UAB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C5 | doub | 1.22Å | 1.22Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | N1 | sing | 1.47Å | 1.48Å | |
| C17 | C2 | sing | 1.53Å | 1.50Å | |
| C5 | N1 | sing | 1.35Å | 1.37Å | |
| C5 | N2 | sing | 1.35Å | 1.31Å | |
| N1 | C4 | sing | 1.47Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C6 | N2 | sing | 1.47Å | 1.45Å | |
| C6 | C7 | sing | 1.53Å | 1.49Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | N1 | 121.7° | 120.0° |
| O1 | C5 | N2 | 119.2° | 120.0° |
| C17 | C16 | N1 | 112.9° | 108.8° |
| C16 | C17 | C2 | 109.9° | 109.4° |
| C17 | C16 | H23 | 108.6° | 109.5° |
| C17 | C16 | H24 | 108.6° | 109.6° |
| C16 | C17 | H25 | 109.4° | 109.5° |
| C16 | C17 | H26 | 109.4° | 109.5° |
| C16 | N1 | C5 | 122.0° | 120.6° |
| C16 | N1 | C4 | 112.7° | 118.8° |
| N1 | C16 | H23 | 108.6° | 109.6° |
| N1 | C16 | H24 | 108.6° | 109.6° |
| C17 | C2 | C1 | 112.3° | 109.5° |
| C17 | C2 | C3 | 105.5° | 109.6° |
| C17 | C2 | H21 | 108.2° | 109.4° |
| C2 | C17 | H25 | 109.4° | 109.4° |
| C2 | C17 | H26 | 109.4° | 109.5° |
| N1 | C5 | N2 | 119.0° | 120.0° |
| C5 | N1 | C4 | 125.0° | 120.6° |
| C5 | N2 | C6 | 121.6° | 120.0° |
| C5 | N2 | H15 | 119.2° | 120.0° |
| N1 | C4 | C3 | 110.7° | 108.8° |
| N1 | C4 | H1 | 109.2° | 109.6° |
| N1 | C4 | H2 | 109.2° | 109.7° |
| C1 | C2 | C3 | 114.8° | 109.5° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| C2 | C1 | H19 | 109.5° | 109.5° |
| C2 | C1 | H20 | 109.5° | 109.5° |
| C1 | C2 | H21 | 107.9° | 109.5° |
| C2 | C3 | C4 | 110.8° | 109.3° |
| C2 | C3 | H16 | 109.1° | 109.4° |
| C2 | C3 | H17 | 109.1° | 109.5° |
| C3 | C2 | H21 | 107.9° | 109.4° |
| N2 | C6 | C7 | 113.8° | 109.5° |
| N2 | C6 | H4 | 108.4° | 109.4° |
| N2 | C6 | H5 | 108.4° | 109.5° |
| C6 | N2 | H15 | 119.2° | 119.9° |
| C6 | C7 | C8 | 110.7° | 109.5° |
| C7 | C6 | H4 | 108.4° | 109.5° |
| C7 | C6 | H5 | 108.4° | 109.5° |
| C6 | C7 | H7 | 109.1° | 109.5° |
| C6 | C7 | H8 | 109.1° | 109.5° |
| C3 | C4 | H1 | 109.2° | 109.6° |
| C3 | C4 | H2 | 109.2° | 109.5° |
| C4 | C3 | H16 | 109.2° | 109.5° |
| C4 | C3 | H17 | 109.1° | 109.5° |
| C7 | C8 | C9 | 112.5° | 109.5° |
| C8 | C7 | H7 | 109.2° | 109.5° |
| C8 | C7 | H8 | 109.2° | 109.4° |
| C7 | C8 | H9 | 108.7° | 109.4° |
| C7 | C8 | H10 | 108.7° | 109.4° |
| C8 | C9 | C10 | 114.9° | 109.5° |
| C9 | C8 | H9 | 108.7° | 109.5° |
| C9 | C8 | H10 | 108.7° | 109.5° |
| C8 | C9 | H11 | 108.1° | 109.4° |
| C8 | C9 | H12 | 108.1° | 109.5° |
| C15 | C14 | C13 | 120.5° | 120.0° |
| C14 | C15 | C10 | 121.6° | 120.0° |
| C15 | C14 | H3 | 119.7° | 120.0° |
| C14 | C15 | H22 | 119.2° | 120.0° |
| C14 | C13 | C12 | 118.2° | 120.0° |
| C13 | C14 | H3 | 119.7° | 120.0° |
