V1K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.37Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.43Å | Aromatic |
| C14 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| N17 | C16 | sing | 1.36Å | 1.36Å | Aromatic |
| N17 | C18 | doub | 1.30Å | 1.34Å | Aromatic |
| C16 | C09 | doub | 1.41Å | 1.36Å | Aromatic |
| C18 | CL1 | sing | 1.74Å | 1.80Å | |
| C18 | N08 | sing | 1.36Å | 1.34Å | Aromatic |
| C13 | O12 | sing | 1.43Å | 1.40Å | |
| C11 | O12 | sing | 1.36Å | 1.41Å | |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C09 | N08 | sing | 1.38Å | 1.37Å | Aromatic |
| N08 | S07 | sing | 1.66Å | 1.71Å | |
| O20 | S07 | doub | 1.42Å | 1.47Å | |
| O21 | S07 | doub | 1.42Å | 1.46Å | |
| S07 | C06 | sing | 1.76Å | 1.80Å | |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.51Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 120.9° | 120.0° |
| C15 | C14 | C11 | 119.0° | 120.6° |
| C15 | C14 | H10 | 120.5° | 119.7° |
| C14 | C15 | H11 | 119.6° | 120.0° |
| C15 | C16 | N17 | 132.7° | 133.5° |
| C15 | C16 | C09 | 120.6° | 119.6° |
| C16 | C15 | H11 | 119.6° | 120.1° |
| C14 | C11 | O12 | 120.4° | 119.8° |
| C14 | C11 | C10 | 119.6° | 120.3° |
| C11 | C14 | H10 | 120.5° | 119.7° |
| C16 | N17 | C18 | 109.6° | 109.6° |
| N17 | C16 | C09 | 106.7° | 106.9° |
| N17 | C18 | CL1 | 125.5° | 124.9° |
| N17 | C18 | N08 | 107.4° | 110.1° |
| C16 | C09 | C10 | 118.5° | 119.9° |
| C16 | C09 | N08 | 107.3° | 106.1° |
| CL1 | C18 | N08 | 127.1° | 125.0° |
| C18 | N08 | C09 | 108.9° | 107.3° |
| C18 | N08 | S07 | 125.5° | 126.4° |
| C13 | O12 | C11 | 117.8° | 117.0° |
| O12 | C13 | H7 | 109.5° | 109.5° |
| O12 | C13 | H8 | 109.4° | 109.5° |
| O12 | C13 | H9 | 109.5° | 109.5° |
| O12 | C11 | C10 | 120.0° | 119.8° |
| C11 | C10 | C09 | 121.5° | 119.7° |
| C11 | C10 | H6 | 119.2° | 120.2° |
| C10 | C09 | N08 | 134.2° | 134.1° |
| C09 | C10 | H6 | 119.2° | 120.2° |
| C09 | N08 | S07 | 125.5° | 126.3° |
| N08 | S07 | O20 | 116.5° | 106.4° |
| N08 | S07 | O21 | 110.4° | 106.4° |
| N08 | S07 | C06 | 96.7° | 107.2° |
| O20 | S07 | O21 | 105.7° | 123.1° |
| O20 | S07 | C06 | 110.9° | 106.4° |
| O21 | S07 | C06 | 117.0° | 106.4° |
| S07 | C06 | C05 | 114.4° | 120.0° |
| S07 | C06 | C22 | 122.9° | 120.0° |
| C05 | C06 | C22 | 122.6° | 120.0° |
| C06 | C05 | C04 | 118.8° | 119.9° |
| C06 | C05 | H5 | 120.5° | 120.0° |
| C06 | C22 | C23 | 118.5° | 120.0° |
| C06 | C22 | H12 | 120.7° | 120.0° |
| C05 | C04 | C03 | 119.4° | 120.1° |
| C05 | C04 | H4 | 120.3° | 119.9° |
| C04 | C05 | H5 | 120.6° | 120.1° |
| C22 | C23 | C03 | 118.2° | 120.1° |
