V4D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.38Å | 1.34Å | |
| C | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C | N6 | sing | 1.33Å | 1.36Å | Aromatic |
| N1 | C1 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| N6 | C8 | doub | 1.33Å | 1.33Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C1 | sing | 1.38Å | 1.36Å | |
| N2 | C2 | sing | 1.40Å | 1.42Å | |
| C1 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N4 | sing | 1.33Å | 1.33Å | Aromatic |
| C8 | O2 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | N5 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
| C9 | O2 | sing | 1.36Å | 1.39Å | |
| C9 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| N5 | C13 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.77Å | |
| N3 | S | sing | 1.66Å | 1.60Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.47Å | 1.44Å | Aromatic |
| S | O | doub | 1.42Å | 1.43Å | |
| C13 | C14 | doub | 1.34Å | 1.36Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | N1 | 117.1° | 120.0° |
| N | C | N6 | 117.6° | 120.0° |
| C | N | H11 | 109.5° | 120.0° |
| C | N | H12 | 109.5° | 119.9° |
| N1 | C | N6 | 125.3° | 120.0° |
| C | N1 | C1 | 113.8° | 120.0° |
| C | N6 | C8 | 113.5° | 120.0° |
| N1 | C1 | N2 | 116.8° | 120.0° |
| N1 | C1 | N4 | 126.5° | 120.0° |
| C10 | C11 | C12 | 118.7° | 120.0° |
| C11 | C10 | C9 | 120.4° | 120.6° |
| C11 | C10 | H5 | 119.8° | 119.7° |
| C10 | C11 | H6 | 120.7° | 120.0° |
| C11 | C12 | N5 | 130.7° | 133.4° |
| C11 | C12 | C15 | 121.8° | 119.5° |
| C12 | C11 | H6 | 120.7° | 120.0° |
| N6 | C8 | N4 | 127.5° | 120.1° |
| N6 | C8 | O2 | 122.6° | 120.0° |
| C10 | C9 | O2 | 116.1° | 119.9° |
| C10 | C9 | C16 | 121.1° | 120.3° |
| C9 | C10 | H5 | 119.8° | 119.7° |
| C1 | N2 | C2 | 132.6° | 120.0° |
| N2 | C1 | N4 | 116.6° | 120.0° |
| C1 | N2 | H4 | 113.7° | 120.0° |
| N2 | C2 | C7 | 119.4° | 120.1° |
| N2 | C2 | C3 | 121.4° | 120.1° |
| C2 | N2 | H4 | 113.7° | 120.0° |
| C1 | N4 | C8 | 113.4° | 120.0° |
| C2 | C7 | C6 | 120.5° | 119.9° |
| C7 | C2 | C3 | 119.2° | 119.8° |
| C2 | C7 | H3 | 119.8° | 120.0° |
| C7 | C6 | C5 | 119.5° | 120.1° |
| C7 | C6 | H2 | 120.3° | 120.0° |
| C6 | C7 | H3 | 119.7° | 120.0° |
| N4 | C8 | O2 | 110.0° | 120.0° |
| C8 | O2 | C9 | 122.6° | 118.0° |
| C2 | C3 | C4 | 120.6° | 119.9° |
| C2 | C3 | H14 | 119.7° | 120.0° |
| C6 | C5 | C4 | 120.6° | 120.2° |
| C6 | C5 | S | 119.9° | 119.9° |
| C5 | C6 | H2 | 120.2° | 119.9° |
| N5 | C12 | C15 | 107.6° | 107.1° |
| C12 | N5 | C13 | 108.9° | 109.9° |
| C12 | N5 | H15 | 125.5° | 125.0° |
| C12 | C15 | C16 | 118.7° | 120.0° |
| C12 | C15 | C14 | 106.6° | 106.1° |
| O2 | C9 | C16 | 122.3° | 119.8° |
| C9 | C16 | C15 | 119.3° | 119.6° |
| C9 | C16 | H13 | 120.3° | 120.3° |
| N5 | C13 | C14 | 110.0° | 109.9° |
| N5 | C13 | H9 | 125.0° | 125.1° |
| C13 | N5 | H15 | 125.6° | 125.1° |
| C3 | C4 | C5 | 119.5° | 120.1° |
