55H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C1 | doub | 1.22Å | 1.26Å | |
| C5 | C1 | sing | 1.41Å | 1.42Å | |
| C5 | C4 | doub | 1.36Å | 1.43Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C4 | C3 | sing | 1.41Å | 1.41Å | |
| N1 | C2 | sing | 1.39Å | 1.34Å | |
| C3 | C2 | sing | 1.42Å | 1.48Å | Aromatic |
| C3 | C6 | doub | 1.40Å | 1.48Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.37Å | Aromatic |
| C8 | N4 | sing | 1.31Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.37Å | 1.40Å | Aromatic |
| N4 | C9 | doub | 1.30Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.50Å | |
| C6 | N2 | sing | 1.36Å | 1.38Å | Aromatic |
| C7 | S | sing | 1.76Å | 1.73Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.47Å | |
| C11 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C14 | sing | 1.40Å | 1.36Å | Aromatic |
| C14 | N5 | doub | 1.32Å | 1.36Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C1 | C5 | 121.6° | 119.4° |
| O | C1 | N1 | 115.5° | 119.4° |
| C1 | C5 | C4 | 120.6° | 120.5° |
| C5 | C1 | N1 | 122.9° | 121.2° |
| C1 | C5 | H1 | 119.7° | 119.7° |
| C5 | C4 | C3 | 115.1° | 119.3° |
| C4 | C5 | H1 | 119.7° | 119.8° |
| C5 | C4 | H2 | 122.5° | 120.3° |
| C1 | N1 | C2 | 120.8° | 120.3° |
| C1 | N1 | H4 | 119.6° | 119.9° |
| C4 | C3 | C2 | 121.4° | 119.5° |
| C4 | C3 | C6 | 137.7° | 133.4° |
| C3 | C4 | H2 | 122.4° | 120.4° |
| N1 | C2 | C3 | 119.3° | 119.3° |
| N1 | C2 | N3 | 129.8° | 132.7° |
| C2 | N1 | H4 | 119.6° | 119.8° |
| C2 | C3 | C6 | 100.8° | 107.1° |
| C3 | C2 | N3 | 110.7° | 108.1° |
| C3 | C6 | C7 | 123.6° | 126.6° |
| C3 | C6 | N2 | 111.8° | 106.8° |
| C2 | N3 | N2 | 109.5° | 109.4° |
| N4 | C8 | C7 | 111.9° | 115.2° |
| C8 | N4 | C9 | 113.7° | 117.5° |
| N4 | C8 | H5 | 124.0° | 122.4° |
| C8 | C7 | C6 | 129.1° | 126.0° |
| C8 | C7 | S | 112.0° | 108.0° |
| C7 | C8 | H5 | 124.1° | 122.4° |
| N4 | C9 | S | 112.0° | 109.4° |
| N4 | C9 | C10 | 124.3° | 125.3° |
| C7 | C6 | N2 | 124.4° | 126.6° |
| C6 | C7 | S | 119.0° | 126.0° |
| C6 | N2 | N3 | 107.0° | 108.6° |
| C6 | N2 | H3 | 126.5° | 125.7° |
| C7 | S | C9 | 90.4° | 90.0° |
| N3 | N2 | H3 | 126.5° | 125.7° |
| S | C9 | C10 | 123.7° | 125.3° |
| C9 | C10 | C11 | 116.4° | 120.5° |
| C9 | C10 | C14 | 119.3° | 120.6° |
| C10 | C11 | C12 | 114.7° | 118.3° |
| C11 | C10 | C14 | 124.0° | 118.9° |
| C10 | C11 | H9 | 122.6° | 120.9° |
| C11 | C12 | C13 | 119.9° | 119.3° |
| C11 | C12 | H8 | 120.1° | 120.4° |
| C12 | C11 | H9 | 122.7° | 120.8° |
| C10 | C14 | N5 | 119.1° | 120.6° |
| C10 | C14 | H6 | 120.5° | 119.7° |
| C14 | N5 | C13 | 119.4° | 121.9° |
| N5 | C14 | H6 | 120.5° | 119.7° |
| C12 | C13 | N5 | 122.2° | 121.1° |
| C12 | C13 | H7 | 118.9° | 119.4° |
| C13 | C12 | H8 | 120.1° | 120.3° |
| N5 | C13 | H7 | 118.9° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C1 | C5 | N1 | 179.2° | 179.8° |
| O | C1 | C5 | C4 | 178.1° | 179.9° |
| O | C1 | N1 | C2 | 179.3° | 179.8° |
| O | C1 | C5 | H1 | 2.0° | 0.0° |
| O | C1 | N1 | H4 | 0.7° | 0.1° |
| C1 | C5 | C4 | H1 | 180.0° | 179.9° |
| C1 | C5 | C4 | C3 | 0.2° | 0.1° |
| C5 | C1 | N1 | C2 | 0.1° | 0.4° |
| C1 | C5 | C4 | H2 | 179.8° | 179.9° |
| C5 | C1 | N1 | H4 | 179.9° | 179.7° |