| C23 | C22 | H12 | 120.7° | 120.1° |
| C22 | C23 | H13 | 120.9° | 120.0° |
| C04 | C03 | C23 | 122.4° | 120.0° |
| C04 | C03 | C02 | 114.6° | 120.0° |
| C03 | C04 | H4 | 120.3° | 120.0° |
| C23 | C03 | C02 | 123.0° | 120.0° |
| C03 | C23 | H13 | 120.9° | 120.0° |
| C03 | C02 | H1 | 109.5° | 109.5° |
| C03 | C02 | H2 | 109.5° | 109.5° |
| C03 | C02 | H3 | 109.5° | 109.5° |
| H1 | C02 | H2 | 109.4° | 109.5° |
| H1 | C02 | H3 | 109.5° | 109.4° |
| H2 | C02 | H3 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.4° |
| H7 | C13 | H9 | 109.4° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H11 | 180.0° | 179.8° |
| C15 | C14 | C11 | H10 | 180.0° | 179.9° |
| C14 | C15 | C16 | N17 | 179.8° | 180.0° |
| C14 | C15 | C16 | C09 | 0.0° | 0.6° |
| C15 | C14 | C11 | O12 | 179.8° | 180.0° |
| C15 | C14 | C11 | C10 | 0.3° | 0.0° |
| C16 | C15 | C14 | C11 | 0.2° | 0.3° |
| C15 | C16 | N17 | C09 | 179.9° | 179.5° |
| C15 | C16 | N17 | C18 | 179.9° | 179.3° |
| C15 | C16 | C09 | C10 | 0.0° | 0.6° |
| C15 | C16 | C09 | N08 | 179.0° | 179.6° |
| C16 | C15 | C14 | H10 | 179.9° | 179.8° |
| C14 | C11 | O12 | C13 | 10.5° | 0.0° |
| C14 | C11 | O12 | C10 | 179.5° | 180.0° |
| C14 | C11 | C10 | C09 | 0.2° | 0.0° |
| C14 | C11 | C10 | H6 | 179.7° | 179.9° |
| C11 | C14 | C15 | H11 | 179.8° | 179.9° |
| C16 | N17 | C18 | CL1 | 179.9° | 180.0° |
| C16 | N17 | C18 | N08 | 1.0° | 0.4° |
| N17 | C16 | C09 | C10 | 179.9° | 179.8° |
| N17 | C16 | C09 | N08 | 0.9° | 0.1° |
| N17 | C16 | C15 | H11 | 0.2° | 0.2° |
| C18 | N17 | C16 | C09 | 0.0° | 0.2° |
| N17 | C18 | CL1 | N08 | 178.9° | 179.5° |
| N17 | C18 | N08 | C09 | 1.6° | 0.4° |
| N17 | C18 | N08 | S07 | 178.7° | 179.6° |
| C16 | C09 | N08 | C18 | 1.6° | 0.3° |
| C16 | C09 | C10 | C11 | 0.1° | 0.3° |
| C16 | C09 | C10 | N08 | 178.6° | 179.7° |
| C16 | C09 | N08 | S07 | 178.7° | 179.7° |
| C16 | C09 | C10 | H6 | 179.9° | 179.8° |
| C09 | C16 | C15 | H11 | 179.9° | 179.6° |
| CL1 | C18 | N08 | C09 | 179.3° | 180.0° |
| CL1 | C18 | N08 | S07 | 2.2° | 0.0° |
| C18 | N08 | C09 | C10 | 179.7° | 180.0° |
| C18 | N08 | C09 | S07 | 177.1° | 180.0° |
| C18 | N08 | S07 | O20 | 29.5° | 156.5° |
| C18 | N08 | S07 | O21 | 150.0° | 23.6° |
| C18 | N08 | S07 | C06 | 87.9° | 90.0° |
| C13 | O12 | C11 | C10 | 170.0° | 180.0° |
| O12 | C13 | H7 | H8 | 120.0° | 120.0° |
| O12 | C13 | H7 | H9 | 120.0° | 120.0° |
| O12 | C13 | H8 | H9 | 120.0° | 120.0° |
| O12 | C11 | C10 | C09 | 179.8° | 180.0° |
| O12 | C11 | C10 | H6 | 0.2° | 0.1° |
| C11 | O12 | C13 | H7 | 180.0° | 180.0° |
| C11 | O12 | C13 | H8 | 60.0° | 60.1° |
| C11 | O12 | C13 | H9 | 60.0° | 60.0° |