| C3 | C4 | H1 | 120.2° | 120.0° |
| C4 | C3 | H14 | 119.7° | 120.1° |
| C4 | C5 | S | 119.5° | 119.9° |
| C5 | C4 | H1 | 120.2° | 120.0° |
| C5 | S | N3 | 108.1° | 107.2° |
| C5 | S | O1 | 107.8° | 106.4° |
| C5 | S | O | 107.4° | 106.4° |
| N3 | S | O1 | 107.3° | 106.4° |
| N3 | S | O | 107.2° | 106.4° |
| S | N3 | H7 | 109.5° | 120.0° |
| S | N3 | H8 | 109.5° | 120.0° |
| O1 | S | O | 118.6° | 123.2° |
| C16 | C15 | C14 | 134.7° | 133.9° |
| C15 | C16 | H13 | 120.3° | 120.2° |
| C15 | C14 | C13 | 107.0° | 107.0° |
| C15 | C14 | H10 | 126.5° | 126.5° |
| C14 | C13 | H9 | 125.0° | 125.0° |
| C13 | C14 | H10 | 126.5° | 126.5° |
| H7 | N3 | H8 | 109.4° | 119.9° |
| H11 | N | H12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | N1 | N6 | 177.9° | 180.0° |
| N | C | N1 | C1 | 176.0° | 180.0° |
| N | C | N6 | C8 | 175.8° | 180.0° |
| C | N | H11 | H12 | 120.0° | 180.0° |
| N1 | C | N6 | C8 | 2.1° | 0.0° |
| C | N1 | C1 | N2 | 175.8° | 180.0° |
| C | N1 | C1 | N4 | 0.7° | 0.0° |
| N1 | C | N | H11 | 0.0° | 0.0° |
| N1 | C | N | H12 | 120.0° | 180.0° |
| N6 | C | N1 | C1 | 1.9° | 0.0° |
| C | N6 | C8 | N4 | 0.4° | 0.0° |
| C | N6 | C8 | O2 | 178.9° | 180.0° |
| N6 | C | N | H11 | 178.1° | 180.0° |
| N6 | C | N | H12 | 58.0° | 0.0° |
| N1 | C1 | N2 | N4 | 176.9° | 180.0° |
| N1 | C1 | N2 | C2 | 179.6° | 5.9° |
| N1 | C1 | N4 | C8 | 2.8° | 0.0° |
| N1 | C1 | N2 | H4 | 0.4° | 174.1° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | N5 | 179.2° | 180.0° |
| C10 | C11 | C12 | C15 | 0.6° | 0.0° |
| C11 | C10 | C9 | O2 | 171.8° | 180.0° |
| C11 | C10 | C9 | C16 | 0.9° | 0.3° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C11 | C12 | N5 | C15 | 179.8° | 180.0° |
| C11 | C12 | N5 | C13 | 179.9° | 180.0° |
| C11 | C12 | C15 | C16 | 0.3° | 0.2° |
| C11 | C12 | C15 | C14 | 179.9° | 180.0° |
| C12 | C11 | C10 | H5 | 179.9° | 180.0° |
| C11 | C12 | N5 | H15 | 0.2° | 0.0° |
| N6 | C8 | N4 | C1 | 2.6° | 0.0° |
| N6 | C8 | N4 | O2 | 179.4° | 180.0° |
| N6 | C8 | O2 | C9 | 3.0° | 4.9° |
| C10 | C9 | O2 | C8 | 74.7° | 113.5° |
| C10 | C9 | O2 | C16 | 172.5° | 179.7° |
| C10 | C9 | C16 | C15 | 1.2° | 0.6° |
| C9 | C10 | C11 | H6 | 180.0° | 179.9° |
| C10 | C9 | C16 | H13 | 178.8° | 179.7° |
| C1 | N2 | C2 | H4 | 180.0° | 180.0° |
| C1 | N2 | C2 | C7 | 157.6° | 145.7° |
| N2 | C1 | N4 | C8 | 173.7° | 180.0° |
| C1 | N2 | C2 | C3 | 21.8° | 34.5° |
| C2 | N2 | C1 | N4 | 2.7° | 174.1° |
| N2 | C2 | C7 | C3 | 179.5° | 179.8° |
| N2 | C2 | C7 | C6 | 179.4° | 180.0° |
| N2 | C2 | C3 | C4 | 179.1° | 179.7° |
| N2 | C2 | C7 | H3 | 0.6° | 0.2° |
| N2 | C2 | C3 | H14 | 0.9° | 0.2° |
| C1 | N4 | C8 | O2 | 176.8° | 180.0° |
| N4 | C1 | N2 | H4 | 177.3° | 5.9° |
| C2 | C7 | C6 | H3 | 180.0° | 179.8° |
| C2 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C2 | C3 | C4 | 0.4° | 0.5° |
| C2 | C7 | C6 | H2 | 179.9° | 180.0° |
