RBP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C12 | sing | 1.47Å | 1.45Å | |
| N13 | C14 | sing | 1.47Å | 1.45Å | |
| N13 | H13 | sing | 1.01Å | 1.02Å | |
| C12 | C11 | sing | 1.53Å | 1.56Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C11 | C3 | sing | 1.53Å | 1.59Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.51Å | 1.65Å | |
| C3 | C2 | sing | 1.53Å | 1.70Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C4 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.44Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C9 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C7 | BR | sing | 1.89Å | 1.44Å | |
| C7 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.45Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C2 | O1 | sing | 1.43Å | 1.54Å | |
| C2 | C14 | sing | 1.53Å | 1.57Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| O1 | C15 | sing | 1.43Å | 1.55Å | |
| C15 | C16 | sing | 1.51Å | 1.60Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | doub | 1.39Å | 1.48Å | Aromatic |
| C16 | C25 | sing | 1.36Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.36Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.41Å | 1.43Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.40Å | 1.43Å | Aromatic |
| C19 | C23 | sing | 1.42Å | 1.43Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C24 | doub | 1.36Å | 1.37Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C24 | C23 | sing | 1.40Å | 1.43Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C23 | C25 | doub | 1.41Å | 1.40Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N13 | C14 | 112.1° | 107.3° |
| C12 | N13 | H13 | 111.2° | 106.7° |
| N13 | C12 | C11 | 113.7° | 109.8° |
| N13 | C12 | H121 | 110.7° | 109.4° |
| N13 | C12 | H122 | 110.6° | 109.4° |
| C14 | N13 | H13 | 111.3° | 106.7° |
| N13 | C14 | C2 | 111.5° | 109.9° |
| N13 | C14 | H141 | 111.4° | 109.4° |
| N13 | C14 | H142 | 111.4° | 109.4° |
| C11 | C12 | H121 | 110.6° | 109.4° |
| C11 | C12 | H122 | 110.7° | 109.4° |
| C12 | C11 | C3 | 113.3° | 109.2° |
| C12 | C11 | H111 | 110.8° | 109.5° |
| C12 | C11 | H112 | 110.8° | 109.5° |
| H121 | C12 | H122 | 99.7° | 109.4° |
| C3 | C11 | H111 | 110.8° | 109.5° |
| C3 | C11 | H112 | 110.8° | 109.5° |
| C11 | C3 | C4 | 111.4° | 109.6° |
| C11 | C3 | C2 | 102.8° | 109.0° |
| C11 | C3 | H3 | 119.0° | 109.6° |
| H111 | C11 | H112 | 99.6° | 109.6° |
| C4 | C3 | C2 | 123.4° | 109.6° |
| C4 | C3 | H3 | 95.7° | 109.6° |
| C3 | C4 | C10 | 126.8° | 120.0° |
| C3 | C4 | C5 | 124.0° | 120.0° |
| C2 | C3 | H3 | 105.6° | 109.6° |
| C3 | C2 | O1 | 126.2° | 109.7° |
| C3 | C2 | C14 | 110.1° | 109.2° |
| C3 | C2 | H2 | 95.4° | 109.4° |
| C10 | C4 | C5 | 109.3° | 120.0° |
| C4 | C10 | C9 | 124.6° | 120.0° |
| C4 | C10 | H10 | 116.4° | 120.0° |
| C4 | C5 | C6 | 126.2° | 120.0° |
| C4 | C5 | H5 | 116.2° | 120.1° |
| C9 | C10 | H10 | 119.0° | 120.0° |