| C14 | C13 | H14 | 120.9° | 119.9° |
| C15 | C10 | C9 | 121.7° | 120.0° |
| C15 | C10 | C11 | 116.5° | 120.0° |
| C10 | C15 | H22 | 119.2° | 120.0° |
| C13 | C12 | C11 | 121.2° | 120.0° |
| C13 | C12 | H13 | 119.4° | 119.9° |
| C12 | C13 | H14 | 120.9° | 120.0° |
| C9 | C10 | C11 | 121.7° | 120.0° |
| C10 | C9 | H11 | 108.1° | 109.5° |
| C10 | C9 | H12 | 108.1° | 109.5° |
| C10 | C11 | C12 | 121.5° | 120.0° |
| C10 | C11 | H6 | 119.2° | 120.0° |
| C12 | C11 | H6 | 119.2° | 120.0° |
| C11 | C12 | H13 | 119.4° | 120.0° |
| H1 | C4 | H2 | 109.4° | 109.6° |
| H4 | C6 | H5 | 109.5° | 109.4° |
| H7 | C7 | H8 | 109.5° | 109.4° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H16 | C3 | H17 | 109.5° | 109.5° |
| H18 | C1 | H19 | 109.5° | 109.5° |
| H18 | C1 | H20 | 109.4° | 109.5° |
| H19 | C1 | H20 | 109.5° | 109.5° |
| H23 | C16 | H24 | 109.5° | 109.7° |
| H25 | C17 | H26 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | N1 | C16 | 2.6° | 175.0° |
| O1 | C5 | N1 | N2 | 178.9° | 180.0° |
| O1 | C5 | N1 | C4 | 175.0° | 5.1° |
| O1 | C5 | N2 | C6 | 10.7° | 5.1° |
| O1 | C5 | N2 | H15 | 169.3° | 174.9° |
| C17 | C16 | N1 | H23 | 120.5° | 119.7° |
| C17 | C16 | N1 | H24 | 120.5° | 119.8° |
| C16 | C17 | C2 | H25 | 120.1° | 119.9° |
| C16 | C17 | C2 | H26 | 120.1° | 120.0° |
| C17 | C16 | N1 | C5 | 135.5° | 126.4° |
| C17 | C16 | N1 | C4 | 51.2° | 53.6° |
| C16 | C17 | C2 | C1 | 173.4° | 178.6° |
| C16 | C17 | C2 | C3 | 60.8° | 61.3° |
| C16 | C17 | C2 | H21 | 54.5° | 58.6° |
| C17 | C16 | H23 | H24 | 118.5° | 120.4° |
| C16 | C17 | H25 | H26 | 119.8° | 120.1° |
| N1 | C16 | C17 | C2 | 56.5° | 54.6° |
| C16 | N1 | C5 | C4 | 172.4° | 180.0° |
| C16 | N1 | C5 | N2 | 176.3° | 5.0° |
| C16 | N1 | C4 | C3 | 51.8° | 53.6° |
| C16 | N1 | C4 | H1 | 172.0° | 173.4° |
| C16 | N1 | C4 | H2 | 68.4° | 66.2° |
| N1 | C16 | H23 | H24 | 118.4° | 120.4° |
| N1 | C16 | C17 | H25 | 176.6° | 65.3° |
| N1 | C16 | C17 | H26 | 63.5° | 174.5° |
| C17 | C2 | C1 | C3 | 120.5° | 120.1° |
| C17 | C2 | C1 | H21 | 119.1° | 120.0° |
| C17 | C2 | C3 | H21 | 115.5° | 120.0° |
| C17 | C2 | C3 | C4 | 63.3° | 61.3° |
| C17 | C2 | C3 | H16 | 176.5° | 58.6° |
| C17 | C2 | C3 | H17 | 56.9° | 178.7° |
| C17 | C2 | C1 | H18 | 180.0° | 179.9° |
| C17 | C2 | C1 | H19 | 60.0° | 59.9° |
| C17 | C2 | C1 | H20 | 60.0° | 60.1° |
| C2 | C17 | C16 | H23 | 177.0° | 65.2° |
| C2 | C17 | C16 | H24 | 64.0° | 174.4° |
| C2 | C17 | H25 | H26 | 119.8° | 120.0° |
| N1 | C5 | N2 | C6 | 170.3° | 174.9° |
| C5 | N1 | C4 | C3 | 135.1° | 126.4° |
| C5 | N1 | C4 | H1 | 14.9° | 6.6° |
| C5 | N1 | C4 | H2 | 104.7° | 113.8° |
| N1 | C5 | N2 | H15 | 9.7° | 5.1° |
| C5 | N1 | C16 | H23 | 15.0° | 113.9° |
| C5 | N1 | C16 | H24 | 104.0° | 6.6° |
