NV5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | N2 | doub | 1.29Å | 1.29Å | Aromatic |
| N3 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | S1 | sing | 1.81Å | 1.79Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| S1 | C9 | sing | 1.76Å | 1.75Å | |
| N2 | C8 | sing | 1.33Å | 1.33Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | N6 | doub | 1.33Å | 1.33Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.44Å | Aromatic |
| C8 | C23 | doub | 1.41Å | 1.39Å | Aromatic |
| C11 | O1 | doub | 1.21Å | 1.22Å | |
| C11 | N4 | sing | 1.35Å | 1.34Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | O2 | sing | 1.36Å | 1.37Å | |
| C16 | N5 | doub | 1.32Å | 1.31Å | Aromatic |
| N6 | C23 | sing | 1.33Å | 1.34Å | Aromatic |
| C20 | N5 | sing | 1.32Å | 1.35Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| O2 | C15 | sing | 1.36Å | 1.40Å | |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | N4 | sing | 1.40Å | 1.42Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.46Å | 1.45Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N3 | C9 | 121.0° | 121.5° |
| N3 | N2 | C8 | 118.2° | 120.1° |
| N3 | C9 | S1 | 115.1° | 119.3° |
| N3 | C9 | N6 | 124.8° | 121.3° |
| S1 | C10 | C11 | 110.8° | 109.4° |
| C10 | S1 | C9 | 101.2° | 100.0° |
| S1 | C10 | H4 | 109.1° | 109.5° |
| S1 | C10 | H5 | 109.1° | 109.4° |
| C10 | C11 | O1 | 121.3° | 120.0° |
| C10 | C11 | N4 | 115.0° | 120.0° |
| C11 | C10 | H4 | 109.1° | 109.5° |
| C11 | C10 | H5 | 109.1° | 109.5° |
| S1 | C9 | N6 | 120.0° | 119.4° |
| N2 | C8 | C7 | 131.6° | 134.2° |
| N2 | C8 | C23 | 120.3° | 119.5° |
| C17 | C18 | C19 | 119.8° | 118.5° |
| C18 | C17 | C16 | 117.2° | 119.1° |
| C18 | C17 | H7 | 121.4° | 120.4° |
| C17 | C18 | H18 | 120.1° | 120.7° |
| C18 | C19 | C20 | 118.1° | 119.3° |
| C18 | C19 | H15 | 120.9° | 120.4° |
| C19 | C18 | H18 | 120.1° | 120.8° |
| C9 | N6 | C23 | 113.9° | 119.3° |
| C22 | C21 | C15 | 119.5° | 120.0° |
| C21 | C22 | C12 | 120.5° | 120.0° |
| C22 | C21 | H9 | 120.3° | 120.0° |
| C21 | C22 | H10 | 119.7° | 120.0° |
| C21 | C15 | O2 | 121.2° | 120.0° |
| C21 | C15 | C14 | 120.7° | 120.0° |
| C15 | C21 | H9 | 120.2° | 120.0° |
| C17 | C16 | O2 | 115.7° | 119.7° |
| C17 | C16 | N5 | 125.0° | 120.7° |
| C16 | C17 | H7 | 121.4° | 120.5° |
| C22 | C12 | N4 | 123.5° | 120.0° |
| C22 | C12 | C13 | 119.0° | 120.0° |
| C12 | C22 | H10 | 119.7° | 120.0° |
| C19 | C20 | N5 | 123.0° | 120.8° |
| C19 | C20 | H8 | 118.5° | 119.6° |
| C20 | C19 | H15 | 120.9° | 120.3° |
| C7 | C8 | C23 | 108.1° | 106.3° |
