KVR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S09 | C06 | sing | 1.77Å | 1.82Å | |
| S09 | C10 | sing | 1.82Å | 1.81Å | |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| C03 | O02 | sing | 1.36Å | 1.40Å | |
| C03 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C13 | sing | 1.51Å | 1.55Å | |
| C13 | N12 | sing | 1.47Å | 1.45Å | |
| C11 | N12 | sing | 1.45Å | 1.45Å | |
| O22 | C21 | doub | 1.21Å | 1.26Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| N12 | C14 | sing | 1.47Å | 1.46Å | |
| C21 | C18 | sing | 1.48Å | 1.53Å | |
| C21 | O23 | sing | 1.35Å | 1.26Å | |
| C18 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| O23 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | S09 | C10 | 111.6° | 101.1° |
| S09 | C06 | C07 | 118.7° | 120.3° |
| S09 | C06 | C05 | 120.7° | 118.4° |
| S09 | C10 | C11 | 111.7° | 109.5° |
| S09 | C10 | H7 | 108.9° | 109.4° |
| S09 | C10 | H8 | 108.9° | 109.5° |
| C08 | C07 | C06 | 119.7° | 119.3° |
| C07 | C08 | C03 | 120.0° | 119.8° |
| C08 | C07 | H5 | 120.1° | 120.4° |
| C07 | C08 | H6 | 120.0° | 120.1° |
| C07 | C06 | C05 | 120.6° | 121.3° |
| C06 | C07 | H5 | 120.2° | 120.4° |
| C08 | C03 | O02 | 119.7° | 119.8° |
| C08 | C03 | C04 | 120.2° | 120.5° |
| C03 | C08 | H6 | 120.0° | 120.1° |
| C06 | C05 | C04 | 119.6° | 119.5° |
| C06 | C05 | C13 | 120.8° | 121.5° |
| C10 | C11 | N12 | 113.0° | 116.4° |
| C11 | C10 | H7 | 108.9° | 109.4° |
| C11 | C10 | H8 | 108.9° | 109.5° |
| C10 | C11 | H9 | 108.6° | 108.1° |
| C10 | C11 | H10 | 108.6° | 108.0° |
| C01 | O02 | C03 | 113.8° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.4° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C03 | C04 | 120.1° | 119.8° |
| C03 | C04 | C05 | 120.0° | 119.7° |
| C03 | C04 | H4 | 120.0° | 120.2° |
| C04 | C05 | C13 | 119.6° | 119.1° |
| C05 | C04 | H4 | 120.0° | 120.1° |
| C05 | C13 | N12 | 114.2° | 108.9° |
| C05 | C13 | H11 | 108.3° | 109.6° |
| C05 | C13 | H12 | 108.3° | 109.6° |
| C13 | N12 | C11 | 113.4° | 113.2° |
| C13 | N12 | C14 | 111.7° | 111.0° |
| N12 | C13 | H11 | 108.3° | 109.6° |
| N12 | C13 | H12 | 108.3° | 109.5° |
| C11 | N12 | C14 | 108.2° | 111.0° |
| N12 | C11 | H9 | 108.6° | 108.1° |
| N12 | C11 | H10 | 108.6° | 108.1° |
| O22 | C21 | C18 | 119.7° | 120.0° |
| O22 | C21 | O23 | 120.1° | 120.0° |
| C20 | C19 | C18 | 120.0° | 119.8° |
| C19 | C20 | C15 | 120.0° | 120.2° |
| C20 | C19 | H17 | 120.0° | 120.1° |
| C19 | C20 | H18 | 120.0° | 119.9° |
| C19 | C18 | C21 | 119.8° | 120.2° |
| C19 | C18 | C17 | 120.1° | 119.7° |
| C18 | C19 | H17 | 120.0° | 120.0° |
| C20 | C15 | C14 | 120.4° | 119.9° |
| C20 | C15 | C16 | 119.9° | 120.3° |
| C15 | C20 | H18 | 120.0° | 119.9° |
| N12 | C14 | C15 | 112.7° | 109.5° |
| N12 | C14 | H13 | 108.7° | 109.5° |
| N12 | C14 | H14 | 108.7° | 109.5° |
| C18 | C21 | O23 | 120.2° | 120.0° |
| C21 | C18 | C17 | 120.1° | 120.2° |
| C21 | O23 | H20 | 109.5° | 116.9° |
| C18 | C17 | C16 | 119.9° | 119.9° |
| C18 | C17 | H16 | 120.0° | 120.0° |
| C14 | C15 | C16 | 119.7° | 119.8° |
