KRB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C3 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C5 | C7 | doub | 1.37Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C7 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C9 | C15 | sing | 1.46Å | 1.46Å | Aromatic |
| C10 | N11 | sing | 1.38Å | 1.38Å | Aromatic |
| N11 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| N11 | H11 | sing | 0.97Å | 1.02Å | |
| C13 | C15 | doub | 1.34Å | 1.35Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | C19 | sing | 1.51Å | 1.54Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C19 | O21 | doub | 1.21Å | 1.42Å | |
| C19 | C23 | sing | 1.49Å | 1.55Å | |
| C23 | O24 | doub | 1.21Å | 1.23Å | |
| C23 | C25 | sing | 1.51Å | 1.53Å | |
| C25 | C28 | sing | 1.51Å | 1.51Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| C28 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | C37 | sing | 1.38Å | 1.41Å | Aromatic |
| C29 | C31 | sing | 1.38Å | 1.41Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| C31 | C33 | doub | 1.38Å | 1.41Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.10Å | |
| C33 | C35 | sing | 1.38Å | 1.41Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.10Å | |
| C35 | C37 | doub | 1.38Å | 1.41Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.10Å | |
| C37 | H37 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C10 | 119.0° | 119.7° |
| C3 | C1 | H1 | 120.6° | 120.1° |
| C1 | C3 | C5 | 119.9° | 120.7° |
| C1 | C3 | H3 | 120.0° | 119.7° |
| C10 | C1 | H1 | 120.4° | 120.2° |
| C1 | C10 | C9 | 122.4° | 119.4° |
| C1 | C10 | N11 | 133.0° | 133.5° |
| C5 | C3 | H3 | 120.1° | 119.6° |
| C3 | C5 | C7 | 120.5° | 120.5° |
| C3 | C5 | H5 | 119.8° | 119.7° |
| C7 | C5 | H5 | 119.7° | 119.8° |
| C5 | C7 | C9 | 121.0° | 119.8° |
| C5 | C7 | H7 | 119.3° | 120.1° |
| C9 | C7 | H7 | 119.7° | 120.1° |
| C7 | C9 | C10 | 117.1° | 119.9° |
| C7 | C9 | C15 | 134.5° | 134.0° |
| C10 | C9 | C15 | 108.4° | 106.1° |
| C9 | C10 | N11 | 104.6° | 107.1° |
| C9 | C15 | C13 | 105.9° | 107.0° |
| C9 | C15 | C16 | 128.5° | 126.5° |
| C10 | N11 | C13 | 111.6° | 109.9° |
| C10 | N11 | H11 | 124.2° | 125.0° |
| C13 | N11 | H11 | 124.3° | 125.1° |
| N11 | C13 | C15 | 109.6° | 109.9° |
| N11 | C13 | H13 | 126.1° | 125.0° |
| C15 | C13 | H13 | 124.3° | 125.0° |
| C13 | C15 | C16 | 125.6° | 126.5° |
| C15 | C16 | C19 | 115.1° | 109.5° |
| C15 | C16 | H161 | 110.2° | 109.5° |
| C15 | C16 | H162 | 110.2° | 109.5° |
| C19 | C16 | H161 | 110.1° | 109.5° |
| C19 | C16 | H162 | 110.1° | 109.5° |
| C16 | C19 | O21 | 108.4° | 120.0° |
| C16 | C19 | C23 | 112.0° | 120.1° |
| H161 | C16 | H162 | 100.1° | 109.4° |
| O21 | C19 | C23 | 110.9° | 119.9° |
| C19 | C23 | O24 | 119.9° | 119.9° |
| C19 | C23 | C25 | 120.1° | 120.1° |
| O24 | C23 | C25 | 117.8° | 120.0° |
| C23 | C25 | C28 | 113.2° | 109.5° |
| C23 | C25 | H251 | 110.9° | 109.4° |
