A1B1Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.29Å | |
| O | C | doub | 1.21Å | 1.21Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | O1 | doub | 1.21Å | 1.21Å | |
| C6 | C5 | sing | 1.51Å | 1.56Å | |
| N2 | C6 | sing | 1.46Å | 1.50Å | |
| N2 | C7 | sing | 1.35Å | 1.35Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C6 | C10 | sing | 1.54Å | 1.54Å | |
| C10 | C11 | sing | 1.55Å | 1.57Å | |
| C11 | C12 | sing | 1.55Å | 1.52Å | |
| C12 | C13 | sing | 1.54Å | 1.54Å | |
| C13 | C6 | sing | 1.54Å | 1.53Å | |
| C14 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C14 | sing | 1.54Å | 1.52Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 121.5° | 120.0° |
| N | C | C1 | 114.6° | 120.0° |
| C | N | H1 | 120.0° | 120.1° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 122.7° | 119.9° |
| C | C1 | C2 | 112.3° | 109.5° |
| C | C1 | C14 | 110.8° | 109.4° |
| C | C1 | H | 107.1° | 109.5° |
| C1 | C2 | C3 | 112.5° | 109.6° |
| C2 | C1 | C14 | 112.2° | 109.3° |
| C1 | C2 | H4 | 108.7° | 109.4° |
| C1 | C2 | H3 | 108.7° | 109.5° |
| C2 | C1 | H | 107.0° | 109.4° |
| C2 | C3 | C4 | 111.1° | 109.3° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C2 | C3 | H5 | 109.1° | 109.5° |
| C3 | C2 | H4 | 108.7° | 109.4° |
| C3 | C2 | H3 | 108.7° | 109.5° |
| C3 | C4 | N1 | 114.3° | 108.8° |
| C3 | C4 | H8 | 108.3° | 109.6° |
| C3 | C4 | H7 | 108.2° | 109.7° |
| C4 | C3 | H6 | 109.1° | 109.5° |
| C4 | C3 | H5 | 109.1° | 109.5° |
| C4 | N1 | C5 | 124.0° | 120.6° |
| C4 | N1 | C14 | 110.6° | 118.7° |
| N1 | C4 | H8 | 108.2° | 109.5° |
| N1 | C4 | H7 | 108.3° | 109.6° |
| N1 | C5 | O1 | 121.8° | 120.0° |
| N1 | C5 | C6 | 120.3° | 120.0° |
| C5 | N1 | C14 | 125.2° | 120.6° |
| O1 | C5 | C6 | 117.8° | 120.0° |
| C5 | C6 | N2 | 98.8° | 110.0° |
| C5 | C6 | C10 | 106.6° | 110.0° |
| C5 | C6 | C13 | 128.7° | 110.0° |
| C6 | N2 | C7 | 119.2° | 126.0° |
| C6 | N2 | N3 | 128.8° | 126.1° |
| N2 | C6 | C10 | 114.6° | 110.0° |
| N2 | C6 | C13 | 101.9° | 110.1° |
| N2 | C7 | C8 | 106.8° | 107.7° |
| C7 | N2 | N3 | 111.9° | 107.9° |
| N2 | C7 | H9 | 126.6° | 126.2° |
| C7 | C8 | C9 | 105.4° | 108.0° |
| C8 | C7 | H9 | 126.6° | 126.1° |
| C7 | C8 | H10 | 127.3° | 126.0° |
