KCV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.37Å | 1.38Å | Aromatic |
| N01 | C03 | sing | 1.37Å | 1.36Å | Aromatic |
| C02 | N04 | doub | 1.31Å | 1.35Å | Aromatic |
| C03 | N05 | doub | 1.30Å | 1.36Å | Aromatic |
| N04 | N05 | sing | 1.28Å | 1.39Å | Aromatic |
| C03 | C06 | sing | 1.51Å | 1.51Å | |
| C02 | S07 | sing | 1.76Å | 1.65Å | |
| N01 | C08 | sing | 1.46Å | 1.48Å | |
| C08 | C09 | sing | 1.51Å | 1.52Å | |
| C06 | O10 | sing | 1.43Å | 1.37Å | |
| C09 | C11 | doub | 1.31Å | 1.31Å | |
| O10 | C12 | sing | 1.36Å | 1.37Å | |
| C13 | CL14 | sing | 1.74Å | 1.67Å | |
| C12 | C15 | doub | 1.39Å | 1.48Å | Aromatic |
| C12 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
| C13 | C17 | sing | 1.38Å | 1.44Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C18 | sing | 1.38Å | 1.30Å | Aromatic |
| C06 | H20 | sing | 1.09Å | 1.10Å | |
| C06 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H25 | sing | 1.08Å | 1.08Å | |
| C11 | H26 | sing | 1.08Å | 1.08Å | |
| C15 | H27 | sing | 1.08Å | 1.08Å | |
| C16 | H28 | sing | 1.08Å | 1.08Å | |
| C17 | H29 | sing | 1.08Å | 1.08Å | |
| C18 | H30 | sing | 1.08Å | 1.08Å | |
| S07 | H21 | sing | 1.41Å | 1.30Å | |
| C08 | H23 | sing | 1.09Å | 1.10Å | |
| C08 | H22 | sing | 1.09Å | 1.10Å | |
| C09 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N01 | C03 | 108.2° | 105.7° |
| N01 | C02 | N04 | 108.4° | 107.1° |
| N01 | C02 | S07 | 126.1° | 126.4° |
| C02 | N01 | C08 | 126.0° | 127.2° |
| N01 | C03 | N05 | 107.9° | 107.3° |
| N01 | C03 | C06 | 123.7° | 126.4° |
| C03 | N01 | C08 | 125.4° | 127.1° |
| C02 | N04 | N05 | 107.7° | 109.9° |
| N04 | C02 | S07 | 125.5° | 126.5° |
| C03 | N05 | N04 | 107.9° | 110.0° |
| N05 | C03 | C06 | 128.3° | 126.3° |
| C03 | C06 | O10 | 111.8° | 109.5° |
| C03 | C06 | H20 | 108.9° | 109.5° |
| C03 | C06 | H19 | 108.9° | 109.5° |
| C02 | S07 | H21 | 102.0° | 100.0° |
| N01 | C08 | C09 | 104.5° | 109.5° |
| N01 | C08 | H23 | 110.7° | 109.5° |
| N01 | C08 | H22 | 110.7° | 109.5° |
| C08 | C09 | C11 | 124.0° | 119.9° |
| C09 | C08 | H23 | 110.7° | 109.5° |
| C09 | C08 | H22 | 110.7° | 109.4° |
| C08 | C09 | H24 | 118.1° | 120.0° |
| C06 | O10 | C12 | 120.4° | 117.0° |
| O10 | C06 | H20 | 108.9° | 109.5° |
| O10 | C06 | H19 | 108.9° | 109.5° |
| C09 | C11 | H25 | 120.0° | 120.1° |
| C09 | C11 | H26 | 120.0° | 120.0° |
| C11 | C09 | H24 | 118.0° | 120.1° |
| O10 | C12 | C15 | 122.6° | 120.1° |
| O10 | C12 | C16 | 118.8° | 120.0° |
| CL14 | C13 | C17 | 123.2° | 120.0° |
| CL14 | C13 | C18 | 115.5° | 119.9° |
| C15 | C12 | C16 | 118.6° | 119.9° |
| C12 | C15 | C18 | 119.5° | 119.9° |
| C12 | C15 | H27 | 120.3° | 120.0° |
| C12 | C16 | C17 | 119.9° | 120.0° |
| C12 | C16 | H28 | 120.1° | 120.0° |
| C13 | C17 | C16 | 118.7° | 120.0° |
| C17 | C13 | C18 | 121.3° | 120.1° |
| C13 | C17 | H29 | 120.6° | 119.9° |
| C17 | C16 | H28 | 120.0° | 120.0° |
| C16 | C17 | H29 | 120.7° | 120.1° |
| C13 | C18 | C15 | 122.0° | 120.1° |
| C13 | C18 | H30 | 119.0° | 120.0° |
| C18 | C15 | H27 | 120.2° | 120.1° |
| C15 | C18 | H30 | 119.0° | 119.9° |
| H20 | C06 | H19 | 109.4° | 109.5° |
| H25 | C11 | H26 | 120.0° | 120.0° |
| H23 | C08 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | N01 | C03 | C08 | 173.5° | 179.9° |
| N01 | C02 | N04 | S07 | 178.1° | 179.8° |
| C02 | N01 | C03 | N05 | 0.4° | 0.0° |
| N01 | C02 | N04 | N05 | 1.9° | 0.0° |
| C02 | N01 | C03 | C06 | 176.0° | 180.0° |
