KXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C08 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C08 | C03 | doub | 1.38Å | 1.36Å | Aromatic |
| C03 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C09 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.48Å | 1.46Å | |
| C05 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C07 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C06 | sing | 1.51Å | 1.50Å | |
| C06 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C07 | sing | 1.51Å | 1.52Å | |
| C07 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| CL1 | C08 | sing | 1.74Å | 1.70Å | |
| C09 | CL2 | sing | 1.74Å | 1.72Å | |
| C10 | C12 | sing | 1.48Å | 1.49Å | |
| C10 | N19 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | N19 | sing | 1.32Å | 1.38Å | Aromatic |
| C11 | C14 | sing | 1.51Å | 1.49Å | |
| N20 | C12 | sing | 1.34Å | 1.42Å | |
| C12 | O22 | doub | 1.21Å | 1.23Å | |
| C13 | N20 | sing | 1.47Å | 1.46Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | O23 | sing | 1.43Å | 1.41Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| N21 | C16 | sing | 1.47Å | 1.43Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.53Å | 1.58Å | |
| N20 | C17 | sing | 1.46Å | 1.47Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| O23 | C18 | sing | 1.43Å | 1.43Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| N21 | HN21 | sing | 1.01Å | 1.00Å | |
| N21 | HN2A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C04 | 119.4° | 119.9° |
| C02 | C01 | H01 | 120.3° | 120.1° |
| C01 | C02 | C08 | 119.2° | 120.1° |
| C01 | C02 | H02 | 120.4° | 119.9° |
| C04 | C01 | H01 | 120.3° | 120.0° |
| C01 | C04 | C09 | 119.4° | 119.7° |
| C01 | C04 | C05 | 119.6° | 120.2° |
| C08 | C02 | H02 | 120.4° | 119.9° |
| C02 | C08 | C03 | 123.4° | 120.2° |
| C02 | C08 | CL1 | 119.4° | 119.9° |
| C08 | C03 | C09 | 116.8° | 120.1° |
| C08 | C03 | H03 | 121.6° | 119.9° |
| C03 | C08 | CL1 | 117.3° | 119.9° |
| C09 | C03 | H03 | 121.6° | 120.0° |
| C03 | C09 | C04 | 121.9° | 119.9° |
| C03 | C09 | CL2 | 117.1° | 120.1° |
| C09 | C04 | C05 | 121.1° | 120.1° |
| C04 | C09 | CL2 | 121.0° | 120.0° |
| C04 | C05 | C06 | 119.1° | 121.0° |
| C04 | C05 | C07 | 123.2° | 121.0° |
| C06 | C05 | C07 | 117.7° | 118.0° |
| C05 | C06 | C13 | 130.7° | 133.5° |
| C05 | C06 | C10 | 119.0° | 119.7° |
| C05 | C07 | C16 | 120.6° | 120.5° |
| C05 | C07 | C11 | 119.2° | 119.0° |
| C13 | C06 | C10 | 110.3° | 106.7° |
| C06 | C13 | N20 | 102.0° | 106.2° |
| C06 | C13 | H13 | 112.0° | 110.1° |
| C06 | C13 | H13A | 112.0° | 110.1° |
| C06 | C10 | C12 | 108.8° | 108.1° |
| C06 | C10 | N19 | 125.7° | 120.0° |
| C16 | C07 | C11 | 120.2° | 120.5° |
