89X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CZ | CE1 | doub | 1.38Å | 1.40Å | Aromatic |
| CZ | CE2 | sing | 1.38Å | 1.38Å | Aromatic |
| CE1 | CD1 | sing | 1.38Å | 1.36Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| CE2 | CD2 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| CD1 | CG | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| CD2 | CG | sing | 1.38Å | 1.37Å | Aromatic |
| O4 | C9 | doub | 1.22Å | 1.22Å | |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| C11 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.47Å | |
| C10 | N4 | sing | 1.47Å | 1.45Å | |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | N4 | sing | 1.35Å | 1.40Å | |
| C9 | N3 | sing | 1.35Å | 1.38Å | |
| CB | N2 | sing | 1.46Å | 1.45Å | |
| CB | CA | sing | 1.51Å | 1.51Å | |
| N2 | C3 | sing | 1.35Å | 1.39Å | |
| O | C3 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | N3 | sing | 1.47Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| CA | O2 | doub | 1.21Å | 1.23Å | |
| CA | N | sing | 1.35Å | 1.44Å | |
| N | O1 | sing | 1.42Å | 1.41Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| CB | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | 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 | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| CD1 | H24 | sing | 1.08Å | 1.08Å | |
| CE1 | H25 | sing | 1.08Å | 1.08Å | |
| CZ | H26 | sing | 1.08Å | 1.08Å | |
| CE2 | H27 | sing | 1.08Å | 1.08Å | |
| CD2 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CE1 | CZ | CE2 | 116.9° | 120.0° |
| CZ | CE1 | CD1 | 121.2° | 120.0° |
| CZ | CE1 | H25 | 119.4° | 120.0° |
| CE1 | CZ | H26 | 121.5° | 120.0° |
| CZ | CE2 | CD2 | 122.8° | 120.0° |
| CE2 | CZ | H26 | 121.6° | 120.0° |
| CZ | CE2 | H27 | 118.6° | 120.1° |
| CE1 | CD1 | CG | 121.0° | 120.0° |
| CE1 | CD1 | H24 | 119.5° | 120.0° |
| CD1 | CE1 | H25 | 119.4° | 120.0° |
| C12 | C13 | C14 | 119.5° | 120.0° |
| C13 | C12 | C11 | 122.4° | 120.0° |
| C13 | C12 | H19 | 118.8° | 120.1° |
| C12 | C13 | H20 | 120.2° | 120.0° |
| C13 | C14 | C15 | 119.0° | 120.0° |
| C14 | C13 | H20 | 120.2° | 120.0° |
| C13 | C14 | H21 | 120.5° | 120.0° |
| CE2 | CD2 | CG | 119.3° | 120.0° |
| CD2 | CE2 | H27 | 118.6° | 120.0° |
| CE2 | CD2 | H28 | 120.4° | 120.0° |
| C12 | C11 | C10 | 120.7° | 120.0° |
| C12 | C11 | C16 | 117.9° | 120.0° |
| C11 | C12 | H19 | 118.8° | 120.0° |
| CD1 | CG | CD2 | 118.7° | 120.0° |
| CD1 | CG | CB | 120.8° | 120.0° |
| CG | CD1 | H24 | 119.5° | 120.0° |
| C14 | C15 | C16 | 121.3° | 120.0° |
| C15 | C14 | H21 | 120.5° | 120.0° |
