KBR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C10 | sing | 1.53Å | 1.53Å | |
| C7 | O2 | sing | 1.45Å | 1.44Å | |
| O2 | C6 | sing | 1.35Å | 1.37Å | |
| C6 | O1 | doub | 1.22Å | 1.24Å | |
| C6 | N1 | sing | 1.35Å | 1.35Å | |
| C1 | N1 | sing | 1.47Å | 1.48Å | |
| C1 | C2 | sing | 1.53Å | 1.48Å | |
| N1 | C5 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C11 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | O3 | sing | 1.43Å | 1.44Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| O3 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 111.8° | 109.5° |
| C9 | C8 | H7 | 108.9° | 109.5° |
| C9 | C8 | H8 | 108.9° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| C8 | C9 | H11 | 109.5° | 109.4° |
| C8 | C7 | C10 | 112.3° | 109.5° |
| C8 | C7 | O2 | 107.9° | 109.4° |
| C8 | C7 | H6 | 107.4° | 109.5° |
| C7 | C8 | H7 | 108.9° | 109.5° |
| C7 | C8 | H8 | 108.9° | 109.4° |
| C10 | C7 | O2 | 113.2° | 109.5° |
| C10 | C7 | H6 | 107.3° | 109.5° |
| C7 | C10 | H12 | 109.5° | 109.5° |
| C7 | C10 | H13 | 109.4° | 109.5° |
| C7 | C10 | H14 | 109.5° | 109.5° |
| C7 | O2 | C6 | 132.1° | 117.0° |
| O2 | C7 | H6 | 108.5° | 109.4° |
| O2 | C6 | O1 | 122.8° | 120.0° |
| O2 | C6 | N1 | 116.7° | 120.1° |
| O1 | C6 | N1 | 120.3° | 120.0° |
| C6 | N1 | C1 | 120.5° | 120.6° |
| C6 | N1 | C5 | 123.2° | 120.7° |
| N1 | C1 | C2 | 110.3° | 108.8° |
| C1 | N1 | C5 | 116.2° | 118.8° |
| N1 | C1 | H19 | 109.3° | 109.6° |
| N1 | C1 | H20 | 109.3° | 109.6° |
| C1 | C2 | C3 | 105.9° | 109.3° |
| C2 | C1 | H19 | 109.3° | 109.5° |
| C2 | C1 | H20 | 109.3° | 109.6° |
| C1 | C2 | H21 | 110.4° | 109.5° |
| C1 | C2 | H22 | 110.3° | 109.5° |
| N1 | C5 | C4 | 106.3° | 108.7° |
| N1 | C5 | C11 | 112.7° | 109.6° |
| N1 | C5 | H3 | 109.9° | 109.7° |
| C2 | C3 | C4 | 110.0° | 109.5° |
| C2 | C3 | H17 | 109.3° | 109.5° |
| C2 | C3 | H18 | 109.3° | 109.4° |
| C3 | C2 | H21 | 110.3° | 109.4° |
| C3 | C2 | H22 | 110.3° | 109.5° |
| C4 | C5 | C11 | 109.2° | 109.6° |
| C5 | C4 | C3 | 110.8° | 109.3° |
| C5 | C4 | H1 | 109.1° | 109.5° |
| C5 | C4 | H2 | 109.1° | 109.5° |
| C4 | C5 | H3 | 109.2° | 109.6° |
| C5 | C11 | C12 | 105.0° | 109.5° |
| C11 | C5 | H3 | 109.4° | 109.6° |
| C5 | C11 | H4 | 110.6° | 109.5° |
| C5 | C11 | H5 | 110.6° | 109.4° |
| C3 | C4 | H1 | 109.1° | 109.5° |