| C15 | C14 | H13 | 108.7° | 109.4° |
| C15 | C14 | H14 | 108.7° | 109.4° |
| C15 | C16 | C17 | 120.1° | 120.1° |
| C15 | C16 | H15 | 120.0° | 119.9° |
| C17 | C16 | H15 | 119.9° | 119.9° |
| C16 | C17 | H16 | 120.0° | 120.1° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.4° | 107.9° |
| H11 | C13 | H12 | 109.5° | 109.6° |
| H13 | C14 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S09 | C06 | C07 | C08 | 180.0° | 178.7° |
| S09 | C06 | C07 | C05 | 179.8° | 179.5° |
| C06 | S09 | C10 | C11 | 36.0° | 79.7° |
| S09 | C06 | C05 | C04 | 179.9° | 178.8° |
| S09 | C06 | C05 | C13 | 0.4° | 1.5° |
| S09 | C06 | C07 | H5 | 0.0° | 0.8° |
| C06 | S09 | C10 | H7 | 84.3° | 40.2° |
| C06 | S09 | C10 | H8 | 156.4° | 160.2° |
| C10 | S09 | C06 | C07 | 157.6° | 114.3° |
| C10 | S09 | C06 | C05 | 22.2° | 66.2° |
| S09 | C10 | C11 | H7 | 120.3° | 120.0° |
| S09 | C10 | C11 | H8 | 120.3° | 120.1° |
| S09 | C10 | C11 | N12 | 87.2° | 69.2° |
| S09 | C10 | H7 | H8 | 119.0° | 119.9° |
| S09 | C10 | C11 | H9 | 152.2° | 52.6° |
| S09 | C10 | C11 | H10 | 33.3° | 169.1° |
| C08 | C07 | C06 | H5 | 180.0° | 179.5° |
| C07 | C08 | C03 | H6 | 180.0° | 179.5° |
| C08 | C07 | C06 | C05 | 0.2° | 0.8° |
| C07 | C08 | C03 | O02 | 180.0° | 179.9° |
| C07 | C08 | C03 | C04 | 0.1° | 0.3° |
| C06 | C07 | C08 | C03 | 0.1° | 0.6° |
| C07 | C06 | C05 | C04 | 0.3° | 0.6° |
| C07 | C06 | C05 | C13 | 179.9° | 179.0° |
| C06 | C07 | C08 | H6 | 179.9° | 179.9° |
| C08 | C03 | O02 | C01 | 6.6° | 0.3° |
| C08 | C03 | O02 | C04 | 179.9° | 179.7° |
| C08 | C03 | C04 | C05 | 0.2° | 0.1° |
| C08 | C03 | C04 | H4 | 179.8° | 179.9° |
| C03 | C08 | C07 | H5 | 179.9° | 179.9° |
| C06 | C05 | C04 | C03 | 0.3° | 0.3° |
| C06 | C05 | C04 | C13 | 179.5° | 179.6° |
| C06 | C05 | C13 | N12 | 79.0° | 74.8° |
| C06 | C05 | C04 | H4 | 179.7° | 179.7° |
| C05 | C06 | C07 | H5 | 179.8° | 179.7° |
| C06 | C05 | C13 | H11 | 160.2° | 165.3° |
| C06 | C05 | C13 | H12 | 41.6° | 45.0° |
| C10 | C11 | N12 | C13 | 31.5° | 72.9° |
| C10 | C11 | N12 | H9 | 120.5° | 121.8° |
| C10 | C11 | N12 | H10 | 120.5° | 121.7° |
| C10 | C11 | N12 | C14 | 93.0° | 161.6° |
| C11 | C10 | H7 | H8 | 119.0° | 120.0° |
| C10 | C11 | H9 | H10 | 118.4° | 116.6° |
| C01 | O02 | C03 | C04 | 173.5° | 180.0° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O02 | C03 | C04 | C05 | 179.9° | 179.8° |
| C03 | O02 | C01 | H1 | 180.0° | 179.9° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| O02 | C03 | C04 | H4 | 0.1° | 0.3° |
| O02 | C03 | C08 | H6 | 0.0° | 0.6° |
| C03 | C04 | C05 | H4 | 180.0° | 180.0° |
| C03 | C04 | C05 | C13 | 179.9° | 179.3° |
| C04 | C03 | C08 | H6 | 179.9° | 179.8° |
| C04 | C05 | C13 | N12 | 101.4° | 104.8° |
| C04 | C05 | C13 | H11 | 19.3° | 15.1° |
| C04 | C05 | C13 | H12 | 137.9° | 135.4° |
| C05 | C13 | N12 | H11 | 120.7° | 119.9° |
| C05 | C13 | N12 | H12 | 120.7° | 119.8° |
| C05 | C13 | N12 | C11 | 68.1° | 92.6° |
| C05 | C13 | N12 | C14 | 169.3° | 141.8° |
| C13 | C05 | C04 | H4 | 0.2° | 0.6° |
| C05 | C13 | H11 | H12 | 117.9° | 120.3° |