| C8 | C7 | C6 | 134.3° | 133.6° |
| C8 | C7 | C2 | 105.6° | 106.4° |
| C8 | C23 | N6 | 121.7° | 118.3° |
| C8 | C23 | N1 | 108.3° | 108.5° |
| O1 | C11 | N4 | 123.6° | 120.0° |
| C11 | N4 | C12 | 128.3° | 120.0° |
| C11 | N4 | H17 | 115.9° | 120.1° |
| C7 | C6 | C5 | 118.6° | 119.8° |
| C6 | C7 | C2 | 120.1° | 120.0° |
| C7 | C6 | H3 | 120.7° | 120.0° |
| C6 | C5 | C4 | 120.9° | 120.2° |
| C6 | C5 | H2 | 119.5° | 119.9° |
| C5 | C6 | H3 | 120.7° | 120.1° |
| O2 | C16 | N5 | 119.2° | 119.7° |
| C16 | O2 | C15 | 126.0° | 118.0° |
| C16 | N5 | C20 | 116.9° | 121.6° |
| N6 | C23 | N1 | 130.0° | 133.2° |
| N5 | C20 | H8 | 118.5° | 119.6° |
| C7 | C2 | N1 | 108.8° | 108.4° |
| C7 | C2 | C3 | 121.3° | 119.3° |
| O2 | C15 | C14 | 118.1° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.0° |
| C15 | C14 | H16 | 120.1° | 120.0° |
| C23 | N1 | C2 | 109.2° | 110.4° |
| C23 | N1 | C1 | 125.8° | 124.8° |
| N4 | C12 | C13 | 117.5° | 120.0° |
| C12 | N4 | H17 | 115.9° | 119.9° |
| C12 | C13 | C14 | 120.5° | 120.0° |
| C12 | C13 | H6 | 119.7° | 120.0° |
| C5 | C4 | C3 | 121.6° | 120.6° |
| C5 | C4 | H1 | 119.2° | 119.7° |
| C4 | C5 | H2 | 119.6° | 119.9° |
| N1 | C2 | C3 | 129.9° | 132.3° |
| C2 | N1 | C1 | 125.0° | 124.8° |
| C2 | C3 | C4 | 117.6° | 120.1° |
| C2 | C3 | H14 | 121.2° | 120.0° |
| N1 | C1 | H11 | 109.5° | 109.5° |
| N1 | C1 | H12 | 109.4° | 109.4° |
| N1 | C1 | H13 | 109.5° | 109.5° |
| C14 | C13 | H6 | 119.7° | 120.1° |
| C13 | C14 | H16 | 120.1° | 120.0° |
| C3 | C4 | H1 | 119.2° | 119.7° |
| C4 | C3 | H14 | 121.2° | 120.0° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N3 | C9 | S1 | 179.7° | 180.0° |
| N2 | N3 | C9 | N6 | 0.7° | 0.1° |
| N3 | N2 | C8 | C7 | 179.5° | 180.0° |
| N3 | N2 | C8 | C23 | 0.1° | 0.0° |
| N3 | C9 | S1 | C10 | 130.4° | 0.0° |
| N3 | C9 | S1 | N6 | 179.7° | 179.9° |
| C9 | N3 | N2 | C8 | 0.6° | 0.0° |
| N3 | C9 | N6 | C23 | 0.2° | 0.1° |
| S1 | C10 | C11 | H4 | 120.2° | 120.0° |
| S1 | C10 | C11 | H5 | 120.2° | 119.9° |
| C10 | S1 | C9 | N6 | 49.3° | 180.0° |
| S1 | C10 | C11 | O1 | 77.5° | 0.0° |
| S1 | C10 | C11 | N4 | 102.1° | 180.0° |
| S1 | C10 | H4 | H5 | 119.4° | 120.0° |
| C11 | C10 | S1 | C9 | 94.4° | 180.0° |
| C10 | C11 | O1 | N4 | 179.6° | 180.0° |
| C10 | C11 | N4 | C12 | 77.3° | 174.2° |
| C11 | C10 | H4 | H5 | 119.4° | 120.0° |
| C10 | C11 | N4 | H17 | 102.6° | 5.8° |
| S1 | C9 | N6 | C23 | 179.8° | 180.0° |
| C9 | S1 | C10 | H4 | 25.8° | 60.0° |
| C9 | S1 | C10 | H5 | 145.4° | 60.0° |
| N2 | C8 | C7 | C23 | 179.7° | 180.0° |
| N2 | C8 | C7 | C6 | 0.3° | 0.1° |
