.7° | 120.1° |
| C3 | C4 | C5 | H10 | 65.2° | 58.7° |
| C3 | C4 | C5 | H11 | 174.9° | 178.5° |
| C4 | C3 | H6 | H7 | 119.2° | 120.3° |
| C4 | C5 | C6 | H10 | 120.1° | 120.0° |
| C4 | C5 | C6 | H11 | 120.1° | 120.0° |
| C4 | C5 | C6 | C7 | 179.9° | 178.6° |
| C4 | C5 | C6 | C8 | 56.2° | 61.4° |
| C5 | C4 | H8 | H9 | 119.6° | 120.1° |
| C4 | C5 | H10 | H11 | 119.8° | 119.9° |
| C4 | C5 | C6 | H1 | 61.3° | 58.6° |
| C5 | C4 | C3 | H6 | 65.0° | 174.4° |
| C5 | C4 | C3 | H7 | 175.5° | 65.3° |
| C5 | C6 | C7 | C8 | 124.7° | 119.9° |
| C5 | C6 | C7 | H1 | 118.5° | 120.1° |
| C5 | C6 | C7 | N1 | 117.1° | 59.9° |
| C5 | C6 | C7 | O1 | 69.3° | 120.0° |
| C5 | C6 | C8 | H1 | 117.6° | 120.0° |
| C5 | C6 | C8 | N | 56.3° | 54.6° |
| C6 | C5 | C4 | H8 | 175.0° | 58.6° |
| C6 | C5 | C4 | H9 | 65.3° | 178.7° |
| C6 | C5 | H10 | H11 | 119.9° | 120.1° |
| C5 | C6 | C8 | H14 | 63.6° | 65.1° |
| C5 | C6 | C8 | H15 | 176.2° | 174.6° |
| C6 | C7 | N1 | O1 | 173.5° | 179.9° |
| C7 | C6 | C8 | H1 | 116.9° | 120.0° |
| C7 | C6 | C8 | N | 178.2° | 174.6° |
| C6 | C7 | N1 | H12 | 173.5° | 0.1° |
| C6 | C7 | N1 | H13 | 6.5° | 179.8° |
| C7 | C6 | C5 | H10 | 60.0° | 61.4° |
| C7 | C6 | C5 | H11 | 59.9° | 58.7° |
| C7 | C6 | C8 | H14 | 61.9° | 54.9° |
| C7 | C6 | C8 | H15 | 58.3° | 65.4° |
| N1 | C7 | C6 | C8 | 118.1° | 179.8° |
| C7 | N1 | H12 | H13 | 180.0° | 179.7° |
| N1 | C7 | C6 | H1 | 1.4° | 60.1° |
| O1 | C7 | C6 | C8 | 55.5° | 0.1° |
| O1 | C7 | N1 | H12 | 0.0° | 180.0° |
| O1 | C7 | N1 | H13 | 180.0° | 0.3° |
| O1 | C7 | C6 | H1 | 172.3° | 120.0° |
| C6 | C8 | N | H14 | 119.9° | 119.7° |
| C6 | C8 | N | H15 | 119.9° | 119.9° |
| C8 | C6 | C5 | H10 | 63.8° | 58.6° |
| C8 | C6 | C5 | H11 | 176.3° | 178.6° |
| C6 | C8 | H14 | H15 | 120.3° | 120.3° |
| N | C8 | C6 | H1 | 61.3° | 65.4° |
| N | C8 | H14 | H15 | 120.3° | 120.5° |
| C8 | N | C3 | H6 | 62.3° | 173.4° |
| C8 | N | C3 | H7 | 178.2° | 66.2° |
| C1 | C9 | C10 | N3 | 178.5° | 180.0° |
| C1 | C9 | C10 | C11 | 179.5° | 179.6° |
| C1 | C9 | N3 | N2 | 179.6° | 179.7° |
| C1 | C9 | N3 | H2 | 0.4° | 0.0° |
| C1 | C9 | C10 | H16 | 0.5° | 0.0° |
| C9 | C1 | C | H4 | 66.0° | 177.0° |
| C9 | C1 | C | H5 | 173.9° | 57.0° |
| C9 | C1 | C | H3 | 53.9° | 63.0° |
| C9 | C10 | C11 | H16 | 180.0° | 179.6° |
| C9 | C10 | C11 | N2 | 0.7° | 0.3° |
| C10 | C9 | N3 | N2 | 1.0° | 0.2° |
| C10 | C9 | N3 | H2 | 179.0° | 180.0° |
| C10 | C9 | C1 | H | 63.4° | 25.0° |
| C9 | C10 | C11 | H17 | 179.2° | 180.0° |
| C10 | C11 | N2 | H17 | 180.0° | 179.7° |
| C10 | C11 | N2 | N3 | 0.1° | 0.2° |
| C11 | C10 | C9 | N3 | 1.1° | 0.3° |
| C11 | N2 | N3 | C9 | 0.6° | 0.0° |
| C11 | N2 | N3 | H2 | 179.5° | 179.7° |
| N2 | C11 | C10 | H16 | 179.3° | 180.0° |
| N2 | N3 | C9 | H2 | 180.0° | 179.7° |
| N3 | N2 | C11 | H17 | 179.8° | 179.9° |
| N3 | C9 | C10 | H16 | 179.0° | 180.0° |
| N3 | C9 | C1 | H | 114.9° | 155.0° |
| H8 | C4 | C5 | H10 | 54.9° | 178.7° |
| H8 | C4 | C5 | H11 | 65.0° | 61.5° |
| H8 | C4 | C3 | H6 | 55.1° | 54.4° |
| H8 | C4 | C3 | H7 | 64.4° | 174.7° |
| H9 | C4 | C5 | H10 | 174.7° | 61.2° |
| H9 | C4 | C5 | H11 | 54.8° | 58.6° |
| H9 | C4 | C3 | H6 | 174.9° | 65.7° |
| H9 | C4 | C3 | H7 | 55.4° | 54.6° |
| H10 | C5 | C6 | H1 | 178.6° | 178.6° |
| H11 | C5 | C6 | H1 | 58.7° | 61.4° |
| H1 | C6 | C8 | H14 | 178.8° | 174.9° |
| H1 | C6 | C8 | H15 | 58.6° | 54.6° |
| H16 | C10 | C11 | H17 | 0.8° | 0.4° |
| H | C1 | C | H4 | 58.0° | 63.0° |
| H | C1 | C | H5 | 62.1° | 176.9° |
| H | C1 | C | H3 | 177.9° | 57.0° |
| H4 | C | H5 | H3 | 120.0° | 120.1° |