| C3 | C4 | H2 | 109.1° | 109.5° |
| C4 | C3 | H17 | 109.3° | 109.5° |
| C4 | C3 | H18 | 109.3° | 109.5° |
| C11 | C12 | O3 | 104.3° | 109.5° |
| C12 | C11 | H4 | 110.6° | 109.5° |
| C12 | C11 | H5 | 110.6° | 109.5° |
| C11 | C12 | H15 | 110.8° | 109.5° |
| C11 | C12 | H16 | 110.7° | 109.5° |
| O3 | C12 | H15 | 110.7° | 109.5° |
| O3 | C12 | H16 | 110.8° | 109.5° |
| C12 | O3 | H23 | 109.5° | 114.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H11 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.4° | 109.5° |
| H12 | C10 | H13 | 109.4° | 109.5° |
| H12 | C10 | H14 | 109.4° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.4° |
| H15 | C12 | H16 | 109.4° | 109.4° |
| H17 | C3 | H18 | 109.5° | 109.5° |
| H19 | C1 | H20 | 109.5° | 109.7° |
| H21 | C2 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H7 | 120.4° | 120.0° |
| C9 | C8 | C7 | H8 | 120.3° | 120.0° |
| C9 | C8 | C7 | C10 | 69.1° | 175.0° |
| C9 | C8 | C7 | O2 | 165.4° | 65.0° |
| C9 | C8 | C7 | H6 | 48.7° | 55.0° |
| C9 | C8 | H7 | H8 | 118.9° | 120.0° |
| C8 | C9 | H9 | H10 | 120.0° | 120.0° |
| C8 | C9 | H9 | H11 | 120.0° | 120.0° |
| C8 | C9 | H10 | H11 | 120.0° | 119.9° |
| C8 | C7 | C10 | O2 | 122.5° | 120.0° |
| C8 | C7 | C10 | H6 | 117.8° | 120.0° |
| C8 | C7 | O2 | H6 | 116.1° | 119.9° |
| C8 | C7 | O2 | C6 | 107.9° | 150.0° |
| C7 | C8 | H7 | H8 | 118.9° | 119.9° |
| C7 | C8 | C9 | H9 | 180.0° | 60.0° |
| C7 | C8 | C9 | H10 | 60.0° | 60.0° |
| C7 | C8 | C9 | H11 | 60.0° | 180.0° |
| C8 | C7 | C10 | H12 | 180.0° | 180.0° |
| C8 | C7 | C10 | H13 | 60.0° | 60.0° |
| C8 | C7 | C10 | H14 | 60.0° | 60.0° |
| C10 | C7 | O2 | H6 | 119.0° | 120.0° |
| C10 | C7 | O2 | C6 | 17.0° | 90.0° |
| C10 | C7 | C8 | H7 | 51.3° | 65.0° |
| C10 | C7 | C8 | H8 | 170.6° | 55.0° |
| C7 | C10 | H12 | H13 | 120.0° | 120.0° |
| C7 | C10 | H12 | H14 | 120.0° | 120.0° |
| C7 | C10 | H13 | H14 | 120.0° | 120.0° |
| C7 | O2 | C6 | O1 | 36.5° | 0.1° |
| C7 | O2 | C6 | N1 | 147.6° | 180.0° |
| O2 | C7 | C8 | H7 | 74.2° | 55.1° |
| O2 | C7 | C8 | H8 | 45.1° | 175.0° |
| O2 | C7 | C10 | H12 | 57.5° | 60.0° |
| O2 | C7 | C10 | H13 | 177.5° | 180.0° |
| O2 | C7 | C10 | H14 | 62.5° | 60.0° |
| O2 | C6 | O1 | N1 | 175.8° | 179.9° |
| O2 | C6 | N1 | C1 | 2.2° | 5.2° |
| O2 | C6 | N1 | C5 | 174.7° | 174.7° |
