6B8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C05 | doub | 1.21Å | 1.26Å | |
| OXT | C05 | sing | 1.35Å | 1.26Å | |
| C05 | C04 | sing | 1.48Å | 1.51Å | |
| C18 | S17 | sing | 1.81Å | 1.81Å | |
| C04 | C09 | sing | 1.51Å | 1.49Å | |
| C04 | N1 | doub | 1.27Å | 1.29Å | |
| S17 | C09 | sing | 1.81Å | 1.83Å | |
| C09 | C10 | sing | 1.55Å | 1.52Å | |
| N1 | C12 | sing | 1.47Å | 1.48Å | |
| C10 | C12 | sing | 1.55Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| O01 | C02 | doub | 1.21Å | 1.22Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C02 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C14 | O16 | sing | 1.43Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| OXT | H1 | sing | 0.97Å | 0.95Å | |
| C09 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C02 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| O16 | H17 | sing | 0.97Å | 0.95Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C05 | OXT | 127.9° | 120.0° |
| O | C05 | C04 | 117.1° | 120.0° |
| OXT | C05 | C04 | 114.9° | 119.9° |
| C05 | OXT | H1 | 109.5° | 117.0° |
| C05 | C04 | C09 | 121.8° | 124.4° |
| C05 | C04 | N1 | 119.0° | 124.4° |
| C18 | S17 | C09 | 99.3° | 103.0° |
| S17 | C18 | H4 | 109.5° | 109.5° |
| S17 | C18 | H5 | 109.5° | 109.5° |
| S17 | C18 | H6 | 109.4° | 109.5° |
| C09 | C04 | N1 | 117.1° | 111.2° |
| C04 | C09 | S17 | 108.5° | 110.6° |
| C04 | C09 | C10 | 99.3° | 103.8° |
| C04 | C09 | H3 | 112.7° | 110.6° |
| C04 | N1 | C12 | 107.3° | 112.6° |
| S17 | C09 | C10 | 115.5° | 110.6° |
| S17 | C09 | H3 | 108.3° | 110.6° |
| C09 | C10 | C12 | 107.6° | 100.8° |
| C09 | C10 | C11 | 111.9° | 111.2° |
| C10 | C09 | H3 | 112.3° | 110.5° |
| C09 | C10 | H7 | 105.9° | 111.2° |
| N1 | C12 | C10 | 102.9° | 105.1° |
| N1 | C12 | C13 | 105.5° | 110.5° |
| N1 | C12 | H11 | 108.5° | 110.2° |
| C12 | C10 | C11 | 119.0° | 111.1° |
| C10 | C12 | C13 | 124.0° | 110.3° |
| C12 | C10 | H7 | 105.6° | 111.1° |
| C10 | C12 | H11 | 107.6° | 110.3° |
| C11 | C10 | H7 | 106.0° | 111.0° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| O01 | C02 | C13 | 122.9° | 120.0° |
| O01 | C02 | H15 | 118.6° | 120.0° |
| C12 | C13 | C02 | 108.9° | 109.5° |
| C12 | C13 | C14 | 122.4° | 109.5° |
| C13 | C12 | H11 | 107.5° | 110.3° |
| C12 | C13 | H14 | 105.5° | 109.5° |
| C02 | C13 | C14 | 107.4° | 109.5° |
| C02 | C13 | H14 | 105.8° | 109.5° |
| C13 | C02 | H15 | 118.5° | 120.0° |
| C13 | C14 | O16 | 106.6° | 109.5° |
| C13 | C14 | C15 | 118.3° | 109.5° |
| C14 | C13 | H14 | 105.6° | 109.5° |
| C13 | C14 | H16 | 106.7° | 109.4° |
| O16 | C14 | C15 | 110.0° | 109.5° |
| O16 | C14 | H16 | 108.0° | 109.5° |
| C14 | O16 | H17 | 109.5° | 114.0° |
| C15 | C14 | H16 | 106.9° | 109.5° |
| C14 | C15 | H18 | 109.5° | 109.5° |