| C8 | C9 | N3 | 112.0° | 108.2° |
| C9 | C8 | H10 | 127.3° | 126.0° |
| C8 | C9 | H11 | 124.0° | 126.0° |
| C9 | N3 | N2 | 103.8° | 108.2° |
| N3 | C9 | H11 | 124.0° | 125.9° |
| C6 | C10 | C11 | 105.8° | 104.2° |
| C10 | C6 | C13 | 106.3° | 106.6° |
| C6 | C10 | H12 | 110.4° | 110.5° |
| C6 | C10 | H13 | 110.4° | 110.5° |
| C10 | C11 | C12 | 105.2° | 102.7° |
| C11 | C10 | H12 | 110.4° | 110.5° |
| C11 | C10 | H13 | 110.4° | 110.5° |
| C10 | C11 | H14 | 110.5° | 110.7° |
| C10 | C11 | H15 | 110.5° | 110.8° |
| C11 | C12 | C13 | 108.4° | 104.2° |
| C11 | C12 | H17 | 109.7° | 110.5° |
| C11 | C12 | H16 | 109.7° | 110.6° |
| C12 | C11 | H14 | 110.5° | 110.7° |
| C12 | C11 | H15 | 110.6° | 110.8° |
| C12 | C13 | C6 | 107.5° | 106.6° |
| C12 | C13 | H19 | 110.0° | 110.0° |
| C12 | C13 | H18 | 110.0° | 110.0° |
| C13 | C12 | H17 | 109.7° | 110.5° |
| C13 | C12 | H16 | 109.7° | 110.6° |
| C6 | C13 | H19 | 109.9° | 110.1° |
| C6 | C13 | H18 | 110.0° | 110.0° |
| N1 | C14 | C1 | 107.4° | 108.5° |
| N1 | C14 | H21 | 110.0° | 109.5° |
| N1 | C14 | H20 | 110.0° | 109.6° |
| C1 | C14 | H21 | 110.0° | 109.6° |
| C1 | C14 | H20 | 110.0° | 109.9° |
| C14 | C1 | H | 107.1° | 109.7° |
| H8 | C4 | H7 | 109.5° | 109.6° |
| H12 | C10 | H13 | 109.5° | 110.5° |
| H19 | C13 | H18 | 109.5° | 110.0° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.5° |
| H21 | C14 | H20 | 109.5° | 109.7° |
| H1 | N | H2 | 120.0° | 119.9° |
| H17 | C12 | H16 | 109.5° | 110.4° |
| H14 | C11 | H15 | 109.4° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 167.0° | 180.0° |
| N | C | C1 | C2 | 109.8° | 60.0° |
| N | C | C1 | C14 | 123.9° | 179.7° |
| N | C | C1 | H | 7.4° | 60.0° |
| C | N | H1 | H2 | 180.0° | 179.9° |
| O | C | C1 | C2 | 82.4° | 120.0° |
| O | C | C1 | C14 | 43.9° | 0.3° |
| O | C | C1 | H | 160.4° | 120.0° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.1° |
| C | C1 | C2 | C14 | 125.5° | 119.9° |
| C | C1 | C2 | H | 117.3° | 120.0° |
| C | C1 | C2 | C3 | 176.8° | 178.7° |
| C | C1 | C14 | N1 | 174.8° | 174.7° |
| C | C1 | C14 | H | 116.5° | 120.1° |
| C | C1 | C2 | H4 | 62.8° | 61.3° |
| C | C1 | C2 | H3 | 56.3° | 58.6° |
| C | C1 | C14 | H21 | 55.1° | 65.6° |
| C | C1 | C14 | H20 | 65.6° | 55.0° |