| C02 | N01 | C08 | C09 | 79.2° | 90.0° |
| N01 | C02 | S07 | H21 | 177.7° | 89.7° |
| C02 | N01 | C08 | H23 | 40.0° | 150.0° |
| C02 | N01 | C08 | H22 | 161.6° | 30.0° |
| C03 | N01 | C02 | N04 | 1.4° | 0.0° |
| N01 | C03 | N05 | C06 | 175.3° | 179.9° |
| N01 | C03 | N05 | N04 | 0.8° | 0.0° |
| C03 | N01 | C02 | S07 | 179.5° | 179.7° |
| C03 | N01 | C08 | C09 | 93.2° | 90.0° |
| N01 | C03 | C06 | O10 | 74.3° | 90.0° |
| N01 | C03 | C06 | H20 | 46.0° | 150.0° |
| N01 | C03 | C06 | H19 | 165.3° | 30.0° |
| C03 | N01 | C08 | H23 | 147.6° | 30.0° |
| C03 | N01 | C08 | H22 | 26.0° | 150.1° |
| C02 | N04 | N05 | C03 | 1.7° | 0.0° |
| N04 | C02 | N01 | C08 | 174.9° | 180.0° |
| N04 | C02 | S07 | H21 | 0.0° | 90.0° |
| N05 | C03 | N01 | C08 | 173.9° | 180.0° |
| N05 | C03 | C06 | O10 | 111.0° | 90.0° |
| N05 | C03 | C06 | H20 | 128.6° | 30.0° |
| N05 | C03 | C06 | H19 | 9.4° | 150.0° |
| N04 | N05 | C03 | C06 | 174.5° | 180.0° |
| N05 | N04 | C02 | S07 | 180.0° | 179.7° |
| C06 | C03 | N01 | C08 | 10.5° | 0.1° |
| C03 | C06 | O10 | H20 | 120.4° | 120.0° |
| C03 | C06 | O10 | H19 | 120.4° | 120.0° |
| C03 | C06 | O10 | C12 | 90.4° | 180.0° |
| C03 | C06 | H20 | H19 | 118.9° | 120.0° |
| S07 | C02 | N01 | C08 | 7.0° | 0.2° |
| N01 | C08 | C09 | H23 | 119.2° | 120.0° |
| N01 | C08 | C09 | H22 | 119.2° | 120.0° |
| N01 | C08 | C09 | C11 | 115.1° | 125.0° |
| N01 | C08 | H23 | H22 | 122.3° | 120.1° |
| N01 | C08 | C09 | H24 | 64.9° | 55.0° |
| C08 | C09 | C11 | H24 | 180.0° | 180.0° |
| C08 | C09 | C11 | H25 | 0.0° | 0.0° |
| C08 | C09 | C11 | H26 | 180.0° | 180.0° |
| C09 | C08 | H23 | H22 | 122.3° | 119.9° |
| C06 | O10 | C12 | C15 | 16.6° | 180.0° |
| C06 | O10 | C12 | C16 | 164.5° | 0.2° |
| O10 | C06 | H20 | H19 | 118.9° | 120.0° |
| C09 | C11 | H25 | H26 | 180.0° | 180.0° |
| C11 | C09 | C08 | H23 | 125.7° | 5.0° |
| C11 | C09 | C08 | H22 | 4.1° | 115.0° |
| O10 | C12 | C15 | C16 | 178.9° | 179.8° |
| O10 | C12 | C16 | C17 | 177.1° | 180.0° |
| O10 | C12 | C15 | C18 | 179.6° | 179.9° |
| C12 | O10 | C06 | H20 | 149.2° | 60.0° |
| C12 | O10 | C06 | H19 | 30.0° | 60.0° |
| O10 | C12 | C15 | H27 | 0.4° | 0.1° |
| O10 | C12 | C16 | H28 | 2.9° | 0.1° |
| CL14 | C13 | C17 | C18 | 178.5° | 179.7° |
| CL14 | C13 | C17 | C16 | 176.4° | 180.0° |
| CL14 | C13 | C18 | C15 | 179.1° | 180.0° |
| CL14 | C13 | C17 | H29 | 3.6° | 0.0° |
| CL14 | C13 | C18 | H30 | 0.9° | 0.0° |
| C15 | C12 | C16 | C17 | 1.8° | 0.2° |
| C12 | C15 | C18 | C13 | 1.8° | 0.0° |
| C12 | C15 | C18 | H27 | 180.0° | 180.0° |
| C15 | C12 | C16 | H28 | 178.2° | 179.7° |
| C12 | C15 | C18 | H30 | 178.2° | 180.0° |
| C12 | C16 | C17 | C13 | 3.1° | 0.0° |
| C12 | C16 | C17 | H28 | 180.0° | 179.9° |
| C16 | C12 | C15 | C18 | 0.7° | 0.2° |
| C16 | C12 | C15 | H27 | 179.3° | 179.8° |
| C12 | C16 | C17 | H29 | 176.9° | 180.0° |
| C13 | C17 | C16 | H29 | 180.0° | 180.0° |
| C17 | C13 | C18 | C15 | 0.5° | 0.3° |
| C13 | C17 | C16 | H28 | 176.9° | 180.0° |
| C17 | C13 | C18 | H30 | 179.5° | 179.7° |
| C16 | C17 | C13 | C18 | 2.1° | 0.3° |
| C13 | C18 | C15 | H30 | 180.0° | 180.0° |
| C13 | C18 | C15 | H27 | 178.2° | 180.0° |
| C18 | C13 | C17 | H29 | 177.9° | 179.7° |
| H25 | C11 | C09 | H24 | 180.0° | 180.0° |
| H26 | C11 | C09 | H24 | 0.0° | 0.0° |
| H27 | C15 | C18 | H30 | 1.8° | 0.0° |
| H28 | C16 | C17 | H29 | 3.1° | 0.0° |
| H23 | C08 | C09 | H24 | 54.3° | 175.0° |
| H22 | C08 | C09 | H24 | 175.9° | 65.0° |