| C10 | C9 | C7 | 123.8° | 120.0° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C7 | C9 | H9 | 116.1° | 120.0° |
| C9 | C7 | BR | 127.5° | 120.0° |
| C9 | C7 | C6 | 114.4° | 120.0° |
| BR | C7 | C6 | 118.1° | 120.0° |
| C7 | C6 | C5 | 121.7° | 119.9° |
| C7 | C6 | H6 | 116.2° | 120.0° |
| C5 | C6 | H6 | 122.1° | 120.0° |
| C6 | C5 | H5 | 117.6° | 120.0° |
| O1 | C2 | C14 | 108.6° | 109.5° |
| O1 | C2 | H2 | 97.4° | 109.5° |
| C2 | O1 | C15 | 130.8° | 106.8° |
| C14 | C2 | H2 | 118.8° | 109.5° |
| C2 | C14 | H141 | 111.4° | 109.3° |
| C2 | C14 | H142 | 111.4° | 109.4° |
| O1 | C15 | C16 | 110.4° | 109.4° |
| O1 | C15 | H151 | 111.9° | 109.5° |
| O1 | C15 | H152 | 111.9° | 109.5° |
| C16 | C15 | H151 | 111.9° | 109.4° |
| C16 | C15 | H152 | 111.8° | 109.5° |
| C15 | C16 | C17 | 123.2° | 119.5° |
| C15 | C16 | C25 | 116.8° | 119.5° |
| H151 | C15 | H152 | 98.5° | 109.5° |
| C17 | C16 | C25 | 119.7° | 121.0° |
| C16 | C17 | C18 | 120.5° | 121.0° |
| C16 | C17 | H17 | 123.0° | 119.5° |
| C16 | C25 | C23 | 120.0° | 119.7° |
| C16 | C25 | H25 | 120.1° | 120.1° |
| C18 | C17 | H17 | 116.4° | 119.5° |
| C17 | C18 | C19 | 118.1° | 119.7° |
| C17 | C18 | H18 | 119.5° | 120.2° |
| C19 | C18 | H18 | 122.4° | 120.2° |
| C18 | C19 | C20 | 123.7° | 121.3° |
| C18 | C19 | C23 | 121.7° | 119.4° |
| C20 | C19 | C23 | 114.6° | 119.3° |
| C19 | C20 | C21 | 125.1° | 119.7° |
| C19 | C20 | H20 | 118.9° | 120.2° |
| C19 | C23 | C24 | 120.7° | 119.4° |
| C19 | C23 | C25 | 119.9° | 119.3° |
| C21 | C20 | H20 | 116.0° | 120.2° |
| C20 | C21 | C22 | 117.6° | 121.0° |
| C20 | C21 | H21 | 120.9° | 119.5° |
| C22 | C21 | H21 | 121.4° | 119.5° |
| C21 | C22 | C24 | 121.2° | 121.0° |
| C21 | C22 | H22 | 120.3° | 119.5° |
| C24 | C22 | H22 | 118.5° | 119.5° |
| C22 | C24 | C23 | 120.7° | 119.7° |
| C22 | C24 | H24 | 117.7° | 120.1° |
| C23 | C24 | H24 | 121.6° | 120.2° |
| C24 | C23 | C25 | 119.4° | 121.3° |
| C23 | C25 | H25 | 119.9° | 120.2° |
| H141 | C14 | H142 | 98.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N13 | C14 | H13 | 125.2° | 114.1° |
| N13 | C12 | C11 | H121 | 125.3° | 120.1° |
| N13 | C12 | C11 | H122 | 125.2° | 120.1° |
| N13 | C12 | H121 | H122 | 116.5° | 119.8° |
| N13 | C12 | C11 | C3 | 57.3° | 61.4° |
| N13 | C12 | C11 | H111 | 177.4° | 178.7° |
| N13 | C12 | C11 | H112 | 67.9° | 58.5° |
| C12 | N13 | C14 | C2 | 60.4° | 65.6° |
| C12 | N13 | C14 | H141 | 174.3° | 54.4° |
| C12 | N13 | C14 | H142 | 64.9° | 174.3° |
| C14 | N13 | C12 | C11 | 57.7° | 65.6° |
| C14 | N13 | C12 | H121 | 67.5° | 54.5° |
| C14 | N13 | C12 | H122 | 177.0° | 174.3° |
| N13 | C14 | C2 | C3 | 60.4° | 61.2° |
| N13 | C14 | C2 | O1 | 157.7° | 178.7° |
| N13 | C14 | C2 | H141 | 125.3° | 120.0° |
| N13 | C14 | C2 | H142 | 125.2° | 120.2° |
| N13 | C14 | C2 | H2 | 47.9° | 58.6° |
| N13 | C14 | H141 | H142 | 117.3° | 119.8° |
| H13 | N13 | C12 | C11 | 67.5° | 179.7° |
| H13 | N13 | C12 | H121 | 167.2° | 59.6° |
