KCH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.40Å | 1.42Å | |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | O17 | sing | 1.36Å | 1.40Å | |
| C06 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C08 | sing | 1.48Å | 1.39Å | |
| C08 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | N13 | doub | 1.33Å | 1.35Å | Aromatic |
| C09 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C14 | sing | 1.48Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | O15 | doub | 1.21Å | 1.26Å | |
| C14 | O16 | sing | 1.35Å | 1.26Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 119.7° | 119.9° |
| N01 | C02 | C07 | 120.3° | 120.0° |
| C02 | N01 | H011 | 109.5° | 120.1° |
| C02 | N01 | H012 | 109.4° | 120.0° |
| C03 | C02 | C07 | 120.1° | 120.1° |
| C02 | C03 | C04 | 119.8° | 120.2° |
| C02 | C03 | H03 | 120.1° | 119.9° |
| C02 | C07 | C06 | 120.3° | 119.9° |
| C02 | C07 | H07 | 119.8° | 120.0° |
| C03 | C04 | C05 | 120.1° | 120.1° |
| C04 | C03 | H03 | 120.1° | 119.9° |
| C03 | C04 | H04 | 120.0° | 119.9° |
| C04 | C05 | C06 | 120.3° | 119.9° |
| C04 | C05 | O17 | 119.1° | 120.0° |
| C05 | C04 | H04 | 119.9° | 119.9° |
| C06 | C05 | O17 | 120.6° | 120.1° |
| C05 | C06 | C07 | 119.4° | 119.8° |
| C05 | C06 | C08 | 121.8° | 120.1° |
| C05 | O17 | H17 | 109.5° | 114.0° |
| C07 | C06 | C08 | 118.8° | 120.1° |
| C06 | C07 | H07 | 119.8° | 120.1° |
| C06 | C08 | C09 | 117.8° | 119.7° |
| C06 | C08 | N13 | 122.3° | 119.7° |
| C09 | C08 | N13 | 119.9° | 120.6° |
| C08 | C09 | C10 | 121.0° | 118.9° |
| C08 | C09 | H09 | 119.5° | 120.6° |
| C08 | N13 | C12 | 120.4° | 122.0° |
| C09 | C10 | C11 | 118.0° | 118.3° |
| C09 | C10 | C14 | 120.4° | 120.9° |
| C10 | C09 | H09 | 119.5° | 120.6° |
| C11 | C10 | C14 | 121.6° | 120.9° |
| C10 | C11 | C12 | 119.3° | 119.2° |
| C10 | C11 | H11 | 120.4° | 120.4° |
| C10 | C14 | O15 | 118.4° | 120.0° |
| C10 | C14 | O16 | 120.4° | 120.0° |
| C11 | C12 | N13 | 121.5° | 121.0° |
| C12 | C11 | H11 | 120.4° | 120.4° |
| C11 | C12 | H12 | 119.3° | 119.5° |
| N13 | C12 | H12 | 119.3° | 119.5° |
| O15 | C14 | O16 | 121.2° | 120.1° |
| C14 | O16 | H16 | 109.5° | 117.0° |
| H011 | N01 | H012 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C07 | 179.8° | 179.7° |
| N01 | C02 | C03 | C04 | 179.9° | 180.0° |
| N01 | C02 | C07 | C06 | 179.7° | 179.7° |
| C02 | N01 | H011 | H012 | 120.0° | 179.7° |
| N01 | C02 | C03 | H03 | 0.1° | 0.0° |
| N01 | C02 | C07 | H07 | 0.3° | 0.0° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.3° | 0.0° |
| C03 | C02 | C07 | C06 | 0.4° | 0.6° |
| C03 | C02 | N01 | H011 | 180.0° | 0.0° |