| C6 | O2 | C7 | H6 | 136.0° | 30.1° |
| O1 | C6 | N1 | C1 | 178.2° | 174.7° |
| O1 | C6 | N1 | C5 | 1.3° | 5.3° |
| C6 | N1 | C1 | C5 | 177.1° | 179.9° |
| C6 | N1 | C1 | C2 | 116.6° | 126.4° |
| C6 | N1 | C5 | C4 | 122.5° | 126.4° |
| C6 | N1 | C5 | C11 | 117.9° | 6.7° |
| C6 | N1 | C5 | H3 | 4.4° | 113.7° |
| C6 | N1 | C1 | H19 | 3.5° | 113.8° |
| C6 | N1 | C1 | H20 | 123.2° | 6.6° |
| N1 | C1 | C2 | H19 | 120.1° | 119.8° |
| N1 | C1 | C2 | H20 | 120.1° | 119.8° |
| N1 | C1 | C2 | C3 | 59.9° | 54.6° |
| C1 | N1 | C5 | C4 | 54.5° | 53.7° |
| C1 | N1 | C5 | C11 | 65.0° | 173.4° |
| C1 | N1 | C5 | H3 | 172.7° | 66.2° |
| N1 | C1 | H19 | H20 | 119.6° | 120.4° |
| N1 | C1 | C2 | H21 | 59.5° | 65.3° |
| N1 | C1 | C2 | H22 | 179.3° | 174.6° |
| C2 | C1 | N1 | C5 | 60.5° | 53.6° |
| C1 | C2 | C3 | H21 | 119.5° | 120.0° |
| C1 | C2 | C3 | H22 | 119.4° | 120.0° |
| C1 | C2 | C3 | C4 | 62.3° | 61.3° |
| C1 | C2 | C3 | H17 | 177.6° | 178.7° |
| C1 | C2 | C3 | H18 | 57.8° | 58.7° |
| C2 | C1 | H19 | H20 | 119.6° | 120.3° |
| C1 | C2 | H21 | H22 | 121.6° | 120.1° |
| N1 | C5 | C4 | C11 | 121.9° | 119.8° |
| N1 | C5 | C4 | H3 | 118.6° | 119.9° |
| N1 | C5 | C11 | H3 | 122.6° | 120.4° |
| N1 | C5 | C4 | C3 | 53.9° | 54.7° |
| N1 | C5 | C11 | C12 | 120.4° | 179.4° |
| N1 | C5 | C4 | H1 | 174.1° | 65.3° |
| N1 | C5 | C4 | H2 | 66.4° | 174.7° |
| N1 | C5 | C11 | H4 | 120.3° | 60.6° |
| N1 | C5 | C11 | H5 | 1.1° | 59.4° |
| C5 | N1 | C1 | H19 | 179.4° | 66.1° |
| C5 | N1 | C1 | H20 | 59.6° | 173.4° |
| C2 | C3 | C4 | C5 | 61.3° | 61.3° |
| C2 | C3 | C4 | H17 | 120.1° | 120.0° |
| C2 | C3 | C4 | H18 | 120.1° | 119.9° |
| C2 | C3 | C4 | H1 | 178.5° | 58.6° |
| C2 | C3 | C4 | H2 | 58.9° | 178.7° |
| C2 | C3 | H17 | H18 | 119.7° | 119.9° |
| C3 | C2 | C1 | H19 | 180.0° | 65.2° |
| C3 | C2 | C1 | H20 | 60.3° | 174.4° |
| C3 | C2 | H21 | H22 | 121.6° | 120.0° |
| C4 | C5 | C11 | H3 | 119.5° | 120.3° |
| C5 | C4 | C3 | H1 | 120.2° | 119.9° |
| C5 | C4 | C3 | H2 | 120.2° | 120.0° |
| C4 | C5 | C11 | C12 | 121.6° | 61.4° |
| C5 | C4 | H1 | H2 | 119.4° | 120.1° |
| C4 | C5 | C11 | H4 | 2.4° | 58.7° |
| C4 | C5 | C11 | H5 | 119.1° | 178.7° |
| C5 | C4 | C3 | H17 | 178.6° | 178.6° |
| C5 | C4 | C3 | H18 | 58.8° | 58.6° |
| C11 | C5 | C4 | C3 | 68.0° | 174.4° |
| C5 | C11 | C12 | H4 | 119.3° | 120.0° |
