A1B1L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.31Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| O1 | C5 | doub | 1.21Å | 1.21Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.50Å | 1.50Å | |
| C15 | O2 | doub | 1.21Å | 1.23Å | |
| N2 | C15 | sing | 1.35Å | 1.35Å | |
| C10 | N2 | sing | 1.40Å | 1.40Å | |
| C16 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C16 | sing | 1.54Å | 1.52Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.8° | 120.0° |
| N | C | C1 | 114.7° | 120.0° |
| C | N | H1 | 120.0° | 119.9° |
| C | N | H2 | 120.0° | 120.1° |
| O | C | C1 | 121.3° | 120.0° |
| C | C1 | C2 | 109.3° | 109.5° |
| C | C1 | C16 | 116.0° | 109.5° |
| C | C1 | H | 105.8° | 109.5° |
| C1 | C2 | C3 | 112.3° | 109.5° |
| C2 | C1 | C16 | 113.6° | 109.2° |
| C1 | C2 | H4 | 108.8° | 109.4° |
| C1 | C2 | H3 | 108.7° | 109.4° |
| C2 | C1 | H | 105.6° | 109.5° |
| C2 | C3 | C4 | 112.1° | 109.3° |
| C2 | C3 | H5 | 108.8° | 109.5° |
| C2 | C3 | H6 | 108.8° | 109.5° |
| C3 | C2 | H4 | 108.8° | 109.5° |
| C3 | C2 | H3 | 108.8° | 109.5° |
| C3 | C4 | N1 | 112.8° | 108.8° |
| C3 | C4 | H8 | 108.6° | 109.6° |
| C3 | C4 | H7 | 108.6° | 109.8° |
| C4 | C3 | H5 | 108.8° | 109.5° |
| C4 | C3 | H6 | 108.8° | 109.5° |
| C4 | N1 | C5 | 124.6° | 120.7° |
| C4 | N1 | C16 | 114.8° | 118.7° |
| N1 | C4 | H8 | 108.7° | 109.5° |
| N1 | C4 | H7 | 108.6° | 109.6° |
| N1 | C5 | O1 | 121.3° | 120.1° |
| N1 | C5 | C6 | 118.1° | 120.0° |
| C5 | N1 | C16 | 120.0° | 120.6° |
| O1 | C5 | C6 | 120.6° | 120.0° |
| C5 | C6 | C7 | 113.6° | 109.5° |
| C5 | C6 | H10 | 108.4° | 109.4° |
| C5 | C6 | H9 | 108.4° | 109.5° |
| C6 | C7 | C8 | 120.9° | 119.9° |
| C6 | C7 | C12 | 120.9° | 119.9° |
| C7 | C6 | H10 | 108.4° | 109.4° |
| C7 | C6 | H9 | 108.4° | 109.6° |
| C7 | C8 | C9 | 121.3° | 120.1° |
| C8 | C7 | C12 | 118.2° | 120.2° |
| C7 | C8 | H11 | 119.3° | 120.0° |
| C8 | C9 | C10 | 120.1° | 119.9° |
| C9 | C8 | H11 | 119.3° | 119.9° |
| C8 | C9 | H12 | 120.0° | 120.1° |
| C9 | C10 | C11 | 119.9° | 119.9° |
| C9 | C10 | N2 | 120.9° | 120.2° |
| C10 | C9 | H12 | 119.9° | 120.1° |
| C10 | C11 | C12 | 118.7° | 119.9° |
| C10 | C11 | C13 | 119.0° | 119.9° |
| C11 | C10 | N2 | 119.2° | 119.9° |
| C11 | C12 | C7 | 121.8° | 120.0° |
| C12 | C11 | C13 | 122.3° | 120.2° |
| C11 | C12 | H13 | 119.1° | 120.0° |
| C7 | C12 | H13 | 119.1° | 120.0° |
| C11 | C13 | C14 | 111.6° | 109.5° |
| C11 | C13 | H14 | 108.9° | 109.4° |
| C11 | C13 | H15 | 108.9° | 109.5° |
| C13 | C14 | C15 | 113.5° | 109.9° |
| C14 | C13 | H14 | 108.9° | 109.5° |
| C14 | C13 | H15 | 108.9° | 109.5° |