| O12 | C11 | C14 | H10 | 0.2° | 0.1° |
| C11 | C10 | C09 | H6 | 180.0° | 179.9° |
| C11 | C10 | C09 | N08 | 178.7° | 180.0° |
| C10 | C11 | C14 | H10 | 179.8° | 179.9° |
| C10 | C09 | N08 | S07 | 2.6° | 0.0° |
| C09 | N08 | S07 | O20 | 153.9° | 23.6° |
| C09 | N08 | S07 | O21 | 33.4° | 156.5° |
| C09 | N08 | S07 | C06 | 88.8° | 90.0° |
| N08 | C09 | C10 | H6 | 1.2° | 0.1° |
| N08 | S07 | O20 | O21 | 123.0° | 123.0° |
| N08 | S07 | O20 | C06 | 109.3° | 114.1° |
| N08 | S07 | O21 | C06 | 109.3° | 114.1° |
| N08 | S07 | C06 | C05 | 76.6° | 90.0° |
| N08 | S07 | C06 | C22 | 99.8° | 90.0° |
| O20 | S07 | O21 | C06 | 123.9° | 122.9° |
| O20 | S07 | C06 | C05 | 45.1° | 156.5° |
| O20 | S07 | C06 | C22 | 138.5° | 23.6° |
| O21 | S07 | C06 | C05 | 166.4° | 23.6° |
| O21 | S07 | C06 | C22 | 17.2° | 156.5° |
| S07 | C06 | C05 | C22 | 176.4° | 180.0° |
| S07 | C06 | C05 | C04 | 178.2° | 180.0° |
| S07 | C06 | C22 | C23 | 178.4° | 179.8° |
| S07 | C06 | C05 | H5 | 1.8° | 0.0° |
| S07 | C06 | C22 | H12 | 1.6° | 0.1° |
| C06 | C05 | C04 | H5 | 180.0° | 180.0° |
| C05 | C06 | C22 | C23 | 2.3° | 0.2° |
| C06 | C05 | C04 | C03 | 0.4° | 0.0° |
| C06 | C05 | C04 | H4 | 179.6° | 180.0° |
| C05 | C06 | C22 | H12 | 177.7° | 180.0° |
| C22 | C06 | C05 | C04 | 1.8° | 0.1° |
| C06 | C22 | C23 | H12 | 180.0° | 179.9° |
| C06 | C22 | C23 | C03 | 1.3° | 0.5° |
| C22 | C06 | C05 | H5 | 178.2° | 180.0° |
| C06 | C22 | C23 | H13 | 178.7° | 180.0° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C05 | C04 | C03 | C23 | 0.5° | 0.3° |
| C05 | C04 | C03 | C02 | 179.9° | 180.0° |
| C22 | C23 | C03 | C04 | 0.0° | 0.6° |
| C22 | C23 | C03 | H13 | 180.0° | 179.5° |
| C22 | C23 | C03 | C02 | 179.4° | 179.7° |
| C04 | C03 | C23 | C02 | 179.4° | 179.7° |
| C04 | C03 | C02 | H1 | 89.8° | 90.0° |
| C04 | C03 | C02 | H2 | 150.2° | 150.0° |
| C04 | C03 | C02 | H3 | 30.2° | 30.0° |
| C03 | C04 | C05 | H5 | 179.6° | 180.0° |
| C04 | C03 | C23 | H13 | 180.0° | 179.9° |
| C23 | C03 | C02 | H1 | 89.7° | 90.3° |
| C23 | C03 | C02 | H2 | 30.3° | 29.7° |
| C23 | C03 | C02 | H3 | 150.3° | 149.7° |
| C23 | C03 | C04 | H4 | 179.5° | 179.7° |
| C03 | C23 | C22 | H12 | 178.7° | 179.6° |
| C03 | C02 | H1 | H2 | 120.0° | 120.0° |
| C03 | C02 | H1 | H3 | 120.0° | 120.0° |
| C03 | C02 | H2 | H3 | 120.0° | 120.0° |
| C02 | C03 | C04 | H4 | 0.1° | 0.0° |
| C02 | C03 | C23 | H13 | 0.6° | 0.2° |
| H1 | C02 | H2 | H3 | 120.0° | 120.0° |
| H4 | C04 | C05 | H5 | 0.4° | 0.0° |
| H7 | C13 | H8 | H9 | 120.0° | 120.0° |
| H10 | C14 | C15 | H11 | 0.2° | 0.0° |
| H12 | C22 | C23 | H13 | 1.3° | 0.2° |