| N2 | C5 | N1 | C4 | 3.9° | 175.0° |
| C5 | N2 | C6 | H15 | 180.0° | 180.0° |
| C5 | N2 | C6 | C7 | 159.4° | 180.0° |
| C5 | N2 | C6 | H4 | 38.8° | 60.0° |
| C5 | N2 | C6 | H5 | 80.0° | 60.0° |
| N1 | C4 | C3 | C2 | 59.5° | 54.5° |
| N1 | C4 | C3 | H1 | 120.2° | 119.8° |
| N1 | C4 | C3 | H2 | 120.2° | 119.9° |
| N1 | C4 | H1 | H2 | 119.4° | 120.5° |
| N1 | C4 | C3 | H16 | 179.7° | 65.3° |
| N1 | C4 | C3 | H17 | 60.6° | 174.6° |
| C4 | N1 | C16 | H23 | 171.7° | 66.1° |
| C4 | N1 | C16 | H24 | 69.3° | 173.4° |
| C1 | C2 | C3 | H21 | 120.3° | 119.9° |
| C1 | C2 | C3 | C4 | 172.4° | 178.6° |
| C1 | C2 | C3 | H16 | 52.2° | 61.5° |
| C1 | C2 | C3 | H17 | 67.4° | 58.6° |
| C2 | C1 | H18 | H19 | 120.0° | 120.0° |
| C2 | C1 | H18 | H20 | 120.0° | 120.0° |
| C2 | C1 | H19 | H20 | 120.0° | 120.0° |
| C1 | C2 | C17 | H25 | 53.3° | 61.4° |
| C1 | C2 | C17 | H26 | 66.5° | 58.6° |
| C2 | C3 | C4 | H16 | 120.2° | 119.9° |
| C2 | C3 | C4 | H17 | 120.2° | 120.0° |
| C2 | C3 | C4 | H1 | 179.8° | 174.4° |
| C2 | C3 | C4 | H2 | 60.7° | 65.4° |
| C2 | C3 | H16 | H17 | 119.4° | 120.1° |
| C3 | C2 | C1 | H18 | 59.4° | 60.0° |
| C3 | C2 | C1 | H19 | 179.4° | 180.0° |
| C3 | C2 | C1 | H20 | 60.6° | 60.1° |
| C3 | C2 | C17 | H25 | 179.1° | 58.6° |
| C3 | C2 | C17 | H26 | 59.2° | 178.7° |
| N2 | C6 | C7 | H4 | 120.6° | 120.0° |
| N2 | C6 | C7 | H5 | 120.6° | 120.1° |
| N2 | C6 | C7 | C8 | 173.6° | 180.0° |
| N2 | C6 | H4 | H5 | 118.0° | 120.0° |
| N2 | C6 | C7 | H7 | 66.2° | 59.9° |
| N2 | C6 | C7 | H8 | 53.4° | 60.0° |
| C6 | C7 | C8 | H7 | 120.2° | 120.1° |
| C6 | C7 | C8 | H8 | 120.2° | 120.0° |
| C6 | C7 | C8 | C9 | 176.1° | 180.0° |
| C7 | C6 | H4 | H5 | 118.0° | 120.0° |
| C6 | C7 | H7 | H8 | 119.4° | 120.0° |
| C6 | C7 | C8 | H9 | 55.7° | 60.0° |
| C6 | C7 | C8 | H10 | 63.4° | 60.0° |
| C7 | C6 | N2 | H15 | 20.6° | 0.0° |
| C3 | C4 | H1 | H2 | 119.4° | 120.2° |
| C4 | C3 | H16 | H17 | 119.4° | 120.1° |
| C4 | C3 | C2 | H21 | 52.2° | 58.7° |
| C7 | C8 | C9 | H9 | 120.5° | 120.0° |
| C7 | C8 | C9 | H10 | 120.5° | 120.0° |
| C7 | C8 | C9 | C10 | 176.1° | 180.0° |
| C8 | C7 | C6 | H4 | 52.9° | 60.0° |
| C8 | C7 | C6 | H5 | 65.8° | 59.9° |
| C8 | C7 | H7 | H8 | 119.5° | 119.9° |
| C7 | C8 | H9 | H10 | 118.7° | 119.9° |
| C7 | C8 | C9 | H11 | 55.3° | 60.0° |
| C7 | C8 | C9 | H12 | 63.2° | 60.0° |
| C8 | C9 | C10 | C15 | 79.6° | 90.0° |
| C8 | C9 | C10 | H11 | 120.8° | 120.0° |
| C8 | C9 | C10 | H12 | 120.8° | 120.0° |
| C8 | C9 | C10 | C11 | 104.6° | 90.0° |
| C9 | C8 | C7 | H7 | 63.7° | 60.0° |
| C9 | C8 | C7 | H8 | 56.0° | 60.0° |
| C9 | C8 | H9 | H10 | 118.6° | 120.1° |
| C8 | C9 | H11 | H12 | 117.5° | 120.0° |
| C15 | C14 | C13 | H3 | 180.0° | 179.8° |