| C07 | C16 | N21 | 109.5° | 109.5° |
| C07 | C16 | H16 | 109.4° | 109.5° |
| C07 | C16 | H16A | 109.5° | 109.5° |
| C07 | C11 | N19 | 123.8° | 121.3° |
| C07 | C11 | C14 | 123.0° | 119.4° |
| C12 | C10 | N19 | 125.5° | 132.0° |
| C10 | C12 | N20 | 104.5° | 110.3° |
| C10 | C12 | O22 | 129.7° | 124.8° |
| C10 | N19 | C11 | 114.6° | 122.0° |
| N19 | C11 | C14 | 113.1° | 119.3° |
| C11 | C14 | H14 | 109.5° | 109.5° |
| C11 | C14 | H14A | 109.5° | 109.4° |
| C11 | C14 | H14B | 109.5° | 109.5° |
| N20 | C12 | O22 | 125.8° | 124.9° |
| C12 | N20 | C13 | 113.7° | 108.7° |
| C12 | N20 | C17 | 123.0° | 125.6° |
| N20 | C13 | H13 | 112.0° | 110.1° |
| N20 | C13 | H13A | 112.0° | 110.1° |
| C13 | N20 | C17 | 123.3° | 125.7° |
| H13 | C13 | H13A | 106.8° | 110.2° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.4° | 109.5° |
| H14A | C14 | H14B | 109.4° | 109.4° |
| O23 | C15 | H15 | 109.5° | 109.5° |
| O23 | C15 | H15A | 109.5° | 109.4° |
| O23 | C15 | H15B | 109.4° | 109.5° |
| C15 | O23 | C18 | 112.2° | 114.0° |
| H15 | C15 | H15A | 109.4° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.4° |
| N21 | C16 | H16 | 109.4° | 109.5° |
| N21 | C16 | H16A | 109.4° | 109.4° |
| C16 | N21 | HN21 | 109.5° | 111.0° |
| C16 | N21 | HN2A | 109.5° | 111.0° |
| H16 | C16 | H16A | 109.5° | 109.4° |
| C18 | C17 | N20 | 113.4° | 109.5° |
| C18 | C17 | H17 | 108.2° | 109.4° |
| C18 | C17 | H17A | 108.2° | 109.5° |
| C17 | C18 | O23 | 106.8° | 109.4° |
| C17 | C18 | H18 | 110.4° | 109.4° |
| C17 | C18 | H18A | 110.4° | 109.5° |
| N20 | C17 | H17 | 108.2° | 109.5° |
| N20 | C17 | H17A | 108.2° | 109.5° |
| H17 | C17 | H17A | 110.7° | 109.5° |
| O23 | C18 | H18 | 110.4° | 109.5° |
| O23 | C18 | H18A | 110.4° | 109.5° |
| H18 | C18 | H18A | 108.5° | 109.5° |
| HN21 | N21 | HN2A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C04 | H01 | 180.0° | 179.8° |
| C01 | C02 | C08 | H02 | 180.0° | 180.0° |
| C01 | C02 | C08 | C03 | 0.4° | 0.1° |
| C02 | C01 | C04 | C09 | 0.7° | 0.3° |
| C02 | C01 | C04 | C05 | 179.5° | 179.8° |
| C01 | C02 | C08 | CL1 | 179.7° | 180.0° |
| C04 | C01 | C02 | C08 | 0.6° | 0.0° |
| C04 | C01 | C02 | H02 | 179.4° | 180.0° |
| C01 | C04 | C09 | C03 | 0.6° | 0.5° |
| C01 | C04 | C09 | C05 | 178.8° | 180.0° |
| C01 | C04 | C05 | C06 | 101.2° | 90.0° |
| C01 | C04 | C05 | C07 | 79.9° | 90.3° |
| C01 | C04 | C09 | CL2 | 179.3° | 180.0° |
| H01 | C01 | C02 | C08 | 179.4° | 179.7° |
| H01 | C01 | C02 | H02 | 0.6° | 0.3° |
| H01 | C01 | C04 | C09 | 179.3° | 180.0° |
| H01 | C01 | C04 | C05 | 0.5° | 0.0° |
| C02 | C08 | C03 | CL1 | 179.4° | 180.0° |
| C02 | C08 | C03 | C09 | 0.3° | 0.2° |
| C02 | C08 | C03 | H03 | 179.8° | 179.7° |
| H02 | C02 | C08 | C03 | 179.6° | 179.9° |