| C14 | C15 | H22 | 119.3° | 120.0° |
| CD2 | CG | CB | 120.1° | 120.0° |
| CG | CD2 | H28 | 120.4° | 120.0° |
| O4 | C9 | N4 | 127.8° | 120.0° |
| O4 | C9 | N3 | 119.8° | 120.0° |
| C10 | C11 | C16 | 121.4° | 120.0° |
| C11 | C10 | N4 | 108.4° | 109.4° |
| C11 | C10 | H17 | 109.7° | 109.5° |
| C11 | C10 | H18 | 109.8° | 109.5° |
| C11 | C16 | C15 | 119.9° | 120.0° |
| C11 | C16 | H23 | 120.1° | 120.0° |
| CG | CB | N2 | 115.2° | 109.5° |
| CG | CB | CA | 111.1° | 109.4° |
| CG | CB | H3 | 108.1° | 109.5° |
| C10 | N4 | C9 | 124.6° | 120.0° |
| C10 | N4 | H16 | 117.7° | 120.0° |
| N4 | C10 | H17 | 109.7° | 109.5° |
| N4 | C10 | H18 | 109.7° | 109.5° |
| C16 | C15 | H22 | 119.3° | 120.0° |
| C15 | C16 | H23 | 120.1° | 120.0° |
| N4 | C9 | N3 | 112.3° | 120.0° |
| C9 | N4 | H16 | 117.7° | 120.0° |
| C9 | N3 | C4 | 123.7° | 120.0° |
| C9 | N3 | H15 | 118.2° | 120.0° |
| N2 | CB | CA | 106.1° | 109.5° |
| CB | N2 | C3 | 120.7° | 120.0° |
| N2 | CB | H3 | 108.4° | 109.5° |
| CB | N2 | H4 | 119.6° | 120.0° |
| CB | CA | O2 | 126.5° | 120.0° |
| CB | CA | N | 109.3° | 120.0° |
| CA | CB | H3 | 107.6° | 109.4° |
| N2 | C3 | O | 125.1° | 120.0° |
| N2 | C3 | C4 | 116.3° | 120.0° |
| C3 | N2 | H4 | 119.7° | 120.0° |
| O | C3 | C4 | 118.5° | 120.0° |
| C3 | C4 | N3 | 122.2° | 109.5° |
| C3 | C4 | C5 | 110.2° | 109.5° |
| C3 | C4 | H5 | 105.6° | 109.5° |
| N3 | C4 | C5 | 106.1° | 109.4° |
| N3 | C4 | H5 | 106.3° | 109.5° |
| C4 | N3 | H15 | 118.2° | 120.0° |
| C4 | C5 | C6 | 117.5° | 109.5° |
| C5 | C4 | H5 | 105.1° | 109.5° |
| C4 | C5 | H6 | 107.4° | 109.5° |
| C4 | C5 | H7 | 107.4° | 109.5° |
| O2 | CA | N | 124.1° | 120.0° |
| CA | N | O1 | 112.4° | 120.0° |
| CA | N | H2 | 123.8° | 120.0° |
| N | O1 | H1 | 109.5° | 114.0° |
| O1 | N | H2 | 123.8° | 120.0° |
| C5 | C6 | C7 | 112.1° | 109.5° |
| C5 | C6 | C8 | 107.3° | 109.5° |
| C6 | C5 | H6 | 107.4° | 109.5° |
| C6 | C5 | H7 | 107.4° | 109.5° |
| C5 | C6 | H8 | 109.0° | 109.5° |
| C7 | C6 | C8 | 110.1° | 109.5° |
| C7 | C6 | H8 | 109.1° | 109.5° |
| C6 | C7 | H9 | 109.5° | 109.5° |
| C6 | C7 | H10 | 109.5° | 109.5° |
| C6 | C7 | H11 | 109.5° | 109.5° |
| C8 | C6 | H8 | 109.2° | 109.5° |
| C6 | C8 | H12 | 109.5° | 109.4° |
| C6 | C8 | H13 | 109.5° | 109.5° |
| C6 | C8 | H14 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.4° | 109.4° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H9 | C7 | H11 | 109.4° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H14 | 109.4° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CE1 | CZ | CE2 | H26 | 180.0° | 179.9° |