| C14 | C15 | H19 | 109.5° | 109.5° |
| C14 | C15 | H20 | 109.5° | 109.5° |
| H4 | C18 | H5 | 109.5° | 109.5° |
| H4 | C18 | H6 | 109.4° | 109.5° |
| H5 | C18 | H6 | 109.5° | 109.4° |
| H8 | C11 | H9 | 109.4° | 109.5° |
| H8 | C11 | H10 | 109.5° | 109.4° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.4° | 109.5° |
| H18 | C15 | H20 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C05 | OXT | C04 | 179.7° | 180.0° |
| O | C05 | C04 | C09 | 18.4° | 5.0° |
| O | C05 | C04 | N1 | 178.6° | 174.6° |
| O | C05 | OXT | H1 | 0.0° | 0.0° |
| OXT | C05 | C04 | C09 | 161.4° | 174.9° |
| OXT | C05 | C04 | N1 | 1.7° | 5.4° |
| C05 | C04 | C09 | N1 | 163.4° | 179.7° |
| C05 | C04 | C09 | S17 | 63.4° | 45.5° |
| C05 | C04 | C09 | C10 | 175.6° | 164.1° |
| C05 | C04 | N1 | C12 | 172.2° | 180.0° |
| C04 | C05 | OXT | H1 | 179.8° | 180.0° |
| C05 | C04 | C09 | H3 | 56.5° | 77.3° |
| C18 | S17 | C09 | C04 | 115.4° | 174.4° |
| C18 | S17 | C09 | C10 | 134.1° | 71.2° |
| C18 | S17 | C09 | H3 | 7.2° | 51.5° |
| S17 | C18 | H4 | H5 | 120.0° | 120.0° |
| S17 | C18 | H4 | H6 | 120.0° | 120.0° |
| S17 | C18 | H5 | H6 | 120.0° | 119.9° |
| C04 | C09 | S17 | C10 | 110.5° | 114.4° |
| C04 | C09 | S17 | H3 | 122.7° | 122.8° |
| C04 | C09 | C10 | H3 | 119.4° | 118.6° |
| C09 | C04 | N1 | C12 | 23.9° | 0.3° |
| C04 | C09 | C10 | C12 | 4.3° | 23.5° |
| C04 | C09 | C10 | C11 | 136.7° | 94.3° |
| C04 | C09 | C10 | H7 | 108.2° | 141.4° |
| N1 | C04 | C09 | S17 | 133.2° | 134.8° |
| N1 | C04 | C09 | C10 | 12.2° | 16.2° |
| C04 | N1 | C12 | C10 | 23.7° | 15.8° |
| C04 | N1 | C12 | C13 | 107.5° | 134.8° |
| N1 | C04 | C09 | H3 | 106.9° | 102.4° |
| C04 | N1 | C12 | H11 | 137.5° | 103.0° |
| S17 | C09 | C10 | H3 | 124.9° | 122.8° |
| S17 | C09 | C10 | C12 | 111.5° | 142.1° |
| S17 | C09 | C10 | C11 | 21.0° | 24.3° |
| C09 | S17 | C18 | H4 | 180.0° | 55.1° |
| C09 | S17 | C18 | H5 | 60.0° | 65.0° |
| C09 | S17 | C18 | H6 | 60.0° | 175.1° |
| S17 | C09 | C10 | H7 | 136.0° | 100.0° |
| C09 | C10 | C12 | N1 | 16.5° | 23.8° |
| C09 | C10 | C12 | C11 | 128.5° | 117.9° |
| C09 | C10 | C12 | H7 | 112.7° | 117.9° |
| C09 | C10 | C11 | H7 | 114.9° | 124.3° |
| C09 | C10 | C12 | C13 | 102.6° | 142.8° |
| C09 | C10 | C11 | H8 | 180.0° | 66.2° |
| C09 | C10 | C11 | H9 | 60.0° | 173.7° |
| C09 | C10 | C11 | H10 | 60.0° | 53.7° |
| C09 | C10 | C12 | H11 | 131.0° | 95.0° |
| N1 | C12 | C10 | C13 | 119.1° | 119.1° |
| N1 | C12 | C10 | H11 | 114.5° | 118.8° |
| N1 | C12 | C10 | C11 | 145.0° | 94.1° |
| N1 | C12 | C13 | H11 | 115.7° | 122.1° |
| N1 | C12 | C13 | C02 | 38.8° | 48.2° |
| N1 | C12 | C13 | C14 | 165.2° | 71.8° |
| N1 | C12 | C10 | H7 | 96.2° | 141.7° |
| N1 | C12 | C13 | H14 | 74.3° | 168.2° |
| C12 | C10 | C11 | H7 | 118.5° | 124.3° |
| C10 | C12 | C13 | H11 | 126.5° | 122.1° |