| C13 | C14 | H16 | 108.4° | 109.4° |
| C13 | C14 | H17 | 108.5° | 109.4° |
| C14 | C15 | O2 | 122.2° | 119.6° |
| C14 | C15 | N2 | 116.4° | 120.7° |
| C15 | C14 | H16 | 108.5° | 109.4° |
| C15 | C14 | H17 | 108.4° | 109.4° |
| O2 | C15 | N2 | 121.4° | 119.6° |
| C15 | N2 | C10 | 124.9° | 120.5° |
| C15 | N2 | H18 | 117.5° | 119.8° |
| C10 | N2 | H18 | 117.5° | 119.7° |
| N1 | C16 | C1 | 106.7° | 108.6° |
| N1 | C16 | H20 | 110.2° | 109.6° |
| N1 | C16 | H19 | 110.2° | 109.6° |
| C1 | C16 | H20 | 110.2° | 109.7° |
| C1 | C16 | H19 | 110.2° | 109.9° |
| C16 | C1 | H | 105.8° | 109.7° |
| H8 | C4 | H7 | 109.5° | 109.6° |
| H10 | C6 | H9 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.4° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.3° |
| H5 | C3 | H6 | 109.4° | 109.4° |
| H4 | C2 | H3 | 109.4° | 109.5° |
| H20 | C16 | H19 | 109.5° | 109.6° |
| H1 | N | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 174.7° | 180.0° |
| N | C | C1 | C2 | 68.5° | 180.0° |
| N | C | C1 | C16 | 161.6° | 60.3° |
| N | C | C1 | H | 44.8° | 60.0° |
| C | N | H1 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 106.7° | 0.0° |
| O | C | C1 | C16 | 23.2° | 119.7° |
| O | C | C1 | H | 140.1° | 120.1° |
| O | C | N | H1 | 0.0° | 179.9° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C16 | 131.2° | 119.8° |
| C | C1 | C2 | H | 113.4° | 120.1° |
| C | C1 | C2 | C3 | 131.0° | 178.7° |
| C | C1 | C16 | N1 | 178.2° | 174.7° |
| C | C1 | C16 | H | 116.9° | 120.2° |
| C | C1 | C2 | H4 | 108.6° | 61.3° |
| C | C1 | C2 | H3 | 10.6° | 58.7° |
| C | C1 | C16 | H20 | 58.6° | 65.6° |
| C | C1 | C16 | H19 | 62.3° | 54.9° |
| C1 | C | N | H1 | 175.0° | 0.1° |
| C1 | C | N | H2 | 5.0° | 180.0° |
| C1 | C2 | C3 | H4 | 120.5° | 120.0° |
| C1 | C2 | C3 | H3 | 120.4° | 120.0° |
| C1 | C2 | C3 | C4 | 47.4° | 61.4° |
| C2 | C1 | C16 | N1 | 54.0° | 54.9° |
| C2 | C1 | C16 | H | 115.3° | 120.0° |
| C1 | C2 | C3 | H5 | 167.8° | 178.7° |
| C1 | C2 | C3 | H6 | 73.1° | 58.6° |
| C1 | C2 | H4 | H3 | 118.7° | 119.9° |
| C2 | C1 | C16 | H20 | 173.6° | 174.6° |
| C2 | C1 | C16 | H19 | 65.6° | 64.9° |
| C2 | C3 | C4 | H5 | 120.4° | 120.0° |
| C2 | C3 | C4 | H6 | 120.4° | 120.0° |
| C2 | C3 | C4 | N1 | 39.9° | 54.6° |
| C3 | C2 | C1 | C16 | 0.2° | 61.5° |
| C2 | C3 | C4 | H8 | 80.6° | 65.1° |
| C2 | C3 | C4 | H7 | 160.3° | 174.5° |
| C2 | C3 | H5 | H6 | 118.8° | 120.1° |
| C3 | C2 | H4 | H3 | 118.7° | 120.0° |
| C3 | C2 | C1 | H | 115.6° | 58.6° |
| C3 | C4 | N1 | H8 | 120.5° | 119.8° |
| C3 | C4 | N1 | H7 | 120.5° | 120.0° |
| C3 | C4 | N1 | C5 | 155.1° | 126.4° |