| C5 | C11 | C12 | H5 | 119.3° | 120.0° |
| C5 | C11 | C12 | O3 | 173.1° | 174.8° |
| C11 | C5 | C4 | H1 | 52.2° | 54.5° |
| C11 | C5 | C4 | H2 | 171.8° | 65.6° |
| C5 | C11 | H4 | H5 | 122.1° | 120.0° |
| C5 | C11 | C12 | H15 | 67.7° | 54.7° |
| C5 | C11 | C12 | H16 | 53.9° | 65.3° |
| C3 | C4 | H1 | H2 | 119.4° | 120.1° |
| C3 | C4 | C5 | H3 | 172.4° | 65.3° |
| C4 | C3 | H17 | H18 | 119.7° | 120.0° |
| C4 | C3 | C2 | H21 | 57.2° | 58.7° |
| C4 | C3 | C2 | H22 | 178.3° | 178.7° |
| C11 | C12 | O3 | H15 | 119.2° | 120.0° |
| C11 | C12 | O3 | H16 | 119.2° | 120.0° |
| C12 | C11 | C5 | H3 | 2.2° | 59.0° |
| C12 | C11 | H4 | H5 | 122.1° | 120.0° |
| C11 | C12 | H15 | H16 | 122.4° | 120.0° |
| C11 | C12 | O3 | H23 | 180.0° | 180.0° |
| O3 | C12 | C11 | H4 | 53.8° | 65.2° |
| O3 | C12 | C11 | H5 | 67.6° | 54.8° |
| O3 | C12 | H15 | H16 | 122.4° | 120.0° |
| H1 | C4 | C5 | H3 | 67.4° | 174.8° |
| H1 | C4 | C3 | H17 | 58.4° | 61.5° |
| H1 | C4 | C3 | H18 | 61.4° | 178.5° |
| H2 | C4 | C5 | H3 | 52.2° | 54.7° |
| H2 | C4 | C3 | H17 | 61.2° | 58.6° |
| H2 | C4 | C3 | H18 | 179.0° | 61.4° |
| H3 | C5 | C11 | H4 | 117.1° | 179.0° |
| H3 | C5 | C11 | H5 | 121.5° | 61.0° |
| H4 | C11 | C12 | H15 | 173.0° | 174.7° |
| H4 | C11 | C12 | H16 | 65.4° | 54.8° |
| H5 | C11 | C12 | H15 | 51.5° | 65.2° |
| H5 | C11 | C12 | H16 | 173.2° | 174.8° |
| H6 | C7 | C8 | H7 | 169.0° | 175.0° |
| H6 | C7 | C8 | H8 | 71.7° | 65.1° |
| H6 | C7 | C10 | H12 | 62.1° | 60.0° |
| H6 | C7 | C10 | H13 | 57.8° | 60.0° |
| H6 | C7 | C10 | H14 | 177.8° | 180.0° |
| H7 | C8 | C9 | H9 | 59.7° | 179.9° |
| H7 | C8 | C9 | H10 | 60.4° | 60.0° |
| H7 | C8 | C9 | H11 | 179.7° | 60.0° |
| H8 | C8 | C9 | H9 | 59.6° | 59.9° |
| H8 | C8 | C9 | H10 | 179.7° | 180.0° |
| H8 | C8 | C9 | H11 | 60.4° | 60.0° |
| H9 | C9 | H10 | H11 | 120.0° | 120.0° |
| H12 | C10 | H13 | H14 | 120.0° | 120.0° |
| H15 | C12 | O3 | H23 | 60.8° | 60.0° |
| H16 | C12 | O3 | H23 | 60.9° | 60.0° |
| H17 | C3 | C2 | H21 | 62.9° | 61.4° |
| H17 | C3 | C2 | H22 | 58.2° | 58.7° |
| H18 | C3 | C2 | H21 | 177.3° | 178.6° |
| H18 | C3 | C2 | H22 | 61.6° | 61.3° |
| H19 | C1 | C2 | H21 | 60.6° | 174.9° |
| H19 | C1 | C2 | H22 | 60.6° | 54.8° |
| H20 | C1 | C2 | H21 | 179.7° | 54.5° |
| H20 | C1 | C2 | H22 | 59.2° | 65.6° |
