57V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
| N4 | C12 | sing | 1.32Å | 1.31Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.54Å | |
| C7 | C6 | doub | 1.35Å | 1.35Å | |
| N3 | C5 | sing | 1.33Å | 1.42Å | Aromatic |
| N3 | C4 | doub | 1.29Å | 1.37Å | Aromatic |
| N2 | C4 | sing | 1.39Å | 1.38Å | |
| N2 | C3 | sing | 1.35Å | 1.37Å | |
| C6 | C5 | sing | 1.47Å | 1.48Å | |
| N1 | C2 | sing | 1.46Å | 1.50Å | |
| N1 | C3 | sing | 1.35Å | 1.29Å | |
| C5 | C13 | doub | 1.38Å | 1.48Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C3 | O | doub | 1.21Å | 1.23Å | |
| C13 | S | sing | 1.76Å | 1.75Å | Aromatic |
| C13 | C14 | sing | 1.47Å | 1.47Å | |
| C14 | N5 | sing | 1.37Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| N5 | C17 | sing | 1.36Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.35Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N4 | C12 | 119.5° | 121.9° |
| N4 | C11 | C10 | 123.7° | 121.2° |
| N4 | C11 | H13 | 118.2° | 119.4° |
| N4 | C12 | C8 | 121.7° | 120.6° |
| N4 | C12 | H12 | 119.2° | 119.7° |
| C11 | C10 | C9 | 117.5° | 119.3° |
| C11 | C10 | H10 | 121.2° | 120.4° |
| C10 | C11 | H13 | 118.2° | 119.4° |
| C12 | C8 | C9 | 120.5° | 118.8° |
| C12 | C8 | C7 | 116.8° | 120.6° |
| C8 | C12 | H12 | 119.2° | 119.7° |
| C10 | C9 | C8 | 116.9° | 118.3° |
| C10 | C9 | H9 | 121.6° | 120.8° |
| C9 | C10 | H10 | 121.3° | 120.3° |
| C9 | C8 | C7 | 122.5° | 120.6° |
| C8 | C9 | H9 | 121.6° | 120.9° |
| C8 | C7 | C6 | 116.0° | 120.0° |
| C8 | C7 | H4 | 122.0° | 120.0° |
| C7 | C6 | C5 | 121.0° | 120.0° |
| C6 | C7 | H4 | 122.0° | 120.0° |
| C7 | C6 | H5 | 119.5° | 120.0° |
| C5 | N3 | C4 | 110.0° | 117.3° |
| N3 | C5 | C6 | 122.1° | 122.7° |
| N3 | C5 | C13 | 115.2° | 114.6° |
| N3 | C4 | N2 | 118.3° | 125.0° |
| N3 | C4 | S | 114.9° | 110.0° |
| C4 | N2 | C3 | 118.7° | 120.0° |
| N2 | C4 | S | 126.8° | 125.0° |
| C4 | N2 | H11 | 120.7° | 120.0° |
| N2 | C3 | N1 | 115.3° | 120.0° |
| N2 | C3 | O | 123.1° | 120.0° |
| C3 | N2 | H11 | 120.7° | 120.1° |
| C6 | C5 | C13 | 122.7° | 122.7° |
| C5 | C6 | H5 | 119.5° | 120.0° |
| C2 | N1 | C3 | 124.4° | 120.0° |
| N1 | C2 | C1 | 111.1° | 109.5° |
| N1 | C2 | H6 | 109.1° | 109.5° |
| N1 | C2 | H7 | 109.0° | 109.4° |
| C2 | N1 | H8 | 117.8° | 120.0° |
| N1 | C3 | O | 121.2° | 120.0° |
| C3 | N1 | H8 | 117.9° | 120.0° |
| C5 | C13 | S | 106.5° | 107.9° |
| C5 | C13 | C14 | 128.0° | 126.0° |
| C4 | S | C13 | 93.3° | 90.2° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H6 | 109.1° | 109.5° |
| C1 | C2 | H7 | 109.1° | 109.5° |
| S | C13 | C14 | 125.4° | 126.0° |
| C13 | C14 | N5 | 121.9° | 126.2° |