| C3 | C4 | N1 | C16 | 16.6° | 53.8° |
| C3 | C4 | H8 | H7 | 118.5° | 120.5° |
| C4 | C3 | H5 | H6 | 118.8° | 120.0° |
| C4 | C3 | C2 | H4 | 73.1° | 58.6° |
| C4 | C3 | C2 | H3 | 167.8° | 178.6° |
| C4 | N1 | C5 | C16 | 171.3° | 179.7° |
| C4 | N1 | C5 | O1 | 174.7° | 180.0° |
| C4 | N1 | C5 | C6 | 8.4° | 0.0° |
| C4 | N1 | C16 | C1 | 63.9° | 53.9° |
| N1 | C4 | H8 | H7 | 118.5° | 120.2° |
| N1 | C4 | C3 | H5 | 160.3° | 174.6° |
| N1 | C4 | C3 | H6 | 80.6° | 65.4° |
| C4 | N1 | C16 | H20 | 176.6° | 173.6° |
| C4 | N1 | C16 | H19 | 55.7° | 66.1° |
| N1 | C5 | O1 | C6 | 176.8° | 180.0° |
| N1 | C5 | C6 | C7 | 133.3° | 180.0° |
| C5 | N1 | C16 | C1 | 108.3° | 126.4° |
| C5 | N1 | C4 | H8 | 34.6° | 113.8° |
| C5 | N1 | C4 | H7 | 84.4° | 6.4° |
| N1 | C5 | C6 | H10 | 106.1° | 60.0° |
| N1 | C5 | C6 | H9 | 12.7° | 59.9° |
| C5 | N1 | C16 | H20 | 11.3° | 6.6° |
| C5 | N1 | C16 | H19 | 132.1° | 113.6° |
| O1 | C5 | C6 | C7 | 49.8° | 0.0° |
| O1 | C5 | N1 | C16 | 13.9° | 0.3° |
| O1 | C5 | C6 | H10 | 70.8° | 120.0° |
| O1 | C5 | C6 | H9 | 170.4° | 120.1° |
| C5 | C6 | C7 | H10 | 120.6° | 119.9° |
| C5 | C6 | C7 | H9 | 120.6° | 120.0° |
| C5 | C6 | C7 | C8 | 146.2° | 90.0° |
| C5 | C6 | C7 | C12 | 36.1° | 90.3° |
| C6 | C5 | N1 | C16 | 163.0° | 179.7° |
| C5 | C6 | H10 | H9 | 118.1° | 120.0° |
| C6 | C7 | C8 | C12 | 177.8° | 179.7° |
| C6 | C7 | C8 | C9 | 177.2° | 180.0° |
| C6 | C7 | C12 | C11 | 177.3° | 179.9° |
| C7 | C6 | H10 | H9 | 118.1° | 120.1° |
| C6 | C7 | C8 | H11 | 2.8° | 0.1° |
| C6 | C7 | C12 | H13 | 2.7° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C12 | C11 | 0.4° | 0.3° |
| C8 | C7 | C6 | H10 | 25.6° | 29.9° |
| C8 | C7 | C6 | H9 | 93.2° | 149.9° |
| C7 | C8 | C9 | H12 | 179.9° | 179.9° |
| C8 | C7 | C12 | H13 | 179.5° | 179.7° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.8° | 0.2° |
| C9 | C8 | C7 | C12 | 0.6° | 0.3° |
| C8 | C9 | C10 | N2 | 179.3° | 179.9° |
| C9 | C10 | C11 | N2 | 179.9° | 179.7° |
| C9 | C10 | C11 | C12 | 0.9° | 0.3° |
| C9 | C10 | C11 | C13 | 176.9° | 179.7° |
| C9 | C10 | N2 | C15 | 162.1° | 161.8° |
| C10 | C9 | C8 | H11 | 179.9° | 180.0° |
| C9 | C10 | N2 | H18 | 17.9° | 18.1° |
| C10 | C11 | C12 | C13 | 177.7° | 179.9° |
| C10 | C11 | C12 | C7 | 0.3° | 0.0° |
| C10 | C11 | C13 | C14 | 27.1° | 34.0° |
| C11 | C10 | N2 | C15 | 17.8° | 18.5° |
| C10 | C11 | C13 | H14 | 93.2° | 154.0° |
| C10 | C11 | C13 | H15 | 147.5° | 86.1° |
| C11 | C10 | N2 | H18 | 162.2° | 161.6° |
| C11 | C10 | C9 | H12 | 179.2° | 179.8° |
| C10 | C11 | C12 | H13 | 179.7° | 180.0° |
| C11 | C12 | C7 | H13 | 180.0° | 180.0° |
