8VV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | N19 | sing | 1.47Å | 1.47Å | |
| O18 | C16 | doub | 1.21Å | 1.25Å | |
| O17 | C16 | sing | 1.34Å | 1.25Å | |
| C16 | C15 | sing | 1.51Å | 1.50Å | |
| C20 | N19 | sing | 1.47Å | 1.47Å | |
| N19 | C15 | sing | 1.47Å | 1.48Å | |
| N19 | C23 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.35Å | 1.40Å | Aromatic |
| C12 | N11 | sing | 1.34Å | 1.35Å | Aromatic |
| C13 | N10 | sing | 1.37Å | 1.36Å | Aromatic |
| N11 | C9 | doub | 1.30Å | 1.34Å | Aromatic |
| N10 | C9 | sing | 1.35Å | 1.33Å | Aromatic |
| C9 | S7 | sing | 1.76Å | 1.69Å | |
| S7 | C2 | sing | 1.81Å | 1.71Å | |
| S7 | O8 | doub | 1.42Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| N6 | C1 | sing | 1.47Å | 1.49Å | |
| C1 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | O4 | doub | 1.21Å | 1.25Å | |
| C3 | O5 | sing | 1.34Å | 1.25Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| O5 | H14 | sing | 0.97Å | 0.95Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| N6 | H18 | sing | 1.01Å | 1.00Å | |
| N6 | H19 | sing | 1.01Å | 1.00Å | |
| N10 | H22 | sing | 0.97Å | 1.00Å | |
| O17 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | N19 | C20 | 107.9° | 109.5° |
| C22 | N19 | C15 | 110.9° | 109.5° |
| C22 | N19 | C23 | 108.5° | 109.5° |
| N19 | C22 | H11 | 109.5° | 109.5° |
| N19 | C22 | H12 | 109.5° | 109.5° |
| N19 | C22 | H13 | 109.5° | 109.5° |
| O18 | C16 | O17 | 122.6° | 120.0° |
| O18 | C16 | C15 | 118.6° | 120.0° |
| O17 | C16 | C15 | 118.8° | 120.0° |
| C16 | O17 | H24 | 109.5° | 117.0° |
| C16 | C15 | N19 | 112.2° | 109.5° |
| C16 | C15 | C14 | 107.9° | 109.4° |
| C16 | C15 | H7 | 109.0° | 109.5° |
| C20 | N19 | C15 | 111.4° | 109.5° |
| C20 | N19 | C23 | 109.1° | 109.5° |
| N19 | C20 | H8 | 109.5° | 109.5° |
| N19 | C20 | H9 | 109.5° | 109.5° |
| N19 | C20 | H10 | 109.5° | 109.5° |
| C15 | N19 | C23 | 108.8° | 109.5° |
| N19 | C15 | C14 | 109.8° | 109.5° |
| N19 | C15 | H7 | 109.3° | 109.5° |
| N19 | C23 | H15 | 109.5° | 109.5° |
| N19 | C23 | H16 | 109.5° | 109.5° |
| N19 | C23 | H17 | 109.5° | 109.5° |
| C15 | C14 | C12 | 112.0° | 109.5° |
| C15 | C14 | H5 | 108.8° | 109.5° |
| C15 | C14 | H6 | 108.8° | 109.5° |
| C14 | C15 | H7 | 108.7° | 109.4° |
| C14 | C12 | C13 | 127.3° | 126.0° |
| C14 | C12 | N11 | 124.3° | 126.0° |
| C12 | C14 | H5 | 108.8° | 109.4° |
| C12 | C14 | H6 | 108.8° | 109.5° |
| C13 | C12 | N11 | 108.5° | 108.0° |
| C12 | C13 | N10 | 108.5° | 106.8° |
| C12 | C13 | H4 | 125.7° | 126.5° |