| C13 | C14 | C15 | 127.2° | 126.2° |
| N5 | C14 | C15 | 110.5° | 107.5° |
| C14 | N5 | C17 | 106.3° | 108.6° |
| C14 | N5 | H14 | 126.8° | 125.6° |
| C14 | C15 | C16 | 105.6° | 107.2° |
| C14 | C15 | H17 | 127.2° | 126.4° |
| N5 | C17 | C16 | 109.4° | 108.8° |
| C17 | N5 | H14 | 126.8° | 125.7° |
| N5 | C17 | H15 | 125.3° | 125.6° |
| C15 | C16 | C17 | 107.7° | 107.9° |
| C15 | C16 | H16 | 126.2° | 126.1° |
| C16 | C15 | H17 | 127.2° | 126.5° |
| C16 | C17 | H15 | 125.3° | 125.7° |
| C17 | C16 | H16 | 126.1° | 126.1° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C11 | C10 | H13 | 180.0° | 179.5° |
| C11 | N4 | C12 | C8 | 5.5° | 0.6° |
| N4 | C11 | C10 | C9 | 0.1° | 0.6° |
| N4 | C11 | C10 | H10 | 179.9° | 179.5° |
| C11 | N4 | C12 | H12 | 174.5° | 179.4° |
| C12 | N4 | C11 | C10 | 3.4° | 0.9° |
| N4 | C12 | C8 | H12 | 180.0° | 180.0° |
| N4 | C12 | C8 | C9 | 4.1° | 0.0° |
| N4 | C12 | C8 | C7 | 179.1° | 179.7° |
| C12 | N4 | C11 | H13 | 176.6° | 179.6° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 1.5° | 0.1° |
| C11 | C10 | C9 | H9 | 178.6° | 179.9° |
| C12 | C8 | C9 | C10 | 0.5° | 0.3° |
| C12 | C8 | C9 | C7 | 176.6° | 179.7° |
| C12 | C8 | C7 | C6 | 161.3° | 0.3° |
| C12 | C8 | C7 | H4 | 18.7° | 179.7° |
| C12 | C8 | C9 | H9 | 179.5° | 179.8° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 177.1° | 180.0° |
| C9 | C10 | C11 | H13 | 179.9° | 180.0° |
| C9 | C8 | C7 | C6 | 15.4° | 180.0° |
| C9 | C8 | C7 | H4 | 164.6° | 0.0° |
| C8 | C9 | C10 | H10 | 178.5° | 179.9° |
| C9 | C8 | C12 | H12 | 175.9° | 180.0° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 176.5° | 180.0° |
| C8 | C7 | C6 | H5 | 3.5° | 0.0° |
| C7 | C8 | C9 | H9 | 2.9° | 0.1° |
| C7 | C8 | C12 | H12 | 0.9° | 0.3° |
| C7 | C6 | C5 | N3 | 13.7° | 0.3° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | C13 | 165.3° | 180.0° |
| C5 | N3 | C4 | N2 | 178.8° | 179.7° |
| N3 | C5 | C6 | C13 | 179.1° | 179.6° |
| C5 | N3 | C4 | S | 2.5° | 0.5° |
| N3 | C5 | C13 | S | 1.1° | 0.3° |
| N3 | C5 | C13 | C14 | 176.3° | 179.7° |
| N3 | C5 | C6 | H5 | 166.3° | 179.7° |
| N3 | C4 | N2 | S | 178.6° | 179.8° |
| N3 | C4 | N2 | C3 | 174.1° | 0.2° |
| C4 | N3 | C5 | C6 | 179.9° | 179.8° |
| C4 | N3 | C5 | C13 | 0.8° | 0.5° |
| N3 | C4 | S | C13 | 2.8° | 0.2° |
| N3 | C4 | N2 | H11 | 5.9° | 179.8° |
| C4 | N2 | C3 | H11 | 180.0° | 179.9° |
| C4 | N2 | C3 | N1 | 166.7° | 180.0° |
| C4 | N2 | C3 | O | 5.8° | 0.0° |
| N2 | C4 | S | C13 | 178.6° | 179.9° |
| N2 | C3 | N1 | C2 | 174.3° | 180.0° |
| N2 | C3 | N1 | O | 172.6° | 180.0° |
| C3 | N2 | C4 | S | 4.4° | 180.0° |
| N2 | C3 | N1 | H8 | 5.7° | 0.1° |