| C12 | C11 | C13 | C14 | 150.6° | 146.1° |
| C12 | C11 | C10 | N2 | 179.2° | 180.0° |
| C12 | C11 | C13 | H14 | 89.1° | 26.1° |
| C12 | C11 | C13 | H15 | 30.3° | 93.8° |
| C7 | C12 | C11 | C13 | 177.4° | 179.9° |
| C12 | C7 | C6 | H10 | 156.7° | 149.7° |
| C12 | C7 | C6 | H9 | 84.5° | 29.7° |
| C12 | C7 | C8 | H11 | 179.5° | 179.8° |
| C11 | C13 | C14 | H14 | 120.3° | 120.0° |
| C11 | C13 | C14 | H15 | 120.4° | 120.1° |
| C11 | C13 | C14 | C15 | 44.2° | 48.6° |
| C13 | C11 | C10 | N2 | 3.0° | 0.1° |
| C11 | C13 | H14 | H15 | 119.0° | 120.0° |
| C11 | C13 | C14 | H16 | 164.8° | 168.7° |
| C11 | C13 | C14 | H17 | 76.4° | 71.6° |
| C13 | C11 | C12 | H13 | 2.5° | 0.1° |
| C13 | C14 | C15 | H16 | 120.6° | 120.1° |
| C13 | C14 | C15 | H17 | 120.6° | 120.2° |
| C13 | C14 | C15 | O2 | 146.9° | 144.8° |
| C13 | C14 | C15 | N2 | 32.9° | 35.2° |
| C14 | C13 | H14 | H15 | 119.0° | 120.0° |
| C13 | C14 | H16 | H17 | 118.2° | 119.8° |
| C14 | C15 | O2 | N2 | 179.7° | 180.0° |
| C14 | C15 | N2 | C10 | 1.4° | 0.8° |
| C15 | C14 | C13 | H14 | 76.1° | 168.6° |
| C15 | C14 | C13 | H15 | 164.5° | 71.5° |
| C14 | C15 | N2 | H18 | 178.6° | 179.1° |
| C15 | C14 | H16 | H17 | 118.1° | 119.8° |
| O2 | C15 | N2 | C10 | 178.4° | 179.1° |
| O2 | C15 | N2 | H18 | 1.6° | 0.9° |
| O2 | C15 | C14 | H16 | 26.3° | 24.7° |
| O2 | C15 | C14 | H17 | 92.5° | 95.0° |
| C15 | N2 | C10 | H18 | 180.0° | 179.9° |
| N2 | C15 | C14 | H16 | 153.5° | 155.3° |
| N2 | C15 | C14 | H17 | 87.7° | 85.0° |
| N2 | C10 | C9 | H12 | 0.7° | 0.1° |
| N1 | C16 | C1 | H20 | 119.5° | 119.7° |
| N1 | C16 | C1 | H19 | 119.6° | 119.8° |
| C16 | N1 | C4 | H8 | 137.1° | 66.0° |
| C16 | N1 | C4 | H7 | 103.8° | 173.8° |
| N1 | C16 | H20 | H19 | 121.3° | 120.2° |
| N1 | C16 | C1 | H | 61.3° | 65.1° |
| C16 | C1 | C2 | H4 | 120.3° | 58.5° |
| C16 | C1 | C2 | H3 | 120.6° | 178.5° |
| C1 | C16 | H20 | H19 | 121.3° | 120.7° |
| H8 | C4 | C3 | H5 | 39.8° | 54.9° |
| H8 | C4 | C3 | H6 | 158.9° | 174.9° |
| H7 | C4 | C3 | H5 | 79.3° | 65.5° |
| H7 | C4 | C3 | H6 | 39.9° | 54.5° |
| H11 | C8 | C9 | H12 | 0.1° | 0.0° |
| H14 | C13 | C14 | H16 | 44.5° | 71.3° |
| H14 | C13 | C14 | H17 | 163.3° | 48.4° |
| H15 | C13 | C14 | H16 | 74.9° | 48.7° |
| H15 | C13 | C14 | H17 | 43.9° | 168.3° |
| H5 | C3 | C2 | H4 | 47.3° | 61.3° |
| H5 | C3 | C2 | H3 | 71.8° | 58.7° |
| H6 | C3 | C2 | H4 | 166.5° | 178.6° |
| H6 | C3 | C2 | H3 | 47.4° | 61.4° |
| H4 | C2 | C1 | H | 4.8° | 178.6° |
| H3 | C2 | C1 | H | 123.9° | 61.4° |
| H20 | C16 | C1 | H | 58.3° | 54.6° |
| H19 | C16 | C1 | H | 179.1° | 175.1° |