| CZ | CE1 | CD1 | H25 | 180.0° | 180.0° |
| CE1 | CZ | CE2 | CD2 | 2.1° | 0.3° |
| CZ | CE1 | CD1 | CG | 2.4° | 0.0° |
| CZ | CE1 | CD1 | H24 | 177.6° | 180.0° |
| CE1 | CZ | CE2 | H27 | 177.9° | 180.0° |
| CE2 | CZ | CE1 | CD1 | 1.4° | 0.0° |
| CZ | CE2 | CD2 | H27 | 180.0° | 179.7° |
| CZ | CE2 | CD2 | CG | 3.8° | 0.5° |
| CE2 | CZ | CE1 | H25 | 178.6° | 180.0° |
| CZ | CE2 | CD2 | H28 | 176.2° | 180.0° |
| CE1 | CD1 | CG | H24 | 180.0° | 180.0° |
| CE1 | CD1 | CG | CD2 | 4.1° | 0.3° |
| CE1 | CD1 | CG | CB | 176.6° | 179.9° |
| CD1 | CE1 | CZ | H26 | 178.6° | 180.0° |
| C12 | C13 | C14 | H20 | 180.0° | 180.0° |
| C13 | C12 | C11 | H19 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.0° | 0.0° |
| C13 | C12 | C11 | C10 | 179.9° | 179.9° |
| C13 | C12 | C11 | C16 | 0.6° | 0.3° |
| C12 | C13 | C14 | H21 | 179.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C13 | C14 | C15 | H21 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.9° | 0.2° |
| C14 | C13 | C12 | H19 | 179.7° | 180.0° |
| C13 | C14 | C15 | H22 | 179.1° | 180.0° |
| CE2 | CD2 | CG | CD1 | 4.6° | 0.5° |
| CE2 | CD2 | CG | H28 | 180.0° | 179.5° |
| CE2 | CD2 | CG | CB | 177.2° | 179.7° |
| CD2 | CE2 | CZ | H26 | 177.9° | 179.8° |
| C12 | C11 | C10 | C16 | 179.2° | 179.7° |
| C12 | C11 | C10 | N4 | 132.7° | 89.7° |
| C12 | C11 | C16 | C15 | 0.8° | 0.5° |
| C12 | C11 | C10 | H17 | 107.5° | 150.3° |
| C12 | C11 | C10 | H18 | 12.9° | 30.2° |
| C11 | C12 | C13 | H20 | 179.7° | 180.0° |
| C12 | C11 | C16 | H23 | 179.2° | 179.7° |
| CD1 | CG | CD2 | CB | 172.6° | 179.8° |
| CD1 | CG | CB | N2 | 7.8° | 140.0° |
| CD1 | CG | CB | CA | 128.5° | 100.0° |
| CD1 | CG | CB | H3 | 113.6° | 19.9° |
| CG | CD1 | CE1 | H25 | 177.5° | 180.0° |
| CD1 | CG | CD2 | H28 | 175.4° | 180.0° |
| C14 | C15 | C16 | C11 | 0.1° | 0.5° |
| C14 | C15 | C16 | H22 | 180.0° | 179.7° |
| C15 | C14 | C13 | H20 | 179.0° | 180.0° |
| C14 | C15 | C16 | H23 | 180.0° | 179.7° |
| CD2 | CG | CB | N2 | 179.8° | 40.2° |
| CD2 | CG | CB | CA | 59.1° | 79.8° |
| CD2 | CG | CB | H3 | 58.8° | 160.3° |
| CD2 | CG | CD1 | H24 | 175.9° | 179.8° |
| CG | CD2 | CE2 | H27 | 176.2° | 179.7° |
| O4 | C9 | N4 | C10 | 2.6° | 0.0° |
| O4 | C9 | N4 | N3 | 176.2° | 180.0° |
| O4 | C9 | N3 | C4 | 12.4° | 0.0° |
| O4 | C9 | N3 | H15 | 167.5° | 180.0° |
| O4 | C9 | N4 | H16 | 177.4° | 180.0° |
| C11 | C10 | N4 | H17 | 119.8° | 120.0° |
| C11 | C10 | N4 | H18 | 119.8° | 120.0° |
| C10 | C11 | C16 | C15 | 180.0° | 179.7° |
| C11 | C10 | N4 | C9 | 92.5° | 180.0° |
| C11 | C10 | N4 | H16 | 87.5° | 0.0° |