| C1 | C | N | H1 | 168.0° | 0.0° |
| C1 | C | N | H2 | 12.0° | 179.9° |
| C1 | C2 | C3 | H4 | 120.4° | 120.0° |
| C1 | C2 | C3 | H3 | 120.4° | 120.1° |
| C1 | C2 | C3 | C4 | 44.8° | 61.3° |
| C2 | C1 | C14 | N1 | 58.9° | 54.8° |
| C2 | C1 | C14 | H | 117.1° | 119.9° |
| C1 | C2 | C3 | H6 | 75.4° | 178.7° |
| C1 | C2 | C3 | H5 | 165.0° | 58.6° |
| C1 | C2 | H4 | H3 | 118.6° | 119.9° |
| C2 | C1 | C14 | H21 | 178.5° | 174.5° |
| C2 | C1 | C14 | H20 | 60.8° | 64.9° |
| C2 | C3 | C4 | H6 | 120.2° | 120.0° |
| C2 | C3 | C4 | H5 | 120.2° | 119.9° |
| C2 | C3 | C4 | N1 | 49.7° | 54.6° |
| C3 | C2 | C1 | C14 | 51.2° | 61.5° |
| C2 | C3 | C4 | H8 | 170.4° | 65.2° |
| C2 | C3 | C4 | H7 | 71.0° | 174.5° |
| C2 | C3 | H6 | H5 | 119.3° | 120.1° |
| C3 | C2 | H4 | H3 | 118.7° | 120.0° |
| C3 | C2 | C1 | H | 66.0° | 58.6° |
| C3 | C4 | N1 | H8 | 120.7° | 119.8° |
| C3 | C4 | N1 | H7 | 120.7° | 120.0° |
| C3 | C4 | N1 | C5 | 124.1° | 126.4° |
| C3 | C4 | N1 | C14 | 60.1° | 53.8° |
| C3 | C4 | H8 | H7 | 117.8° | 120.4° |
| C4 | C3 | H6 | H5 | 119.3° | 120.1° |
| C4 | C3 | C2 | H4 | 165.2° | 58.7° |
| C4 | C3 | C2 | H3 | 75.6° | 178.6° |
| C4 | N1 | C5 | C14 | 175.3° | 179.8° |
| C4 | N1 | C5 | O1 | 163.4° | 175.3° |
| C4 | N1 | C5 | C6 | 18.8° | 4.7° |
| C4 | N1 | C14 | C1 | 62.3° | 53.9° |
| N1 | C4 | H8 | H7 | 117.8° | 120.2° |
| N1 | C4 | C3 | H6 | 70.5° | 174.6° |
| N1 | C4 | C3 | H5 | 170.0° | 65.3° |
| C4 | N1 | C14 | H21 | 178.0° | 173.6° |
| C4 | N1 | C14 | H20 | 57.4° | 66.1° |
| N1 | C5 | O1 | C6 | 177.9° | 179.9° |
| N1 | C5 | C6 | N2 | 105.4° | 58.7° |
| N1 | C5 | C6 | C10 | 135.6° | 62.7° |
| N1 | C5 | C6 | C13 | 7.7° | 179.8° |
| C5 | N1 | C14 | C1 | 121.9° | 126.4° |
| C5 | N1 | C4 | H8 | 3.3° | 113.8° |
| C5 | N1 | C4 | H7 | 115.3° | 6.4° |
| C5 | N1 | C14 | H21 | 2.2° | 6.7° |
| C5 | N1 | C14 | H20 | 118.4° | 113.7° |
| O1 | C5 | C6 | N2 | 76.7° | 121.4° |
| O1 | C5 | C6 | C10 | 42.4° | 117.2° |
| O1 | C5 | C6 | C13 | 170.3° | 0.1° |
| O1 | C5 | N1 | C14 | 21.4° | 4.4° |
| C5 | C6 | N2 | C10 | 112.9° | 121.4° |
| C5 | C6 | N2 | C13 | 132.8° | 121.4° |
| C5 | C6 | N2 | C7 | 95.8° | 44.8° |
| C5 | C6 | N2 | N3 | 81.1° | 135.3° |
| C5 | C6 | C10 | C13 | 140.1° | 119.3° |