| C14 | C15 | C10 | H22 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.6° | 0.1° |
| C14 | C15 | C10 | C9 | 179.8° | 180.0° |
| C14 | C15 | C10 | C11 | 4.1° | 0.0° |
| C15 | C14 | C13 | H14 | 179.5° | 180.0° |
| C13 | C14 | C15 | C10 | 0.4° | 0.0° |
| C14 | C13 | C12 | H14 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 2.3° | 0.0° |
| C14 | C13 | C12 | H13 | 177.7° | 179.9° |
| C13 | C14 | C15 | H22 | 179.6° | 180.0° |
| C15 | C10 | C9 | C11 | 175.9° | 180.0° |
| C15 | C10 | C11 | C12 | 7.0° | 0.0° |
| C10 | C15 | C14 | H3 | 179.6° | 179.8° |
| C15 | C10 | C11 | H6 | 173.0° | 180.0° |
| C15 | C10 | C9 | H11 | 159.6° | 150.1° |
| C15 | C10 | C9 | H12 | 41.2° | 30.0° |
| C13 | C12 | C11 | C10 | 6.3° | 0.0° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H3 | 179.4° | 179.7° |
| C13 | C12 | C11 | H6 | 173.7° | 180.0° |
| C9 | C10 | C11 | C12 | 177.0° | 180.0° |
| C9 | C10 | C11 | H6 | 3.0° | 0.0° |
| C10 | C9 | C8 | H9 | 63.5° | 60.1° |
| C10 | C9 | C8 | H10 | 55.6° | 60.0° |
| C10 | C9 | H11 | H12 | 117.5° | 120.1° |
| C9 | C10 | C15 | H22 | 0.2° | 0.0° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C11 | C10 | C9 | H11 | 16.2° | 30.0° |
| C11 | C10 | C9 | H12 | 134.6° | 150.0° |
| C10 | C11 | C12 | H13 | 173.7° | 180.0° |
| C11 | C10 | C15 | H22 | 175.9° | 180.0° |
| C11 | C12 | C13 | H14 | 177.7° | 180.0° |
| H1 | C4 | C3 | H16 | 60.1° | 54.5° |
| H1 | C4 | C3 | H17 | 59.6° | 65.6° |
| H2 | C4 | C3 | H16 | 59.5° | 174.8° |
| H2 | C4 | C3 | H17 | 179.2° | 54.7° |
| H3 | C14 | C13 | H14 | 0.6° | 0.2° |
| H3 | C14 | C15 | H22 | 0.4° | 0.2° |
| H4 | C6 | C7 | H7 | 173.1° | 60.0° |
| H4 | C6 | C7 | H8 | 67.3° | 180.0° |
| H4 | C6 | N2 | H15 | 141.2° | 120.0° |
| H5 | C6 | C7 | H7 | 54.4° | 180.0° |
| H5 | C6 | C7 | H8 | 174.0° | 60.0° |
| H5 | C6 | N2 | H15 | 100.1° | 120.0° |
| H6 | C11 | C12 | H13 | 6.3° | 0.0° |
| H7 | C7 | C8 | H9 | 175.9° | 180.0° |
| H7 | C7 | C8 | H10 | 56.8° | 60.0° |
| H8 | C7 | C8 | H9 | 64.5° | 60.0° |
| H8 | C7 | C8 | H10 | 176.4° | NaN° |
| H9 | C8 | C9 | H11 | 175.7° | 180.0° |
| H9 | C8 | C9 | H12 | 57.3° | 60.0° |
| H10 | C8 | C9 | H11 | 65.2° | 60.0° |
| H10 | C8 | C9 | H12 | 176.4° | 180.0° |
| H13 | C12 | C13 | H14 | 2.3° | 0.0° |
| H16 | C3 | C2 | H21 | 68.1° | 178.6° |
| H17 | C3 | C2 | H21 | 172.3° | 61.3° |
| H18 | C1 | H19 | H20 | 120.0° | 120.0° |
| H18 | C1 | C2 | H21 | 60.9° | 59.9° |
| H19 | C1 | C2 | H21 | 59.1° | 60.1° |
| H20 | C1 | C2 | H21 | 179.1° | 179.9° |
| H21 | C2 | C17 | H25 | 65.6° | 178.6° |
| H21 | C2 | C17 | H26 | 174.5° | 61.4° |
| H23 | C16 | C17 | H25 | 62.9° | 174.9° |
| H23 | C16 | C17 | H26 | 57.0° | 54.8° |
| H24 | C16 | C17 | H25 | 56.1° | 54.5° |
| H24 | C16 | C17 | H26 | 176.0° | 65.6° |