| C12 | N11 | C9 | 103.9° | 109.3° |
| C13 | N10 | C9 | 103.6° | 107.2° |
| N10 | C13 | H4 | 125.7° | 126.7° |
| C13 | N10 | H22 | 128.2° | 126.4° |
| N11 | C9 | N10 | 115.5° | 108.7° |
| N11 | C9 | S7 | 120.8° | 125.7° |
| N10 | C9 | S7 | 123.8° | 125.6° |
| C9 | N10 | H22 | 128.2° | 126.4° |
| C9 | S7 | C2 | 104.9° | 103.0° |
| C9 | S7 | O8 | 108.5° | 103.0° |
| C2 | S7 | O8 | 108.6° | 109.4° |
| S7 | C2 | C1 | 115.4° | 109.5° |
| S7 | C2 | H2 | 108.0° | 109.5° |
| S7 | C2 | H3 | 107.9° | 109.5° |
| C2 | C1 | N6 | 111.8° | 109.4° |
| C2 | C1 | C3 | 108.5° | 109.5° |
| C2 | C1 | H1 | 107.5° | 109.5° |
| C1 | C2 | H2 | 108.0° | 109.5° |
| C1 | C2 | H3 | 108.0° | 109.5° |
| N6 | C1 | C3 | 112.9° | 109.5° |
| N6 | C1 | H1 | 108.0° | 109.5° |
| C1 | N6 | H18 | 109.5° | 111.0° |
| C1 | N6 | H19 | 109.5° | 111.0° |
| C1 | C3 | O4 | 118.4° | 120.0° |
| C1 | C3 | O5 | 118.7° | 120.0° |
| C3 | C1 | H1 | 107.8° | 109.5° |
| O4 | C3 | O5 | 122.9° | 120.0° |
| C3 | O5 | H14 | 109.5° | 117.1° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H10 | 109.5° | 109.4° |
| H9 | C20 | H10 | 109.5° | 109.4° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H11 | C22 | H13 | 109.5° | 109.4° |
| H12 | C22 | H13 | 109.4° | 109.5° |
| H15 | C23 | H16 | 109.5° | 109.4° |
| H15 | C23 | H17 | 109.5° | 109.4° |
| H16 | C23 | H17 | 109.5° | 109.5° |
| H18 | N6 | H19 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | N19 | C15 | C16 | 41.8° | 51.2° |
| C22 | N19 | C20 | C15 | 122.0° | 120.0° |
| C22 | N19 | C20 | C23 | 117.7° | 120.0° |
| C22 | N19 | C15 | C23 | 119.4° | 120.0° |
| C22 | N19 | C15 | C14 | 161.8° | 171.2° |
| C22 | N19 | C15 | H7 | 79.1° | 68.8° |
| C22 | N19 | C20 | H8 | 180.0° | 41.4° |
| C22 | N19 | C20 | H9 | 60.0° | 161.5° |
| C22 | N19 | C20 | H10 | 60.0° | 78.5° |
| N19 | C22 | H11 | H12 | 120.0° | 120.1° |
| N19 | C22 | H11 | H13 | 120.0° | 120.0° |
| N19 | C22 | H12 | H13 | 120.0° | 120.0° |
| C22 | N19 | C23 | H15 | 180.0° | 52.1° |
| C22 | N19 | C23 | H16 | 60.0° | 67.8° |
| C22 | N19 | C23 | H17 | 60.0° | 172.1° |
| O18 | C16 | O17 | C15 | 179.1° | 179.9° |
| O18 | C16 | C15 | N19 | 81.0° | 18.1° |
| O18 | C16 | C15 | C14 | 40.1° | 101.9° |
| O18 | C16 | C15 | H7 | 157.9° | 138.1° |
| O18 | C16 | O17 | H24 | 0.0° | 0.0° |
| O17 | C16 | C15 | N19 | 99.9° | 161.9° |
| O17 | C16 | C15 | C14 | 139.0° | 78.1° |
| O17 | C16 | C15 | H7 | 21.2° | 41.8° |
| C16 | C15 | N19 | C20 | 78.4° | 171.2° |
| C16 | C15 | N19 | C14 | 120.0° | 120.0° |
| C16 | C15 | N19 | H7 | 121.0° | 120.0° |