| H02 | C02 | C08 | CL1 | 0.3° | 0.0° |
| C08 | C03 | C09 | H03 | 180.0° | 179.5° |
| C08 | C03 | C09 | C04 | 0.3° | 0.5° |
| C08 | C03 | C09 | CL2 | 179.6° | 180.0° |
| C03 | C09 | C04 | CL2 | 179.9° | 179.5° |
| C03 | C09 | C04 | C05 | 179.4° | 179.5° |
| C09 | C03 | C08 | CL1 | 179.6° | 179.8° |
| H03 | C03 | C09 | C04 | 179.7° | 180.0° |
| H03 | C03 | C08 | CL1 | 0.4° | 0.2° |
| H03 | C03 | C09 | CL2 | 0.4° | 0.5° |
| C09 | C04 | C05 | C06 | 77.6° | 89.9° |
| C09 | C04 | C05 | C07 | 101.4° | 89.7° |
| C04 | C05 | C06 | C07 | 179.0° | 179.7° |
| C04 | C05 | C06 | C13 | 0.7° | 0.0° |
| C04 | C05 | C06 | C10 | 179.4° | 180.0° |
| C04 | C05 | C07 | C16 | 1.3° | 0.0° |
| C04 | C05 | C07 | C11 | 178.8° | 180.0° |
| C05 | C04 | C09 | CL2 | 0.5° | 0.0° |
| C05 | C06 | C13 | C10 | 179.9° | 180.0° |
| C06 | C05 | C07 | C16 | 179.8° | 179.7° |
| C06 | C05 | C07 | C11 | 0.1° | 0.3° |
| C05 | C06 | C10 | C12 | 179.3° | 180.0° |
| C05 | C06 | C10 | N19 | 0.2° | 0.1° |
| C05 | C06 | C13 | N20 | 174.9° | 180.0° |
| C05 | C06 | C13 | H13 | 65.1° | 60.8° |
| C05 | C06 | C13 | H13A | 54.9° | 60.8° |
| C07 | C05 | C06 | C13 | 179.7° | 179.7° |
| C07 | C05 | C06 | C10 | 0.4° | 0.3° |
| C05 | C07 | C16 | C11 | 179.9° | 179.9° |
| C05 | C07 | C11 | N19 | 0.8° | 0.1° |
| C05 | C07 | C11 | C14 | 179.9° | 179.9° |
| C05 | C07 | C16 | N21 | 66.6° | 89.9° |
| C05 | C07 | C16 | H16 | 173.4° | 150.0° |
| C05 | C07 | C16 | H16A | 53.4° | 30.0° |
| C13 | C06 | C10 | C12 | 0.7° | 0.0° |
| C13 | C06 | C10 | N19 | 179.8° | 180.0° |
| C06 | C13 | N20 | C12 | 8.1° | 0.1° |
| C06 | C13 | N20 | H13 | 120.0° | 119.2° |
| C06 | C13 | N20 | H13A | 120.0° | 119.2° |
| C06 | C13 | H13 | H13A | 123.0° | 121.6° |
| C06 | C13 | N20 | C17 | 170.6° | 180.0° |
| C06 | C10 | C12 | N19 | 179.5° | 179.9° |
| C06 | C10 | N19 | C11 | 0.4° | 0.2° |
| C06 | C10 | C12 | N20 | 4.2° | 0.1° |
| C06 | C10 | C12 | O22 | 177.8° | 180.0° |
| C10 | C06 | C13 | N20 | 5.1° | 0.0° |
| C10 | C06 | C13 | H13 | 114.9° | 119.2° |
| C10 | C06 | C13 | H13A | 125.0° | 119.2° |
| C16 | C07 | C11 | N19 | 179.0° | 179.9° |
| C16 | C07 | C11 | C14 | 0.1° | 0.0° |
| C07 | C16 | N21 | H16 | 120.0° | 120.0° |
| C07 | C16 | N21 | H16A | 120.0° | 120.0° |
| C07 | C16 | H16 | H16A | 120.0° | 120.0° |
| C07 | C16 | N21 | HN21 | 180.0° | 180.0° |
| C07 | C16 | N21 | HN2A | 60.0° | 56.0° |
| C07 | C11 | N19 | C10 | 1.0° | 0.1° |
| C07 | C11 | N19 | C14 | 179.2° | 179.9° |
| C07 | C11 | C14 | H14 | 179.2° | 90.0° |
| C07 | C11 | C14 | H14A | 59.2° | 149.9° |
| C07 | C11 | C14 | H14B | 60.8° | 30.0° |
| C11 | C07 | C16 | N21 | 113.5° | 90.0° |
| C11 | C07 | C16 | H16 | 6.4° | 30.1° |
| C11 | C07 | C16 | H16A | 126.5° | 150.0° |