| C23 | C25 | H252 | 110.9° | 109.4° |
| C28 | C25 | H251 | 110.8° | 109.5° |
| C28 | C25 | H252 | 110.8° | 109.5° |
| C25 | C28 | C29 | 120.2° | 120.1° |
| C25 | C28 | C37 | 120.0° | 120.0° |
| H251 | C25 | H252 | 99.5° | 109.5° |
| C29 | C28 | C37 | 119.7° | 119.9° |
| C28 | C29 | C31 | 120.1° | 120.0° |
| C28 | C29 | H29 | 120.0° | 120.0° |
| C28 | C37 | C35 | 120.1° | 120.0° |
| C28 | C37 | H37 | 120.0° | 120.0° |
| C31 | C29 | H29 | 119.9° | 120.0° |
| C29 | C31 | C33 | 120.1° | 120.0° |
| C29 | C31 | H31 | 119.9° | 120.0° |
| C33 | C31 | H31 | 120.0° | 120.0° |
| C31 | C33 | C35 | 119.9° | 120.0° |
| C31 | C33 | H33 | 120.1° | 120.0° |
| C35 | C33 | H33 | 120.0° | 120.1° |
| C33 | C35 | C37 | 120.1° | 120.0° |
| C33 | C35 | H35 | 120.0° | 120.0° |
| C37 | C35 | H35 | 119.9° | 120.0° |
| C35 | C37 | H37 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C10 | H1 | 180.0° | 179.9° |
| C1 | C3 | C5 | H3 | 180.0° | 180.0° |
| C1 | C3 | C5 | C7 | 0.1° | 0.0° |
| C1 | C3 | C5 | H5 | 179.9° | 179.9° |
| C3 | C1 | C10 | C9 | 0.1° | 0.3° |
| C3 | C1 | C10 | N11 | 179.9° | 179.9° |
| C10 | C1 | C3 | C5 | 0.1° | 0.0° |
| C10 | C1 | C3 | H3 | 179.9° | 180.0° |
| C1 | C10 | C9 | C7 | 0.0° | 0.6° |
| C1 | C10 | C9 | N11 | 180.0° | 179.7° |
| C1 | C10 | C9 | C15 | 179.6° | 179.9° |
| C1 | C10 | N11 | C13 | 179.5° | 180.0° |
| C1 | C10 | N11 | H11 | 0.4° | 0.2° |
| H1 | C1 | C3 | C5 | 180.0° | 179.9° |
| H1 | C1 | C3 | H3 | 0.0° | 0.1° |
| H1 | C1 | C10 | C9 | 179.9° | 179.8° |
| H1 | C1 | C10 | N11 | 0.1° | 0.2° |
| C3 | C5 | C7 | H5 | 180.0° | 179.9° |
| C3 | C5 | C7 | C9 | 0.2° | 0.2° |
| C3 | C5 | C7 | H7 | 179.9° | 180.0° |
| H3 | C3 | C5 | C7 | 179.9° | 180.0° |
| H3 | C3 | C5 | H5 | 0.1° | 0.1° |
| C5 | C7 | C9 | H7 | 180.0° | 179.8° |
| C5 | C7 | C9 | C10 | 0.1° | 0.5° |
| C5 | C7 | C9 | C15 | 179.3° | 179.6° |
| H5 | C5 | C7 | C9 | 179.8° | 179.7° |
| H5 | C5 | C7 | H7 | 0.1° | 0.1° |
| C7 | C9 | C10 | C15 | 179.5° | 179.3° |
| C7 | C9 | C10 | N11 | 180.0° | 179.7° |
| C7 | C9 | C15 | C13 | 179.7° | 179.5° |
| C7 | C9 | C15 | C16 | 0.6° | 0.7° |
| H7 | C7 | C9 | C10 | 179.9° | 179.7° |
| H7 | C7 | C9 | C15 | 0.7° | 0.6° |
| C9 | C10 | N11 | C13 | 0.5° | 0.3° |
| C9 | C10 | N11 | H11 | 179.6° | 179.8° |
| C10 | C9 | C15 | C13 | 0.2° | 0.3° |
| C10 | C9 | C15 | C16 | 178.8° | 179.9° |
| C15 | C9 | C10 | N11 | 0.4° | 0.4° |
| C9 | C15 | C13 | N11 | 0.1° | 0.1° |
| C9 | C15 | C13 | C16 | 179.1° | 179.8° |
| C9 | C15 | C13 | H13 | 179.9° | 179.8° |
| C9 | C15 | C16 | C19 | 84.0° | 90.2° |
| C9 | C15 | C16 | H161 | 150.8° | 149.7° |
| C9 | C15 | C16 | H162 | 41.3° | 29.8° |
| C10 | N11 | C13 | H11 | 180.0° | 179.8° |
| C10 | N11 | C13 | C15 | 0.4° | 0.1° |
| C10 | N11 | C13 | H13 | 179.6° | 180.0° |
| N11 | C13 | C15 | H13 | 180.0° | 179.9° |
| N11 | C13 | C15 | C16 | 179.2° | 180.0° |
| H11 | N11 | C13 | C15 | 179.7° | 180.0° |
