KCJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.23Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| CA | C11 | sing | 1.53Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.45Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | doub | 1.34Å | 1.53Å | Aromatic |
| C12 | N16 | sing | 1.32Å | 1.50Å | Aromatic |
| C13 | S14 | sing | 1.76Å | 1.81Å | Aromatic |
| N16 | C15 | doub | 1.29Å | 1.44Å | Aromatic |
| S14 | C15 | sing | 1.71Å | 1.82Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C | OXT | sing | 1.34Å | 1.34Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| N | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 120.0° | 120.0° |
| O | C | OXT | 122.7° | 120.0° |
| C | CA | C11 | 109.3° | 109.5° |
| C | CA | N | 109.9° | 109.5° |
| C | CA | HA | 108.9° | 109.4° |
| CA | C | OXT | 117.3° | 120.0° |
| C11 | CA | N | 109.7° | 109.5° |
| CA | C11 | C12 | 109.0° | 109.5° |
| C11 | CA | HA | 109.0° | 109.4° |
| CA | C11 | H18 | 109.6° | 109.4° |
| CA | C11 | H19 | 109.6° | 109.5° |
| N | CA | HA | 110.1° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.4° | 111.0° |
| C11 | C12 | C13 | 116.6° | 122.7° |
| C11 | C12 | N16 | 116.9° | 122.7° |
| C12 | C11 | H18 | 109.6° | 109.5° |
| C12 | C11 | H19 | 109.6° | 109.5° |
| C13 | C12 | N16 | 126.5° | 114.5° |
| C12 | C13 | S14 | 94.7° | 107.9° |
| C12 | C13 | H1 | 132.7° | 126.0° |
| C12 | N16 | C15 | 107.9° | 117.2° |
| C13 | S14 | C15 | 103.5° | 90.3° |
| S14 | C13 | H1 | 132.6° | 126.1° |
| N16 | C15 | S14 | 107.3° | 110.1° |
| N16 | C15 | H4 | 126.3° | 124.9° |
| S14 | C15 | H4 | 126.3° | 124.9° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| H | N | H2 | 109.5° | 111.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | OXT | 179.6° | 179.9° |
| O | C | CA | C11 | 72.1° | 100.0° |
| O | C | CA | N | 48.3° | 20.1° |
| O | C | CA | HA | 169.0° | 140.1° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C | CA | C11 | N | 120.5° | 120.1° |
| C | CA | C11 | HA | 118.9° | 119.9° |
| C | CA | N | HA | 119.9° | 120.0° |
| C | CA | C11 | C12 | 166.6° | 175.0° |
| C | CA | C11 | H18 | 46.7° | 65.1° |
| C | CA | C11 | H19 | 73.5° | 54.9° |
| C | CA | N | H | 180.0° | 60.0° |
| CA | C | OXT | HXT | 179.6° | 180.0° |
| C | CA | N | H2 | 60.0° | 176.1° |
| C11 | CA | N | HA | 119.9° | 120.0° |
| CA | C11 | C12 | H18 | 119.9° | 119.9° |
| CA | C11 | C12 | H19 | 119.9° | 120.0° |
| CA | C11 | C12 | C13 | 81.3° | 124.9° |
| CA | C11 | C12 | N16 | 98.3° | 55.0° |
| CA | C11 | H18 | H19 | 120.2° | 120.0° |
| C11 | CA | N | H | 59.8° | 60.0° |
| C11 | CA | C | OXT | 107.5° | 79.9° |
| C11 | CA | N | H2 | 179.9° | 63.9° |
| N | CA | C11 | C12 | 46.1° | 64.9° |
| N | CA | C11 | H18 | 73.8° | 55.0° |
| N | CA | C11 | H19 | 166.0° | 175.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | C | OXT | 132.1° | 160.0° |
| C11 | C12 | C13 | N16 | 179.6° | 180.0° |
| C11 | C12 | C13 | S14 | 179.8° | 180.0° |
| C11 | C12 | N16 | C15 | 179.8° | 180.0° |
| C11 | C12 | C13 | H1 | 0.2° | 0.2° |
| C12 | C11 | CA | HA | 74.5° | 55.1° |
| C12 | C11 | H18 | H19 | 120.2° | 120.0° |
| C12 | C13 | S14 | H1 | 180.0° | 179.8° |
| C13 | C12 | N16 | C15 | 0.6° | 0.0° |
| C12 | C13 | S14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C11 | H18 | 158.7° | 5.0° |
| C13 | C12 | C11 | H19 | 38.6° | 115.0° |
| N16 | C12 | C13 | S14 | 0.2° | 0.0° |
| C12 | N16 | C15 | S14 | 0.6° | 0.0° |
| N16 | C12 | C13 | H1 | 179.8° | 179.7° |
| C12 | N16 | C15 | H4 | 179.4° | 180.0° |
| N16 | C12 | C11 | H18 | 21.7° | 175.0° |
| N16 | C12 | C11 | H19 | 141.8° | 65.0° |
| C13 | S14 | C15 | N16 | 0.5° | 0.0° |
| C13 | S14 | C15 | H4 | 179.5° | 180.0° |
| N16 | C15 | S14 | H4 | 180.0° | 180.0° |
| C15 | S14 | C13 | H1 | 179.8° | 179.7° |
| HA | CA | C11 | H18 | 165.6° | 175.0° |
| HA | CA | C11 | H19 | 45.4° | 65.0° |
| HA | CA | N | H | 60.1° | 180.0° |
| HA | CA | C | OXT | 11.4° | 40.0° |
| HA | CA | N | H2 | 60.0° | 56.1° |