| C13 | N12 | C11 | C14 | 124.5° | 125.5° |
| C13 | N12 | C14 | C15 | 15.2° | 167.2° |
| C13 | N12 | C11 | H9 | 152.1° | 48.9° |
| C13 | N12 | C11 | H10 | 89.0° | 165.4° |
| N12 | C13 | H11 | H12 | 117.8° | 120.3° |
| C13 | N12 | C14 | H13 | 105.2° | 72.8° |
| C13 | N12 | C14 | H14 | 135.7° | 47.2° |
| C11 | N12 | C14 | C15 | 140.7° | 66.0° |
| N12 | C11 | C10 | H7 | 33.1° | 50.8° |
| N12 | C11 | C10 | H8 | 152.4° | 170.8° |
| N12 | C11 | H9 | H10 | 118.4° | 116.6° |
| C11 | N12 | C13 | H11 | 171.2° | 147.5° |
| C11 | N12 | C13 | H12 | 52.6° | 27.2° |
| C11 | N12 | C14 | H13 | 20.3° | 53.9° |
| C11 | N12 | C14 | H14 | 98.8° | 174.0° |
| O22 | C21 | C18 | C19 | 2.4° | 180.0° |
| O22 | C21 | C18 | O23 | 179.9° | 180.0° |
| O22 | C21 | C18 | C17 | 177.6° | 0.0° |
| O22 | C21 | O23 | H20 | 0.0° | 0.0° |
| C20 | C19 | C18 | H17 | 180.0° | 179.5° |
| C19 | C20 | C15 | H18 | 180.0° | 179.6° |
| C20 | C19 | C18 | C21 | 179.9° | 179.8° |
| C20 | C19 | C18 | C17 | 0.1° | 0.3° |
| C19 | C20 | C15 | C14 | 179.8° | 179.8° |
| C19 | C20 | C15 | C16 | 0.8° | 0.5° |
| C18 | C19 | C20 | C15 | 0.5° | 0.5° |
| C19 | C18 | C21 | C17 | 180.0° | 179.9° |
| C19 | C18 | C21 | O23 | 177.7° | 0.1° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | H16 | 179.9° | 180.0° |
| C18 | C19 | C20 | H18 | 179.5° | 179.9° |
| C20 | C15 | C14 | N12 | 91.8° | 90.2° |
| C20 | C15 | C14 | C16 | 179.0° | 179.8° |
| C20 | C15 | C16 | C17 | 0.7° | 0.2° |
| C20 | C15 | C14 | H13 | 28.6° | 29.8° |
| C20 | C15 | C14 | H14 | 147.7° | 149.8° |
| C20 | C15 | C16 | H15 | 179.3° | 179.8° |
| C15 | C20 | C19 | H17 | 179.5° | 180.0° |
| N12 | C14 | C15 | H13 | 120.5° | 120.0° |
| N12 | C14 | C15 | H14 | 120.5° | 120.0° |
| N12 | C14 | C15 | C16 | 89.2° | 90.0° |
| C14 | N12 | C11 | H9 | 27.5° | 76.7° |
| C14 | N12 | C11 | H10 | 146.5° | 39.9° |
| C14 | N12 | C13 | H11 | 48.6° | 22.0° |
| C14 | N12 | C13 | H12 | 70.0° | 98.4° |
| N12 | C14 | H13 | H14 | 118.5° | 120.1° |
| C21 | C18 | C17 | C16 | 179.9° | 180.0° |
| C21 | C18 | C17 | H16 | 0.1° | 0.0° |
| C21 | C18 | C19 | H17 | 0.2° | 0.3° |
| C18 | C21 | O23 | H20 | 179.9° | 180.0° |
| O23 | C21 | C18 | C17 | 2.3° | 180.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.0° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| C18 | C17 | C16 | H15 | 179.7° | 180.0° |
| C17 | C18 | C19 | H17 | 179.9° | 179.8° |
| C14 | C15 | C16 | C17 | 179.7° | 180.0° |
| C15 | C14 | H13 | H14 | 118.5° | 120.0° |
| C14 | C15 | C16 | H15 | 0.3° | 0.0° |
| C14 | C15 | C20 | H18 | 0.2° | 0.2° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | H13 | 150.4° | 150.0° |
| C16 | C15 | C14 | H14 | 31.3° | 30.0° |
| C15 | C16 | C17 | H16 | 179.7° | 180.0° |
| C16 | C15 | C20 | H18 | 179.2° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C07 | C08 | H6 | 0.1° | 0.4° |
| H7 | C10 | C11 | H9 | 87.5° | 172.6° |
| H7 | C10 | C11 | H10 | 153.6° | 70.9° |
| H8 | C10 | C11 | H9 | 31.9° | 67.4° |
| H8 | C10 | C11 | H10 | 87.1° | 49.1° |
| H15 | C16 | C17 | H16 | 0.3° | 0.0° |
| H17 | C19 | C20 | H18 | 0.5° | 0.5° |