| C16 | C15 | N19 | C23 | 161.2° | 68.8° |
| C16 | C15 | C14 | H7 | 118.0° | 120.0° |
| C16 | C15 | C14 | C12 | 129.7° | 175.8° |
| C16 | C15 | C14 | H5 | 109.9° | 55.9° |
| C16 | C15 | C14 | H6 | 9.3° | 64.1° |
| C15 | C16 | O17 | H24 | 179.1° | 180.0° |
| C20 | N19 | C15 | C23 | 120.4° | 120.0° |
| C20 | N19 | C15 | C14 | 41.5° | 68.8° |
| C20 | N19 | C15 | H7 | 160.6° | 51.2° |
| N19 | C20 | H8 | H9 | 120.0° | 120.1° |
| N19 | C20 | H8 | H10 | 120.0° | 120.0° |
| N19 | C20 | H9 | H10 | 120.0° | 120.0° |
| C20 | N19 | C22 | H11 | 180.0° | 71.2° |
| C20 | N19 | C22 | H12 | 60.0° | 168.8° |
| C20 | N19 | C22 | H13 | 60.0° | 48.8° |
| C20 | N19 | C23 | H15 | 62.7° | 67.9° |
| C20 | N19 | C23 | H16 | 177.3° | 172.2° |
| C20 | N19 | C23 | H17 | 57.3° | 52.1° |
| N19 | C15 | C14 | H7 | 119.4° | 120.0° |
| N19 | C15 | C14 | C12 | 107.7° | 64.2° |
| N19 | C15 | C14 | H5 | 12.7° | 175.9° |
| N19 | C15 | C14 | H6 | 131.9° | 55.9° |
| C15 | N19 | C20 | H8 | 58.0° | 161.4° |
| C15 | N19 | C20 | H9 | 178.0° | 78.5° |
| C15 | N19 | C20 | H10 | 62.0° | 41.5° |
| C15 | N19 | C22 | H11 | 57.7° | 48.8° |
| C15 | N19 | C22 | H12 | 62.3° | 71.2° |
| C15 | N19 | C22 | H13 | 177.7° | 168.8° |
| C15 | N19 | C23 | H15 | 59.1° | 172.1° |
| C15 | N19 | C23 | H16 | 60.9° | 52.2° |
| C15 | N19 | C23 | H17 | 179.1° | 67.9° |
| C23 | N19 | C15 | C14 | 78.8° | 51.2° |
| C23 | N19 | C15 | H7 | 40.2° | 171.2° |
| C23 | N19 | C20 | H8 | 62.3° | 78.6° |
| C23 | N19 | C20 | H9 | 57.7° | 41.5° |
| C23 | N19 | C20 | H10 | 177.7° | 161.4° |
| C23 | N19 | C22 | H11 | 61.9° | 168.8° |
| C23 | N19 | C22 | H12 | 178.1° | 48.8° |
| C23 | N19 | C22 | H13 | 58.1° | 71.2° |
| N19 | C23 | H15 | H16 | 120.0° | 120.0° |
| N19 | C23 | H15 | H17 | 120.0° | 120.0° |
| N19 | C23 | H16 | H17 | 120.0° | 120.1° |
| C15 | C14 | C12 | H5 | 120.4° | 120.0° |
| C15 | C14 | C12 | H6 | 120.4° | 120.0° |
| C15 | C14 | C12 | C13 | 23.0° | 125.3° |
| C15 | C14 | C12 | N11 | 157.7° | 54.6° |
| C15 | C14 | H5 | H6 | 118.9° | 120.0° |
| C14 | C12 | C13 | N11 | 179.4° | 179.9° |
| C14 | C12 | C13 | N10 | 179.7° | 179.9° |
| C14 | C12 | N11 | C9 | 179.9° | 179.9° |
| C14 | C12 | C13 | H4 | 0.3° | 0.0° |
| C12 | C14 | H5 | H6 | 118.8° | 120.0° |
| C12 | C14 | C15 | H7 | 11.7° | 55.9° |
| C12 | C13 | N10 | H4 | 180.0° | 180.0° |
| C13 | C12 | N11 | C9 | 0.6° | 0.2° |
| C12 | C13 | N10 | C9 | 0.2° | 0.1° |
| C13 | C12 | C14 | H5 | 143.4° | 114.7° |
| C13 | C12 | C14 | H6 | 97.4° | 5.3° |
| C12 | C13 | N10 | H22 | 179.8° | 179.9° |