| C10 | C12 | C13 | C02 | 156.7° | 67.6° |
| C10 | C12 | C13 | C14 | 77.0° | 172.4° |
| C12 | C10 | C09 | H3 | 123.7° | 95.0° |
| C12 | C10 | C11 | H8 | 53.4° | 177.6° |
| C12 | C10 | C11 | H9 | 66.5° | 62.3° |
| C12 | C10 | C11 | H10 | 173.5° | 57.7° |
| C10 | C12 | C13 | H14 | 43.5° | 52.4° |
| C11 | C10 | C12 | C13 | 26.0° | 25.0° |
| C11 | C10 | C09 | H3 | 103.9° | 147.1° |
| C10 | C11 | H8 | H9 | 120.0° | 120.1° |
| C10 | C11 | H8 | H10 | 120.0° | 120.0° |
| C10 | C11 | H9 | H10 | 120.0° | 120.0° |
| C11 | C10 | C12 | H11 | 100.5° | 147.1° |
| O01 | C02 | C13 | C12 | 98.0° | 120.0° |
| O01 | C02 | C13 | H15 | 180.0° | 180.0° |
| O01 | C02 | C13 | C14 | 127.5° | 120.0° |
| O01 | C02 | C13 | H14 | 15.0° | 0.0° |
| C12 | C13 | C02 | C14 | 134.5° | 120.0° |
| C12 | C13 | C02 | H14 | 113.0° | 120.0° |
| C12 | C13 | C14 | H14 | 120.4° | 120.0° |
| C12 | C13 | C14 | O16 | 146.0° | 60.0° |
| C12 | C13 | C14 | C15 | 21.5° | 180.0° |
| C13 | C12 | C10 | H7 | 144.7° | 99.2° |
| C12 | C13 | C02 | H15 | 82.0° | 60.0° |
| C12 | C13 | C14 | H16 | 98.8° | 60.0° |
| C02 | C13 | C14 | H14 | 112.6° | 120.0° |
| C02 | C13 | C14 | O16 | 19.0° | 180.0° |
| C02 | C13 | C14 | C15 | 105.4° | 60.0° |
| C02 | C13 | C12 | H11 | 76.8° | 170.3° |
| C02 | C13 | C14 | H16 | 134.2° | 60.0° |
| C13 | C14 | O16 | C15 | 129.4° | 120.0° |
| C13 | C14 | O16 | H16 | 114.3° | 120.0° |
| C13 | C14 | C15 | H16 | 120.3° | 119.9° |
| C14 | C13 | C12 | H11 | 49.5° | 50.3° |
| C14 | C13 | C02 | H15 | 52.5° | 60.0° |
| C13 | C14 | O16 | H17 | 180.0° | 60.0° |
| C13 | C14 | C15 | H18 | 180.0° | 60.0° |
| C13 | C14 | C15 | H19 | 60.0° | 180.0° |
| C13 | C14 | C15 | H20 | 60.0° | 60.0° |
| O16 | C14 | C15 | H16 | 117.0° | 120.1° |
| O16 | C14 | C13 | H14 | 93.6° | 60.0° |
| O16 | C14 | C15 | H18 | 57.3° | 60.0° |
| O16 | C14 | C15 | H19 | 177.3° | 60.0° |
| O16 | C14 | C15 | H20 | 62.8° | 180.0° |
| C15 | C14 | C13 | H14 | 142.0° | 60.0° |
| C15 | C14 | O16 | H17 | 50.6° | 60.0° |
| C14 | C15 | H18 | H19 | 120.0° | 120.0° |
| C14 | C15 | H18 | H20 | 120.0° | 120.0° |
| C14 | C15 | H19 | H20 | 120.0° | 120.0° |
| H3 | C09 | C10 | H7 | 11.1° | 22.9° |
| H4 | C18 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | C11 | H8 | 65.1° | 58.1° |
| H7 | C10 | C11 | H9 | 175.0° | 62.0° |
| H7 | C10 | C11 | H10 | 54.9° | 178.1° |
| H7 | C10 | C12 | H11 | 18.2° | 22.9° |
| H8 | C11 | H9 | H10 | 120.0° | 120.0° |
| H11 | C12 | C13 | H14 | 170.0° | 69.7° |
| H14 | C13 | C02 | H15 | 165.0° | 180.0° |
| H14 | C13 | C14 | H16 | 21.6° | 180.0° |
| H16 | C14 | O16 | H17 | 65.7° | 180.0° |
| H16 | C14 | C15 | H18 | 59.7° | 179.9° |
| H16 | C14 | C15 | H19 | 60.3° | 60.0° |
| H16 | C14 | C15 | H20 | 179.8° | 59.9° |
| H18 | C15 | H19 | H20 | 120.0° | 120.0° |