| C5 | C6 | C10 | C11 | 164.4° | 142.9° |
| C5 | C6 | C13 | C12 | 141.4° | 119.3° |
| C6 | C5 | N1 | C14 | 156.5° | 175.5° |
| C5 | C6 | C10 | H12 | 44.9° | 24.2° |
| C5 | C6 | C10 | H13 | 76.2° | 98.4° |
| C5 | C6 | C13 | H19 | 21.7° | 121.4° |
| C5 | C6 | C13 | H18 | 98.9° | 0.0° |
| C6 | N2 | C7 | N3 | 177.4° | 180.0° |
| C6 | N2 | C7 | C8 | 179.9° | 180.0° |
| C6 | N2 | N3 | C9 | 177.9° | 180.0° |
| N2 | C6 | C10 | C13 | 111.7° | 119.3° |
| N2 | C6 | C10 | C11 | 87.5° | 95.7° |
| N2 | C6 | C13 | C12 | 106.9° | 119.3° |
| C6 | N2 | C7 | H9 | 0.0° | 0.0° |
| N2 | C6 | C10 | H12 | 153.1° | 145.6° |
| N2 | C6 | C10 | H13 | 31.9° | 23.0° |
| N2 | C6 | C13 | H19 | 133.4° | 0.0° |
| N2 | C6 | C13 | H18 | 12.8° | 121.4° |
| N2 | C7 | C8 | H9 | 180.0° | 180.0° |
| N2 | C7 | C8 | C9 | 3.3° | 0.0° |
| C7 | N2 | N3 | C9 | 0.8° | 0.0° |
| C7 | N2 | C6 | C10 | 17.0° | 166.2° |
| C7 | N2 | C6 | C13 | 131.4° | 76.7° |
| N2 | C7 | C8 | H10 | 176.7° | 180.0° |
| C7 | C8 | C9 | H10 | 180.0° | 179.9° |
| C7 | C8 | C9 | N3 | 3.0° | 0.0° |
| C8 | C7 | N2 | N3 | 2.7° | 0.0° |
| C7 | C8 | C9 | H11 | 177.0° | 180.0° |
| C8 | C9 | N3 | H11 | 180.0° | 179.9° |
| C8 | C9 | N3 | N2 | 1.4° | 0.0° |
| C9 | C8 | C7 | H9 | 176.7° | 180.0° |
| N3 | C9 | C8 | H10 | 176.9° | 180.0° |
| N3 | N2 | C6 | C10 | 166.0° | 13.9° |
| N3 | N2 | C6 | C13 | 51.7° | 103.3° |
| N3 | N2 | C7 | H9 | 177.4° | 180.0° |
| N2 | N3 | C9 | H11 | 178.6° | 180.0° |
| C6 | C10 | C11 | H12 | 119.4° | 118.7° |
| C6 | C10 | C11 | H13 | 119.4° | 118.7° |
| C6 | C10 | C11 | C12 | 25.9° | 38.0° |
| C10 | C6 | C13 | C12 | 13.4° | 0.0° |
| C6 | C10 | H12 | H13 | 121.7° | 122.6° |
| C10 | C6 | C13 | H19 | 106.3° | 119.3° |
| C10 | C6 | C13 | H18 | 133.1° | 119.3° |
| C6 | C10 | C11 | H14 | 145.3° | 156.3° |
| C6 | C10 | C11 | H15 | 93.4° | 80.4° |
| C10 | C11 | C12 | H14 | 119.3° | 118.3° |
| C10 | C11 | C12 | H15 | 119.3° | 118.4° |
| C10 | C11 | C12 | C13 | 17.8° | 38.0° |
| C11 | C10 | C6 | C13 | 24.3° | 23.6° |
| C11 | C10 | H12 | H13 | 121.7° | 122.7° |
| C10 | C11 | C12 | H17 | 102.0° | 156.6° |
| C10 | C11 | C12 | H16 | 137.6° | 80.8° |
| C10 | C11 | H14 | H15 | 122.0° | 123.4° |
| C11 | C12 | C13 | H17 | 119.8° | 118.6° |