| N11 | C12 | C13 | N10 | 0.3° | 0.0° |
| C12 | N11 | C9 | N10 | 0.9° | 0.3° |
| C12 | N11 | C9 | S7 | 179.6° | 179.9° |
| N11 | C12 | C13 | H4 | 179.7° | 180.0° |
| N11 | C12 | C14 | H5 | 37.3° | 65.4° |
| N11 | C12 | C14 | H6 | 81.9° | 174.7° |
| C13 | N10 | C9 | N11 | 0.7° | 0.3° |
| C13 | N10 | C9 | H22 | 180.0° | 179.9° |
| C13 | N10 | C9 | S7 | 179.4° | 179.9° |
| N11 | C9 | N10 | S7 | 178.7° | 179.7° |
| N11 | C9 | S7 | C2 | 58.2° | 90.3° |
| N11 | C9 | S7 | O8 | 174.2° | 23.5° |
| N11 | C9 | N10 | H22 | 179.3° | 179.8° |
| N10 | C9 | S7 | C2 | 120.4° | 90.0° |
| N10 | C9 | S7 | O8 | 4.5° | 156.1° |
| C9 | N10 | C13 | H4 | 179.8° | 179.9° |
| C9 | S7 | C2 | O8 | 115.9° | 109.1° |
| C9 | S7 | C2 | C1 | 123.5° | 180.0° |
| C9 | S7 | C2 | H2 | 2.7° | 60.0° |
| C9 | S7 | C2 | H3 | 115.6° | 60.0° |
| S7 | C9 | N10 | H22 | 0.6° | 0.1° |
| S7 | C2 | C1 | H2 | 120.9° | 120.0° |
| S7 | C2 | C1 | H3 | 120.9° | 120.0° |
| S7 | C2 | C1 | N6 | 21.3° | 60.0° |
| S7 | C2 | C1 | C3 | 103.9° | 180.0° |
| S7 | C2 | C1 | H1 | 139.7° | 60.0° |
| S7 | C2 | H2 | H3 | 117.3° | 120.0° |
| O8 | S7 | C2 | C1 | 120.6° | 70.9° |
| O8 | S7 | C2 | H2 | 118.6° | 49.1° |
| O8 | S7 | C2 | H3 | 0.3° | 169.0° |
| C2 | C1 | N6 | C3 | 122.8° | 120.0° |
| C2 | C1 | N6 | H1 | 118.1° | 120.0° |
| C2 | C1 | C3 | H1 | 116.2° | 120.0° |
| C2 | C1 | C3 | O4 | 111.1° | 100.0° |
| C2 | C1 | C3 | O5 | 68.1° | 80.0° |
| C1 | C2 | H2 | H3 | 117.3° | 120.0° |
| C2 | C1 | N6 | H18 | 180.0° | 176.0° |
| C2 | C1 | N6 | H19 | 60.0° | 60.0° |
| N6 | C1 | C3 | H1 | 119.2° | 120.0° |
| N6 | C1 | C3 | O4 | 124.3° | 20.0° |
| N6 | C1 | C3 | O5 | 56.5° | 160.0° |
| N6 | C1 | C2 | H2 | 99.6° | 60.0° |
| N6 | C1 | C2 | H3 | 142.1° | 179.9° |
| C1 | N6 | H18 | H19 | 120.0° | 124.0° |
| C1 | C3 | O4 | O5 | 179.2° | 180.0° |
| C3 | C1 | C2 | H2 | 135.2° | 60.0° |
| C3 | C1 | C2 | H3 | 16.9° | 59.9° |
| C1 | C3 | O5 | H14 | 179.2° | 180.0° |
| C3 | C1 | N6 | H18 | 57.2° | 64.0° |
| C3 | C1 | N6 | H19 | 62.8° | 60.0° |
| O4 | C3 | C1 | H1 | 5.1° | 140.0° |
| O4 | C3 | O5 | H14 | 0.0° | 0.0° |
| O5 | C3 | C1 | H1 | 175.7° | 40.0° |
| H1 | C1 | C2 | H2 | 18.8° | 180.0° |
| H1 | C1 | C2 | H3 | 99.5° | 60.1° |
| H1 | C1 | N6 | H18 | 61.9° | 56.1° |
| H1 | C1 | N6 | H19 | 178.1° | 180.0° |
| H4 | C13 | N10 | H22 | 0.2° | 0.1° |
| H5 | C14 | C15 | H7 | 132.1° | 64.1° |
| H6 | C14 | C15 | H7 | 108.6° | 175.9° |
| H8 | C20 | H9 | H10 | 120.0° | 119.9° |
| H11 | C22 | H12 | H13 | 120.0° | 119.9° |
| H15 | C23 | H16 | H17 | 120.0° | 119.9° |