| C11 | C10 | H17 | H18 | 120.5° | 120.0° |
| C10 | C11 | C12 | H19 | 0.1° | 0.0° |
| C10 | C11 | C16 | H23 | 0.0° | 0.0° |
| C16 | C11 | C10 | N4 | 46.5° | 90.0° |
| C11 | C16 | C15 | H23 | 180.0° | 179.8° |
| C16 | C11 | C10 | H17 | 73.3° | 30.0° |
| C16 | C11 | C10 | H18 | 166.4° | 150.0° |
| C16 | C11 | C12 | H19 | 179.4° | 179.7° |
| C11 | C16 | C15 | H22 | 179.9° | 179.7° |
| CG | CB | N2 | CA | 123.5° | 120.0° |
| CG | CB | N2 | H3 | 121.2° | 120.0° |
| CG | CB | CA | H3 | 118.2° | 120.0° |
| CG | CB | N2 | C3 | 117.4° | 155.0° |
| CG | CB | CA | O2 | 73.0° | 120.0° |
| CG | CB | CA | N | 108.7° | 60.0° |
| CG | CB | N2 | H4 | 62.6° | 25.0° |
| CB | CG | CD1 | H24 | 3.4° | 0.1° |
| CB | CG | CD2 | H28 | 2.8° | 0.2° |
| C10 | N4 | C9 | H16 | 180.0° | 180.0° |
| C10 | N4 | C9 | N3 | 178.8° | 180.0° |
| N4 | C10 | H17 | H18 | 120.5° | 120.0° |
| C16 | C15 | C14 | H21 | 179.1° | 179.8° |
| N4 | C9 | N3 | C4 | 171.0° | 180.0° |
| N4 | C9 | N3 | H15 | 9.0° | 0.0° |
| C9 | N4 | C10 | H17 | 147.7° | 60.1° |
| C9 | N4 | C10 | H18 | 27.4° | 60.0° |
| C9 | N3 | C4 | C3 | 75.9° | 155.0° |
| C9 | N3 | C4 | H15 | 180.0° | 180.0° |
| C9 | N3 | C4 | C5 | 156.7° | 85.0° |
| C9 | N3 | C4 | H5 | 45.2° | 35.0° |
| N3 | C9 | N4 | H16 | 1.2° | 0.0° |
| N2 | CB | CA | H3 | 115.8° | 120.0° |
| CB | N2 | C3 | H4 | 180.0° | 180.0° |
| CB | N2 | C3 | O | 2.3° | 0.0° |
| CB | N2 | C3 | C4 | 174.7° | 180.0° |
| N2 | CB | CA | O2 | 53.0° | 0.0° |
| N2 | CB | CA | N | 125.3° | 180.0° |
| CA | CB | N2 | C3 | 119.2° | 85.0° |
| CB | CA | O2 | N | 178.1° | 180.0° |
| CB | CA | N | O1 | 179.1° | 180.0° |
| CB | CA | N | H2 | 0.9° | 0.0° |
| CA | CB | N2 | H4 | 60.8° | 95.0° |
| N2 | C3 | O | C4 | 176.9° | 179.9° |
| N2 | C3 | C4 | N3 | 6.7° | 180.0° |
| N2 | C3 | C4 | C5 | 118.8° | 60.0° |
| C3 | N2 | CB | H3 | 3.9° | 35.0° |
| N2 | C3 | C4 | H5 | 128.1° | 60.0° |
| O | C3 | C4 | N3 | 176.2° | 0.1° |
| O | C3 | C4 | C5 | 58.3° | 120.0° |
| O | C3 | N2 | H4 | 177.7° | 180.0° |
| O | C3 | C4 | H5 | 54.8° | 120.0° |
| C3 | C4 | N3 | C5 | 127.4° | 120.0° |
| C3 | C4 | N3 | H5 | 121.1° | 120.0° |
| C3 | C4 | C5 | H5 | 113.4° | 120.0° |
| C3 | C4 | C5 | C6 | 64.2° | 175.0° |
| C4 | C3 | N2 | H4 | 5.4° | 0.0° |
| C3 | C4 | C5 | H6 | 57.0° | 65.0° |
| C3 | C4 | C5 | H7 | 174.6° | 55.0° |
| C3 | C4 | N3 | H15 | 104.1° | 24.9° |
| N3 | C4 | C5 | H5 | 112.4° | 120.0° |
| N3 | C4 | C5 | C6 | 70.0° | 65.0° |
| N3 | C4 | C5 | H6 | 168.8° | 55.0° |
| N3 | C4 | C5 | H7 | 51.1° | 175.0° |
| C4 | C5 | C6 | H6 | 121.2° | 120.1° |
| C4 | C5 | C6 | H7 | 121.2° | 120.0° |