| C11 | C12 | C13 | H16 | 119.8° | 118.8° |
| C11 | C12 | C13 | C6 | 3.0° | 23.7° |
| C12 | C11 | C10 | H12 | 93.5° | 80.7° |
| C12 | C11 | C10 | H13 | 145.4° | 156.6° |
| C11 | C12 | C13 | H19 | 122.6° | 95.7° |
| C11 | C12 | C13 | H18 | 116.8° | 143.0° |
| C11 | C12 | H17 | H16 | 120.5° | 122.7° |
| C12 | C11 | H14 | H15 | 122.0° | 123.3° |
| C12 | C13 | C6 | H19 | 119.7° | 119.3° |
| C12 | C13 | C6 | H18 | 119.7° | 119.3° |
| C12 | C13 | H19 | H18 | 120.9° | 121.4° |
| C13 | C12 | H17 | H16 | 120.5° | 122.6° |
| C13 | C12 | C11 | H14 | 137.1° | 156.3° |
| C13 | C12 | C11 | H15 | 101.5° | 80.4° |
| C13 | C6 | C10 | H12 | 95.2° | 95.1° |
| C13 | C6 | C10 | H13 | 143.7° | 142.3° |
| C6 | C13 | H19 | H18 | 120.9° | 121.4° |
| C6 | C13 | C12 | H17 | 116.9° | 142.3° |
| C6 | C13 | C12 | H16 | 122.8° | 95.2° |
| N1 | C14 | C1 | H21 | 119.7° | 119.6° |
| N1 | C14 | C1 | H20 | 119.7° | 119.8° |
| C14 | N1 | C4 | H8 | 179.2° | 66.0° |
| C14 | N1 | C4 | H7 | 60.6° | 173.8° |
| N1 | C14 | H21 | H20 | 120.9° | 120.3° |
| N1 | C14 | C1 | H | 58.2° | 65.1° |
| C14 | C1 | C2 | H4 | 171.7° | 58.5° |
| C14 | C1 | C2 | H3 | 69.2° | 178.5° |
| C1 | C14 | H21 | H20 | 121.0° | 120.7° |
| H8 | C4 | C3 | H6 | 50.2° | 54.8° |
| H8 | C4 | C3 | H5 | 69.3° | 174.9° |
| H7 | C4 | C3 | H6 | 168.8° | 65.5° |
| H7 | C4 | C3 | H5 | 49.3° | 54.6° |
| H9 | C7 | C8 | H10 | 3.3° | 0.0° |
| H10 | C8 | C9 | H11 | 3.1° | 0.1° |
| H12 | C10 | C11 | H14 | 25.8° | 37.6° |
| H12 | C10 | C11 | H15 | 147.2° | 160.9° |
| H13 | C10 | C11 | H14 | 95.3° | 85.1° |
| H13 | C10 | C11 | H15 | 26.0° | 38.3° |
| H19 | C13 | C12 | H17 | 2.8° | 23.0° |
| H19 | C13 | C12 | H16 | 117.5° | 145.5° |
| H18 | C13 | C12 | H17 | 123.4° | 98.4° |
| H18 | C13 | C12 | H16 | 3.1° | 24.1° |
| H6 | C3 | C2 | H4 | 45.0° | 61.3° |
| H6 | C3 | C2 | H3 | 164.1° | 58.7° |
| H5 | C3 | C2 | H4 | 74.6° | 178.6° |
| H5 | C3 | C2 | H3 | 44.6° | 61.5° |
| H4 | C2 | C1 | H | 54.5° | 178.6° |
| H3 | C2 | C1 | H | 173.6° | 61.5° |
| H21 | C14 | C1 | H | 61.5° | 54.5° |
| H20 | C14 | C1 | H | 177.9° | 175.1° |
| H17 | C12 | C11 | H14 | 17.3° | 85.1° |
| H17 | C12 | C11 | H15 | 138.6° | 38.3° |
| H16 | C12 | C11 | H14 | 103.0° | 37.5° |
| H16 | C12 | C11 | H15 | 18.3° | 160.8° |