| C7 | C2 | N2 | H4 | 22.4° | 34.4° |
| C7 | C2 | C3 | H14 | 179.6° | 180.0° |
| C6 | C7 | C2 | C3 | 0.1° | 0.2° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C7 | C6 | C5 | S | 179.9° | 180.0° |
| N4 | C8 | O2 | C9 | 176.4° | 175.1° |
| C8 | O2 | C9 | C16 | 112.8° | 66.2° |
| C2 | C3 | C4 | H14 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.5° | 0.5° |
| C2 | C3 | C4 | H1 | 179.5° | 179.7° |
| C3 | C2 | C7 | H3 | 179.9° | 180.0° |
| C3 | C2 | N2 | H4 | 158.1° | 145.4° |
| C6 | C5 | C4 | C3 | 0.3° | 0.3° |
| C6 | C5 | C4 | S | 179.9° | 180.0° |
| C6 | C5 | S | N3 | 91.3° | 90.0° |
| C6 | C5 | S | O1 | 24.5° | 156.4° |
| C6 | C5 | S | O | 153.4° | 23.5° |
| C6 | C5 | C4 | H1 | 179.7° | 180.0° |
| C5 | C6 | C7 | H3 | 179.9° | 179.8° |
| C12 | N5 | C13 | H15 | 180.0° | 180.0° |
| N5 | C12 | C15 | C16 | 179.5° | 179.7° |
| N5 | C12 | C15 | C14 | 0.1° | 0.0° |
| C12 | N5 | C13 | C14 | 0.1° | 0.0° |
| N5 | C12 | C11 | H6 | 0.8° | 0.0° |
| C12 | N5 | C13 | H9 | 179.9° | 180.0° |
| C12 | C15 | C16 | C9 | 0.6° | 0.5° |
| C15 | C12 | N5 | C13 | 0.1° | 0.0° |
| C12 | C15 | C16 | C14 | 179.5° | 179.7° |
| C12 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C12 | C11 | H6 | 179.4° | 180.0° |
| C12 | C15 | C14 | H10 | 180.0° | 180.0° |
| C12 | C15 | C16 | H13 | 179.4° | 179.7° |
| C15 | C12 | N5 | H15 | 179.9° | 180.0° |
| O2 | C9 | C16 | C15 | 171.0° | 179.8° |
| O2 | C9 | C10 | H5 | 8.2° | 0.0° |
| O2 | C9 | C16 | H13 | 9.0° | 0.0° |
| C9 | C16 | C15 | H13 | 180.0° | 179.7° |
| C9 | C16 | C15 | C14 | 178.9° | 179.8° |
| C16 | C9 | C10 | H5 | 179.2° | 179.7° |
| N5 | C13 | C14 | C15 | 0.0° | 0.0° |
| N5 | C13 | C14 | H9 | 180.0° | 180.0° |
| N5 | C13 | C14 | H10 | 180.0° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | S | 179.8° | 179.8° |
| C4 | C5 | S | N3 | 88.6° | 90.0° |
| C4 | C5 | S | O1 | 155.7° | 23.5° |
| C4 | C5 | S | O | 26.7° | 156.4° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H14 | 179.5° | 180.0° |
| C5 | S | N3 | O1 | 116.0° | 113.6° |
| C5 | S | N3 | O | 115.5° | 113.5° |
| C5 | S | O1 | O | 122.2° | 122.9° |
| S | C5 | C4 | H1 | 0.2° | 0.0° |
| S | C5 | C6 | H2 | 0.1° | 0.0° |
| C5 | S | N3 | H7 | 180.0° | 0.0° |
| C5 | S | N3 | H8 | 60.0° | 180.0° |
| N3 | S | O1 | O | 121.6° | 123.0° |
| S | N3 | H7 | H8 | 120.0° | 180.0° |
| O1 | S | N3 | H7 | 64.0° | 113.5° |
| O1 | S | N3 | H8 | 56.0° | 66.5° |
| C16 | C15 | C14 | C13 | 179.5° | 179.7° |
| C16 | C15 | C14 | H10 | 0.5° | 0.3° |
| C15 | C14 | C13 | H10 | 180.0° | 180.0° |
| C15 | C14 | C13 | H9 | 180.0° | 180.0° |
| C14 | C15 | C16 | H13 | 1.1° | 0.1° |
| O | S | N3 | H7 | 64.5° | 113.5° |
| O | S | N3 | H8 | 175.5° | 66.5° |
| C14 | C13 | N5 | H15 | 180.0° | 180.0° |
| H1 | C4 | C3 | H14 | 0.5° | 0.3° |
| H2 | C6 | C7 | H3 | 0.1° | 0.2° |
| H5 | C10 | C11 | H6 | 0.1° | 0.1° |
| H9 | C13 | C14 | H10 | 0.0° | 0.0° |
| H9 | C13 | N5 | H15 | 0.0° | 0.0° |