| C12 | C10 | N19 | C11 | 179.8° | 179.8° |
| C10 | C12 | N20 | O22 | 178.1° | 179.9° |
| C10 | C12 | N20 | C13 | 7.9° | 0.1° |
| C10 | C12 | N20 | C17 | 170.9° | 180.0° |
| C10 | N19 | C11 | C14 | 179.9° | 179.8° |
| N19 | C10 | C12 | N20 | 175.3° | 180.0° |
| N19 | C10 | C12 | O22 | 2.7° | 0.1° |
| N19 | C11 | C14 | H14 | 0.0° | 90.0° |
| N19 | C11 | C14 | H14A | 120.0° | 30.0° |
| N19 | C11 | C14 | H14B | 120.0° | 149.9° |
| C11 | C14 | H14 | H14A | 120.0° | 120.0° |
| C11 | C14 | H14 | H14B | 120.0° | 120.0° |
| C11 | C14 | H14A | H14B | 120.0° | 119.9° |
| C12 | N20 | C13 | C17 | 178.7° | 179.9° |
| C12 | N20 | C13 | H13 | 111.9° | 119.2° |
| C12 | N20 | C13 | H13A | 128.1° | 119.1° |
| C12 | N20 | C17 | C18 | 141.3° | 89.9° |
| C12 | N20 | C17 | H17 | 21.3° | 150.1° |
| C12 | N20 | C17 | H17A | 98.7° | 30.1° |
| O22 | C12 | N20 | C13 | 174.0° | 180.0° |
| O22 | C12 | N20 | C17 | 7.2° | 0.1° |
| N20 | C13 | H13 | H13A | 123.0° | 121.6° |
| C13 | N20 | C17 | C18 | 40.1° | 89.9° |
| C13 | N20 | C17 | H17 | 160.1° | 30.0° |
| C13 | N20 | C17 | H17A | 79.9° | 150.0° |
| H13 | C13 | N20 | C17 | 69.4° | 60.9° |
| H13A | C13 | N20 | C17 | 50.6° | 60.8° |
| H14 | C14 | H14A | H14B | 120.0° | 120.1° |
| O23 | C15 | H15 | H15A | 120.0° | 120.0° |
| O23 | C15 | H15 | H15B | 120.0° | 120.1° |
| O23 | C15 | H15A | H15B | 120.0° | 119.9° |
| C15 | O23 | C18 | C17 | 122.7° | 180.0° |
| C15 | O23 | C18 | H18 | 117.2° | 60.1° |
| C15 | O23 | C18 | H18A | 2.7° | 60.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.1° |
| H15 | C15 | O23 | C18 | 180.0° | 180.0° |
| H15A | C15 | O23 | C18 | 60.0° | 60.0° |
| H15B | C15 | O23 | C18 | 60.0° | 59.9° |
| N21 | C16 | H16 | H16A | 120.0° | 120.0° |
| C16 | N21 | HN21 | HN2A | 120.0° | 124.0° |
| H16 | C16 | N21 | HN21 | 60.0° | 59.9° |
| H16 | C16 | N21 | HN2A | 180.0° | 176.1° |
| H16A | C16 | N21 | HN21 | 60.0° | 60.0° |
| H16A | C16 | N21 | HN2A | 60.0° | 63.9° |
| C18 | C17 | N20 | H17 | 120.0° | 120.0° |
| C18 | C17 | N20 | H17A | 120.0° | 120.0° |
| C18 | C17 | H17 | H17A | 118.4° | 120.0° |
| C17 | C18 | O23 | H18 | 120.0° | 120.0° |
| C17 | C18 | O23 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18A | 121.1° | 120.0° |
| N20 | C17 | H17 | H17A | 118.4° | 120.0° |
| N20 | C17 | C18 | O23 | 56.1° | 65.0° |
| N20 | C17 | C18 | H18 | 63.9° | 175.0° |
| N20 | C17 | C18 | H18A | 176.2° | 55.0° |
| H17 | C17 | C18 | O23 | 63.8° | 175.0° |
| H17 | C17 | C18 | H18 | 176.2° | 55.0° |
| H17 | C17 | C18 | H18A | 56.2° | 65.0° |
| H17A | C17 | C18 | O23 | 176.2° | 55.0° |
| H17A | C17 | C18 | H18 | 56.1° | 65.0° |
| H17A | C17 | C18 | H18A | 63.8° | 175.0° |
| O23 | C18 | H18 | H18A | 121.1° | 120.1° |