| C4 | C5 | C1 | N1 | 1.1° | 0.2° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 1.6° | 0.1° |
| C5 | C4 | C3 | C6 | 177.7° | 180.0° |
| C1 | N1 | C2 | H4 | 180.0° | 179.9° |
| C1 | N1 | C2 | C3 | 1.9° | 0.4° |
| C1 | N1 | C2 | N3 | 177.5° | 179.8° |
| N1 | C1 | C5 | H1 | 178.9° | 179.8° |
| C4 | C3 | C2 | N1 | 2.8° | 0.1° |
| C4 | C3 | C2 | C6 | 177.3° | 179.9° |
| C4 | C3 | C2 | N3 | 179.1° | 180.0° |
| C4 | C3 | C6 | C7 | 3.8° | 0.1° |
| C4 | C3 | C6 | N2 | 179.4° | 180.0° |
| C3 | C4 | C5 | H1 | 179.7° | 180.0° |
| N1 | C2 | C3 | N3 | 176.3° | 179.9° |
| N1 | C2 | C3 | C6 | 179.9° | 179.8° |
| N1 | C2 | N3 | N2 | 177.8° | 179.8° |
| C2 | C3 | C6 | C7 | 179.6° | 180.0° |
| C2 | C3 | C6 | N2 | 4.1° | 0.0° |
| C3 | C2 | N3 | N2 | 2.0° | 0.0° |
| C2 | C3 | C4 | H2 | 178.4° | 179.9° |
| C3 | C2 | N1 | H4 | 178.0° | 179.7° |
| C6 | C3 | C2 | N3 | 3.6° | 0.0° |
| C3 | C6 | C7 | C8 | 22.0° | 134.8° |
| C3 | C6 | C7 | N2 | 174.9° | 179.9° |
| C3 | C6 | C7 | S | 159.5° | 44.9° |
| C3 | C6 | N2 | N3 | 3.2° | 0.0° |
| C6 | C3 | C4 | H2 | 2.3° | 0.1° |
| C3 | C6 | N2 | H3 | 176.8° | 179.9° |
| C2 | N3 | N2 | C6 | 0.7° | 0.0° |
| C2 | N3 | N2 | H3 | 179.2° | 180.0° |
| N3 | C2 | N1 | H4 | 2.5° | 0.1° |
| N4 | C8 | C7 | H5 | 180.0° | 179.6° |
| N4 | C8 | C7 | C6 | 177.3° | 179.8° |
| N4 | C8 | C7 | S | 1.2° | 0.4° |
| C8 | N4 | C9 | S | 2.0° | 0.3° |
| C8 | N4 | C9 | C10 | 176.4° | 179.8° |
| C7 | C8 | N4 | C9 | 2.1° | 0.5° |
| C8 | C7 | C6 | S | 178.5° | 179.7° |
| C8 | C7 | C6 | N2 | 152.9° | 45.3° |
| C8 | C7 | S | C9 | 0.1° | 0.2° |
| N4 | C9 | S | C7 | 1.0° | 0.0° |
| N4 | C9 | S | C10 | 178.3° | 179.9° |
| N4 | C9 | C10 | C11 | 17.4° | 0.4° |
| N4 | C9 | C10 | C14 | 156.6° | 180.0° |
| C9 | N4 | C8 | H5 | 178.0° | 180.0° |
| C7 | C6 | N2 | N3 | 178.7° | 180.0° |
| C6 | C7 | S | C9 | 178.6° | 180.0° |
| C7 | C6 | N2 | H3 | 1.3° | 0.0° |
| C6 | C7 | C8 | H5 | 2.6° | 0.3° |
| N2 | C6 | C7 | S | 25.6° | 135.0° |
| C6 | N2 | N3 | H3 | 180.0° | 180.0° |
| C7 | S | C9 | C10 | 177.3° | 179.9° |
| S | C7 | C8 | H5 | 178.8° | 180.0° |
| S | C9 | C10 | C11 | 164.5° | 179.7° |
| S | C9 | C10 | C14 | 21.6° | 0.1° |
| C9 | C10 | C11 | C14 | 173.6° | 179.6° |
| C9 | C10 | C11 | C12 | 178.7° | 179.8° |
| C9 | C10 | C14 | N5 | 177.1° | 180.0° |
| C9 | C10 | C14 | H6 | 2.9° | 0.0° |
| C9 | C10 | C11 | H9 | 1.3° | 0.1° |
| C10 | C11 | C12 | H9 | 180.0° | 179.7° |
| C11 | C10 | C14 | N5 | 9.4° | 0.3° |
| C10 | C11 | C12 | C13 | 1.5° | 0.6° |
| C11 | C10 | C14 | H6 | 170.6° | 179.7° |
| C10 | C11 | C12 | H8 | 178.4° | 179.7° |
| C12 | C11 | C10 | C14 | 5.1° | 0.6° |
| C11 | C12 | C13 | H8 | 180.0° | 179.7° |
| C11 | C12 | C13 | N5 | 2.7° | 0.3° |
| C11 | C12 | C13 | H7 | 177.4° | 179.7° |
| C10 | C14 | N5 | H6 | 180.0° | 180.0° |
| C10 | C14 | N5 | C13 | 10.0° | 0.1° |
| C14 | C10 | C11 | H9 | 174.9° | 179.7° |
| C14 | N5 | C13 | C12 | 6.9° | 0.1° |
| C14 | N5 | C13 | H7 | 173.1° | 180.0° |
| C12 | C13 | N5 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | H9 | 178.5° | 179.7° |
| C13 | N5 | C14 | H6 | 170.0° | 180.0° |
| N5 | C13 | C12 | H8 | 177.3° | 180.0° |
| H1 | C5 | C4 | H2 | 0.2° | 0.1° |
| H7 | C13 | C12 | H8 | 2.7° | 0.0° |
| H8 | C12 | C11 | H9 | 1.6° | 0.0° |