| C4 | C5 | C6 | C7 | 85.5° | 175.0° |
| C4 | C5 | C6 | C8 | 153.6° | 65.0° |
| C4 | C5 | H6 | H7 | 116.3° | 120.0° |
| C4 | C5 | C6 | H8 | 35.4° | 55.0° |
| C5 | C4 | N3 | H15 | 23.3° | 95.0° |
| O2 | CA | N | O1 | 2.5° | 0.0° |
| O2 | CA | N | H2 | 177.4° | 180.0° |
| O2 | CA | CB | H3 | 168.8° | 120.0° |
| CA | N | O1 | H2 | 180.0° | 180.0° |
| CA | N | O1 | H1 | 1.1° | 180.0° |
| N | CA | CB | H3 | 9.5° | 60.0° |
| C5 | C6 | C7 | C8 | 119.3° | 120.0° |
| C5 | C6 | C7 | H8 | 120.9° | 120.0° |
| C5 | C6 | C8 | H8 | 118.0° | 120.0° |
| C6 | C5 | C4 | H5 | 177.6° | 55.0° |
| C6 | C5 | H6 | H7 | 116.3° | 120.0° |
| C5 | C6 | C7 | H9 | 180.0° | 60.0° |
| C5 | C6 | C7 | H10 | 60.0° | 180.0° |
| C5 | C6 | C7 | H11 | 60.0° | 60.0° |
| C5 | C6 | C8 | H12 | 180.0° | 60.0° |
| C5 | C6 | C8 | H13 | 60.0° | 180.0° |
| C5 | C6 | C8 | H14 | 60.0° | 60.0° |
| C7 | C6 | C8 | H8 | 119.8° | 120.0° |
| C7 | C6 | C5 | H6 | 35.7° | 55.0° |
| C7 | C6 | C5 | H7 | 153.3° | 65.0° |
| C6 | C7 | H9 | H10 | 120.0° | 120.0° |
| C6 | C7 | H9 | H11 | 120.0° | 120.0° |
| C6 | C7 | H10 | H11 | 120.0° | 120.0° |
| C7 | C6 | C8 | H12 | 57.8° | 180.0° |
| C7 | C6 | C8 | H13 | 62.2° | 60.0° |
| C7 | C6 | C8 | H14 | 177.8° | 60.0° |
| C8 | C6 | C5 | H6 | 85.3° | 174.9° |
| C8 | C6 | C5 | H7 | 32.4° | 55.0° |
| C8 | C6 | C7 | H9 | 60.7° | 60.0° |
| C8 | C6 | C7 | H10 | 179.3° | 60.0° |
| C8 | C6 | C7 | H11 | 59.3° | 180.0° |
| C6 | C8 | H12 | H13 | 120.0° | 120.0° |
| C6 | C8 | H12 | H14 | 120.0° | 120.0° |
| C6 | C8 | H13 | H14 | 120.0° | 120.0° |
| H1 | O1 | N | H2 | 178.9° | 0.0° |
| H3 | CB | N2 | H4 | 176.2° | 145.0° |
| H5 | C4 | C5 | H6 | 56.4° | 175.0° |
| H5 | C4 | C5 | H7 | 61.2° | 65.0° |
| H5 | C4 | N3 | H15 | 134.8° | 145.0° |
| H6 | C5 | C6 | H8 | 156.6° | 65.0° |
| H7 | C5 | C6 | H8 | 85.7° | 175.0° |
| H8 | C6 | C7 | H9 | 59.1° | 180.0° |
| H8 | C6 | C7 | H10 | 60.9° | 60.0° |
| H8 | C6 | C7 | H11 | 179.1° | 60.0° |
| H8 | C6 | C8 | H12 | 62.0° | 60.0° |
| H8 | C6 | C8 | H13 | 178.0° | 60.0° |
| H8 | C6 | C8 | H14 | 58.0° | 179.9° |
| H9 | C7 | H10 | H11 | 120.0° | 120.0° |
| H12 | C8 | H13 | H14 | 120.0° | 120.1° |
| H16 | N4 | C10 | H17 | 32.3° | 120.0° |
| H16 | N4 | C10 | H18 | 152.6° | 120.0° |
| H19 | C12 | C13 | H20 | 0.3° | 0.1° |
| H20 | C13 | C14 | H21 | 1.0° | 0.1° |
| H21 | C14 | C15 | H22 | 0.9° | 0.1° |
| H22 | C15 | C16 | H23 | 0.1° | 0.0° |
| H24 | CD1 | CE1 | H25 | 2.5° | 0.0° |
| H25 | CE1 | CZ | H26 | 1.4° | 0.1° |
| H26 | CZ | CE2 | H27 | 2.1° | 0.0° |
| H27 | CE2 | CD2 | H28 | 3.8° | 0.3° |