| H11 | N11 | C13 | H13 | 0.3° | 0.2° |
| C13 | C15 | C16 | C19 | 94.9° | 90.0° |
| C13 | C15 | C16 | H161 | 30.3° | 30.1° |
| C13 | C15 | C16 | H162 | 139.8° | 150.0° |
| H13 | C13 | C15 | C16 | 0.8° | 0.1° |
| C15 | C16 | C19 | H161 | 125.3° | 120.1° |
| C15 | C16 | C19 | H162 | 125.3° | 120.0° |
| C15 | C16 | H161 | H162 | 116.0° | 119.9° |
| C15 | C16 | C19 | O21 | 56.7° | 0.1° |
| C15 | C16 | C19 | C23 | 179.3° | 180.0° |
| C19 | C16 | H161 | H162 | 115.9° | 120.0° |
| C16 | C19 | O21 | C23 | 123.3° | 179.9° |
| C16 | C19 | C23 | O24 | 36.3° | 0.0° |
| C16 | C19 | C23 | C25 | 161.3° | 179.7° |
| H161 | C16 | C19 | O21 | 178.0° | 120.0° |
| H161 | C16 | C19 | C23 | 55.4° | 59.9° |
| H162 | C16 | C19 | O21 | 68.6° | 120.1° |
| H162 | C16 | C19 | C23 | 54.0° | 60.0° |
| O21 | C19 | C23 | O24 | 157.5° | 180.0° |
| O21 | C19 | C23 | C25 | 40.1° | 0.3° |
| C19 | C23 | O24 | C25 | 162.8° | 179.7° |
| C19 | C23 | C25 | C28 | 104.4° | 179.7° |
| C19 | C23 | C25 | H251 | 20.9° | 59.7° |
| C19 | C23 | C25 | H252 | 130.4° | 60.3° |
| O24 | C23 | C25 | C28 | 92.8° | 0.0° |
| O24 | C23 | C25 | H251 | 141.9° | 120.0° |
| O24 | C23 | C25 | H252 | 32.4° | 120.0° |
| C23 | C25 | C28 | H251 | 125.3° | 119.9° |
| C23 | C25 | C28 | H252 | 125.3° | 120.0° |
| C23 | C25 | H251 | H252 | 116.7° | 119.9° |
| C23 | C25 | C28 | C29 | 93.9° | 90.0° |
| C23 | C25 | C28 | C37 | 85.4° | 90.3° |
| C28 | C25 | H251 | H252 | 116.7° | 120.1° |
| C25 | C28 | C29 | C37 | 179.3° | 179.7° |
| C25 | C28 | C29 | C31 | 179.9° | 179.9° |
| C25 | C28 | C29 | H29 | 0.1° | 0.0° |
| C25 | C28 | C37 | C35 | 179.9° | 179.8° |
| C25 | C28 | C37 | H37 | 0.2° | 0.3° |
| H251 | C25 | C28 | C29 | 31.3° | 29.9° |
| H251 | C25 | C28 | C37 | 149.3° | 149.8° |
| H252 | C25 | C28 | C29 | 140.8° | 150.0° |
| H252 | C25 | C28 | C37 | 39.9° | 29.7° |
| C28 | C29 | C31 | H29 | 180.0° | 179.9° |
| C28 | C29 | C31 | C33 | 0.2° | 0.0° |
| C28 | C29 | C31 | H31 | 179.7° | 180.0° |
| C29 | C28 | C37 | C35 | 0.5° | 0.5° |
| C29 | C28 | C37 | H37 | 179.5° | 179.9° |
| C37 | C28 | C29 | C31 | 0.6° | 0.2° |
| C37 | C28 | C29 | H29 | 179.5° | 179.7° |
| C28 | C37 | C35 | C33 | 0.1° | 0.5° |
| C28 | C37 | C35 | H37 | 180.0° | 179.6° |
| C28 | C37 | C35 | H35 | 179.8° | 179.8° |
| C29 | C31 | C33 | H31 | 179.9° | 179.9° |
| C29 | C31 | C33 | C35 | 0.2° | 0.0° |
| C29 | C31 | C33 | H33 | 179.8° | 179.9° |
| H29 | C29 | C31 | C33 | 179.8° | 180.0° |
| H29 | C29 | C31 | H31 | 0.2° | 0.1° |
| C31 | C33 | C35 | H33 | 180.0° | 179.9° |
| C31 | C33 | C35 | C37 | 0.2° | 0.2° |
| C31 | C33 | C35 | H35 | 179.8° | 180.0° |
| H31 | C31 | C33 | C35 | 179.9° | 180.0° |
| H31 | C31 | C33 | H33 | 0.2° | 0.0° |
| C33 | C35 | C37 | H35 | 179.9° | 179.8° |
| C33 | C35 | C37 | H37 | 179.9° | 180.0° |
| H33 | C33 | C35 | C37 | 179.7° | 179.9° |
| H33 | C33 | C35 | H35 | 0.2° | 0.1° |
| H35 | C35 | C37 | H37 | 0.2° | 0.2° |