| N2 | C8 | C23 | N6 | 0.4° | 0.0° |
| N2 | C8 | C7 | C2 | 179.6° | 180.0° |
| N2 | C8 | C23 | N1 | 179.7° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | H7 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.1° | 0.5° |
| C18 | C17 | C16 | O2 | 179.2° | 179.7° |
| C18 | C17 | C16 | N5 | 0.8° | 0.3° |
| C17 | C18 | C19 | H15 | 179.9° | 179.7° |
| C19 | C18 | C17 | C16 | 0.3° | 0.0° |
| C18 | C19 | C20 | H15 | 180.0° | 179.1° |
| C18 | C19 | C20 | N5 | 0.0° | 0.8° |
| C19 | C18 | C17 | H7 | 179.7° | 179.7° |
| C18 | C19 | C20 | H8 | 180.0° | 179.8° |
| C9 | N6 | C23 | C8 | 0.4° | 0.1° |
| C9 | N6 | C23 | N1 | 179.7° | 180.0° |
| C22 | C21 | C15 | H9 | 180.0° | 179.7° |
| C21 | C22 | C12 | H10 | 180.0° | 179.7° |
| C22 | C21 | C15 | O2 | 178.9° | 179.7° |
| C22 | C21 | C15 | C14 | 0.9° | 0.3° |
| C21 | C22 | C12 | N4 | 178.6° | 180.0° |
| C21 | C22 | C12 | C13 | 0.1° | 0.0° |
| C15 | C21 | C22 | C12 | 0.5° | 0.3° |
| C21 | C15 | O2 | C16 | 53.7° | 114.5° |
| C21 | C15 | O2 | C14 | 178.0° | 179.9° |
| C21 | C15 | C14 | C13 | 0.8° | 0.0° |
| C15 | C21 | C22 | H10 | 179.5° | 180.0° |
| C21 | C15 | C14 | H16 | 179.2° | 180.0° |
| C17 | C16 | O2 | N5 | 178.5° | 180.0° |
| C17 | C16 | N5 | C20 | 0.8° | 0.0° |
| C17 | C16 | O2 | C15 | 145.2° | 174.9° |
| C16 | C17 | C18 | H18 | 179.7° | 180.0° |
| C22 | C12 | N4 | C11 | 8.2° | 26.1° |
| C22 | C12 | N4 | C13 | 178.7° | 180.0° |
| C22 | C12 | C13 | C14 | 0.0° | 0.3° |
| C22 | C12 | C13 | H6 | 180.0° | 180.0° |
| C12 | C22 | C21 | H9 | 179.4° | 179.9° |
| C22 | C12 | N4 | H17 | 171.8° | 153.9° |
| C19 | C20 | N5 | C16 | 0.4° | 0.6° |
| C19 | C20 | N5 | H8 | 180.0° | 179.4° |
| C20 | C19 | C18 | H18 | 179.9° | 179.5° |
| C8 | C7 | C6 | C2 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 179.9° | 179.9° |
| C7 | C8 | C23 | N6 | 179.9° | 180.0° |
| C7 | C8 | C23 | N1 | 0.1° | 0.0° |
| C8 | C7 | C2 | N1 | 0.1° | 0.0° |
| C8 | C7 | C2 | C3 | 179.9° | 179.9° |
| C8 | C7 | C6 | H3 | 0.1° | 0.0° |
| C23 | C8 | C7 | C6 | 180.0° | 180.0° |
| C8 | C23 | N6 | N1 | 179.9° | 180.0° |
| C23 | C8 | C7 | C2 | 0.1° | 0.0° |
| C8 | C23 | N1 | C2 | 0.0° | 0.0° |
| C8 | C23 | N1 | C1 | 179.9° | 180.0° |
| O1 | C11 | N4 | C12 | 103.1° | 5.9° |
| O1 | C11 | C10 | H4 | 162.3° | 120.0° |
| O1 | C11 | C10 | H5 | 42.7° | 120.0° |
| O1 | C11 | N4 | H17 | 77.0° | 174.1° |
| C11 | N4 | C12 | H17 | 180.0° | 180.0° |
| C11 | N4 | C12 | C13 | 173.1° | 154.0° |
| N4 | C11 | C10 | H4 | 18.1° | 60.0° |
| N4 | C11 | C10 | H5 | 137.7° | 60.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C7 | C2 | N1 | 180.0° | 180.0° |