| C03 | C02 | N01 | H012 | 60.0° | 179.7° |
| C03 | C02 | C07 | H07 | 179.6° | 179.7° |
| C02 | C03 | C04 | H04 | 179.7° | 180.0° |
| C07 | C02 | C03 | C04 | 0.3° | 0.3° |
| C02 | C07 | C06 | C05 | 0.6° | 0.6° |
| C02 | C07 | C06 | H07 | 180.0° | 179.7° |
| C02 | C07 | C06 | C08 | 179.4° | 179.7° |
| C07 | C02 | N01 | H011 | 0.2° | 179.7° |
| C07 | C02 | N01 | H012 | 119.8° | 0.6° |
| C07 | C02 | C03 | H03 | 179.7° | 179.7° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.0° |
| C03 | C04 | C05 | O17 | 179.7° | 180.0° |
| C04 | C05 | C06 | O17 | 179.9° | 180.0° |
| C04 | C05 | C06 | C07 | 0.6° | 0.3° |
| C04 | C05 | C06 | C08 | 179.4° | 180.0° |
| C05 | C04 | C03 | H03 | 179.7° | 180.0° |
| C04 | C05 | O17 | H17 | 180.0° | 90.0° |
| C05 | C06 | C07 | C08 | 178.8° | 179.7° |
| C05 | C06 | C08 | C09 | 141.0° | 133.0° |
| C05 | C06 | C08 | N13 | 39.0° | 47.3° |
| C05 | C06 | C07 | H07 | 179.4° | 179.7° |
| C06 | C05 | C04 | H04 | 179.5° | 180.0° |
| C06 | C05 | O17 | H17 | 0.1° | 90.0° |
| O17 | C05 | C06 | C07 | 179.5° | 179.7° |
| O17 | C05 | C06 | C08 | 0.7° | 0.0° |
| O17 | C05 | C04 | H04 | 0.4° | 0.1° |
| C07 | C06 | C08 | C09 | 37.8° | 46.7° |
| C07 | C06 | C08 | N13 | 142.3° | 133.0° |
| C06 | C08 | C09 | N13 | 179.9° | 179.8° |
| C06 | C08 | C09 | C10 | 179.9° | 180.0° |
| C06 | C08 | N13 | C12 | 179.7° | 179.7° |
| C08 | C06 | C07 | H07 | 0.6° | 0.0° |
| C06 | C08 | C09 | H09 | 0.1° | 0.0° |
| C08 | C09 | C10 | H09 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C08 | C09 | C10 | C14 | 179.6° | 180.0° |
| C09 | C08 | N13 | C12 | 0.2° | 0.6° |
| N13 | C08 | C09 | C10 | 0.0° | 0.2° |
| C08 | N13 | C12 | C11 | 0.2° | 0.6° |
| N13 | C08 | C09 | H09 | 180.0° | 179.7° |
| C08 | N13 | C12 | H12 | 179.8° | 179.7° |
| C09 | C10 | C11 | C14 | 179.7° | 180.0° |
| C09 | C10 | C11 | C12 | 0.1° | 0.0° |
| C09 | C10 | C14 | O15 | 51.1° | 0.0° |
| C09 | C10 | C14 | O16 | 129.0° | 180.0° |
| C09 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | N13 | 0.0° | 0.3° |
| C11 | C10 | C14 | O15 | 128.5° | 180.0° |
| C11 | C10 | C14 | O16 | 51.3° | 0.0° |
| C11 | C10 | C09 | H09 | 179.9° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C14 | C10 | C11 | C12 | 179.6° | 180.0° |
| C10 | C14 | O15 | O16 | 179.8° | 180.0° |
| C14 | C10 | C09 | H09 | 0.4° | 0.0° |
| C14 | C10 | C11 | H11 | 0.4° | 0.0° |
| C10 | C14 | O16 | H16 | 179.9° | 179.9° |
| C11 | C12 | N13 | H12 | 180.0° | 179.7° |
| N13 | C12 | C11 | H11 | 179.9° | 179.7° |
| O15 | C14 | O16 | H16 | 0.0° | 0.0° |
| H03 | C03 | C04 | H04 | 0.3° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