| C6 | C5 | C13 | S | 178.0° | 179.9° |
| C6 | C5 | C13 | C14 | 2.8° | 0.0° |
| C5 | C6 | C7 | H4 | 3.5° | 0.0° |
| C2 | N1 | C3 | H8 | 180.0° | 180.0° |
| N1 | C2 | C1 | H6 | 120.3° | 120.0° |
| N1 | C2 | C1 | H7 | 120.2° | 120.0° |
| C2 | N1 | C3 | O | 1.7° | 0.0° |
| N1 | C2 | C1 | H1 | 180.0° | 180.0° |
| N1 | C2 | C1 | H2 | 60.0° | 60.0° |
| N1 | C2 | C1 | H3 | 60.0° | 60.0° |
| N1 | C2 | H6 | H7 | 119.2° | 119.9° |
| C3 | N1 | C2 | C1 | 126.2° | 180.0° |
| C3 | N1 | C2 | H6 | 6.0° | 60.0° |
| C3 | N1 | C2 | H7 | 113.5° | 59.9° |
| N1 | C3 | N2 | H11 | 13.3° | 0.1° |
| C5 | C13 | S | C4 | 2.1° | 0.0° |
| C5 | C13 | S | C14 | 175.4° | 180.0° |
| C5 | C13 | C14 | N5 | 150.9° | 145.0° |
| C5 | C13 | C14 | C15 | 36.6° | 35.3° |
| C13 | C5 | C6 | H5 | 14.7° | 0.0° |
| C4 | S | C13 | C14 | 177.4° | 179.9° |
| S | C4 | N2 | H11 | 175.6° | 0.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H6 | H7 | 119.3° | 120.0° |
| C1 | C2 | N1 | H8 | 53.8° | 0.0° |
| O | C3 | N1 | H8 | 178.3° | 180.0° |
| O | C3 | N2 | H11 | 174.2° | 180.0° |
| S | C13 | C14 | N5 | 34.7° | 34.9° |
| S | C13 | C14 | C15 | 137.7° | 144.8° |
| C13 | C14 | N5 | C15 | 173.6° | 179.7° |
| C13 | C14 | N5 | C17 | 179.6° | 179.7° |
| C13 | C14 | C15 | C16 | 179.7° | 179.8° |
| C13 | C14 | N5 | H14 | 0.3° | 0.3° |
| C13 | C14 | C15 | H17 | 0.3° | 0.2° |
| C14 | N5 | C17 | H14 | 180.0° | 179.9° |
| N5 | C14 | C15 | C16 | 6.6° | 0.0° |
| C14 | N5 | C17 | C16 | 3.2° | 0.0° |
| C14 | N5 | C17 | H15 | 176.8° | 180.0° |
| N5 | C14 | C15 | H17 | 173.4° | 180.0° |
| C15 | C14 | N5 | C17 | 6.1° | 0.0° |
| C14 | C15 | C16 | H17 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 4.4° | 0.0° |
| C15 | C14 | N5 | H14 | 173.9° | 179.9° |
| C14 | C15 | C16 | H16 | 175.6° | 179.9° |
| N5 | C17 | C16 | C15 | 0.8° | 0.0° |
| N5 | C17 | C16 | H15 | 180.0° | 180.0° |
| N5 | C17 | C16 | H16 | 179.2° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H15 | 179.1° | 180.0° |
| C16 | C17 | N5 | H14 | 176.8° | 179.9° |
| C17 | C16 | C15 | H17 | 175.6° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H6 | 59.8° | 60.0° |
| H1 | C1 | C2 | H7 | 59.8° | 60.0° |
| H2 | C1 | C2 | H6 | 179.7° | 60.0° |
| H2 | C1 | C2 | H7 | 60.2° | 180.0° |
| H3 | C1 | C2 | H6 | 60.2° | 180.0° |
| H3 | C1 | C2 | H7 | 179.8° | 60.0° |
| H4 | C7 | C6 | H5 | 176.5° | 180.0° |
| H6 | C2 | N1 | H8 | 174.0° | 120.0° |
| H7 | C2 | N1 | H8 | 66.5° | 120.0° |
| H9 | C9 | C10 | H10 | 1.4° | 0.0° |
| H10 | C10 | C11 | H13 | 0.1° | 0.0° |
| H14 | N5 | C17 | H15 | 3.2° | 0.1° |
| H15 | C17 | C16 | H16 | 0.8° | 0.1° |
| H16 | C16 | C15 | H17 | 4.4° | 0.1° |