| C6 | C7 | C2 | C3 | 0.0° | 0.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.0° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.1° |
| C6 | C5 | C4 | H1 | 180.0° | 179.8° |
| O2 | C16 | N5 | C20 | 179.1° | 180.0° |
| C16 | O2 | C15 | C14 | 128.3° | 65.4° |
| O2 | C16 | C17 | H7 | 0.8° | 0.0° |
| N5 | C16 | O2 | C15 | 36.3° | 5.1° |
| N5 | C16 | C17 | H7 | 179.2° | 180.0° |
| C16 | N5 | C20 | H8 | 179.6° | 180.0° |
| N6 | C23 | N1 | C2 | 179.9° | 180.0° |
| N6 | C23 | N1 | C1 | 0.0° | 0.0° |
| N5 | C20 | C19 | H15 | 180.0° | 180.0° |
| C7 | C2 | N1 | C23 | 0.0° | 0.0° |
| C7 | C2 | N1 | C3 | 180.0° | 179.9° |
| C7 | C2 | N1 | C1 | 179.8° | 180.0° |
| C7 | C2 | C3 | C4 | 0.0° | 0.1° |
| C2 | C7 | C6 | H3 | 180.0° | 180.0° |
| C7 | C2 | C3 | H14 | 180.0° | 179.7° |
| O2 | C15 | C14 | C13 | 178.9° | 180.0° |
| O2 | C15 | C21 | H9 | 1.1° | 0.0° |
| O2 | C15 | C14 | H16 | 1.1° | 0.1° |
| C15 | C14 | C13 | C12 | 0.4° | 0.3° |
| C15 | C14 | C13 | H16 | 180.0° | 180.0° |
| C15 | C14 | C13 | H6 | 179.7° | 180.0° |
| C14 | C15 | C21 | H9 | 179.1° | 179.9° |
| C23 | N1 | C2 | C1 | 179.9° | 180.0° |
| C23 | N1 | C2 | C3 | 179.9° | 179.9° |
| C23 | N1 | C1 | H11 | 180.0° | 90.0° |
| C23 | N1 | C1 | H12 | 60.0° | 30.0° |
| C23 | N1 | C1 | H13 | 60.0° | 149.9° |
| N4 | C12 | C13 | C14 | 178.7° | 179.7° |
| N4 | C12 | C13 | H6 | 1.2° | 0.1° |
| N4 | C12 | C22 | H10 | 1.4° | 0.3° |
| C12 | C13 | C14 | H6 | 180.0° | 179.6° |
| C13 | C12 | C22 | H10 | 179.9° | 179.7° |
| C12 | C13 | C14 | H16 | 179.6° | 179.7° |
| C13 | C12 | N4 | H17 | 6.9° | 26.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H14 | 180.0° | 179.7° |
| N1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C2 | N1 | C1 | H11 | 0.1° | 90.0° |
| C2 | N1 | C1 | H12 | 120.1° | 150.0° |
| C2 | N1 | C1 | H13 | 119.9° | 30.0° |
| N1 | C2 | C3 | H14 | 0.0° | 0.4° |
| C3 | C2 | N1 | C1 | 0.2° | 0.1° |
| C2 | C3 | C4 | H14 | 180.0° | 179.6° |
| C2 | C3 | C4 | H1 | 180.0° | 179.8° |
| N1 | C1 | H11 | H12 | 120.0° | 120.0° |
| N1 | C1 | H11 | H13 | 120.0° | 120.0° |
| N1 | C1 | H12 | H13 | 120.0° | 120.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| H1 | C4 | C5 | H2 | 0.0° | 0.2° |
| H1 | C4 | C3 | H14 | 0.0° | 0.2° |
| H2 | C5 | C6 | H3 | 0.0° | 0.0° |
| H6 | C13 | C14 | H16 | 0.3° | 0.1° |
| H7 | C17 | C18 | H18 | 0.3° | 0.2° |
| H8 | C20 | C19 | H15 | 0.0° | 0.6° |
| H9 | C21 | C22 | H10 | 0.5° | 0.3° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H15 | C19 | C18 | H18 | 0.1° | 0.4° |