| H13 | N13 | C12 | H122 | 57.7° | 60.2° |
| H13 | N13 | C14 | C2 | 64.8° | 179.7° |
| H13 | N13 | C14 | H141 | 60.4° | 59.6° |
| H13 | N13 | C14 | H142 | 169.9° | 60.2° |
| C11 | C12 | H121 | H122 | 116.5° | 119.9° |
| C12 | C11 | C3 | H111 | 125.2° | 119.9° |
| C12 | C11 | C3 | H112 | 125.2° | 119.9° |
| C12 | C11 | H111 | H112 | 116.7° | 120.2° |
| C12 | C11 | C3 | C4 | 173.3° | 175.4° |
| C12 | C11 | C3 | C2 | 52.7° | 55.6° |
| C12 | C11 | C3 | H3 | 63.4° | 64.3° |
| H121 | C12 | C11 | C3 | 67.9° | 58.7° |
| H121 | C12 | C11 | H111 | 57.3° | 61.2° |
| H121 | C12 | C11 | H112 | 166.8° | 178.6° |
| H122 | C12 | C11 | C3 | 177.4° | 178.5° |
| H122 | C12 | C11 | H111 | 52.2° | 58.6° |
| H122 | C12 | C11 | H112 | 57.3° | 61.6° |
| C3 | C11 | H111 | H112 | 116.7° | 120.1° |
| C11 | C3 | C4 | C2 | 122.9° | 119.5° |
| C11 | C3 | C4 | H3 | 124.2° | 120.3° |
| C11 | C3 | C2 | H3 | 125.4° | 119.9° |
| C11 | C3 | C4 | C10 | 135.2° | 120.3° |
| C11 | C3 | C4 | C5 | 45.9° | 59.8° |
| C11 | C3 | C2 | O1 | 172.0° | 175.5° |
| C11 | C3 | C2 | C14 | 54.6° | 55.4° |
| C11 | C3 | C2 | H2 | 68.7° | 64.4° |
| H111 | C11 | C3 | C4 | 48.0° | 64.7° |
| H111 | C11 | C3 | C2 | 178.0° | 175.5° |
| H111 | C11 | C3 | H3 | 61.8° | 55.6° |
| H112 | C11 | C3 | C4 | 61.5° | 55.5° |
| H112 | C11 | C3 | C2 | 72.5° | 64.4° |
| H112 | C11 | C3 | H3 | 171.4° | 175.7° |
| C4 | C3 | C2 | H3 | 107.9° | 120.2° |
| C3 | C4 | C10 | C5 | 179.0° | 180.0° |
| C3 | C4 | C10 | C9 | 178.8° | 180.0° |
| C3 | C4 | C10 | H10 | 1.2° | 0.1° |
| C3 | C4 | C5 | C6 | 178.9° | 179.8° |
| C3 | C4 | C5 | H5 | 1.1° | 0.0° |
| C4 | C3 | C2 | O1 | 45.2° | 64.7° |
| C4 | C3 | C2 | C14 | 178.7° | 175.3° |
| C4 | C3 | C2 | H2 | 58.0° | 55.5° |
| C2 | C3 | C4 | C10 | 101.9° | 120.2° |
| C2 | C3 | C4 | C5 | 77.0° | 59.8° |
| C3 | C2 | O1 | C14 | 134.0° | 119.8° |
| C3 | C2 | O1 | H2 | 102.2° | 120.1° |
| C3 | C2 | C14 | H2 | 108.3° | 119.8° |
| C3 | C2 | O1 | C15 | 66.0° | 150.2° |
| C3 | C2 | C14 | H141 | 174.3° | 58.8° |
| C3 | C2 | C14 | H142 | 64.8° | 178.6° |
| H3 | C3 | C4 | C10 | 11.0° | 0.0° |
| H3 | C3 | C4 | C5 | 170.1° | 180.0° |
| H3 | C3 | C2 | O1 | 62.6° | 55.5° |
| H3 | C3 | C2 | C14 | 70.8° | 64.5° |
| H3 | C3 | C2 | H2 | 165.9° | 175.7° |
| C4 | C10 | C9 | H10 | 180.0° | 180.0° |
| C4 | C10 | C9 | C7 | 0.0° | 0.0° |
| C4 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C4 | C5 | C6 | 0.1° | 0.3° |
| C10 | C4 | C5 | H5 | 179.9° | 179.9° |
| C5 | C4 | C10 | C9 | 0.2° | 0.0° |
| C5 | C4 | C10 | H10 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.6° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C10 | C9 | C7 | H9 | 180.0° | 180.0° |
| C10 | C9 | C7 | BR | 178.9° | 180.0° |
| C10 | C9 | C7 | C6 | 0.2° | 0.3° |
| H10 | C10 | C9 | C7 | 180.0° | 180.0° |
| H10 | C10 | C9 | H9 | 0.0° | 0.0° |
| C9 | C7 | BR | C6 | 179.0° | 179.7° |
| C9 | C7 | C6 | C5 | 0.2° | 0.6° |
| C9 | C7 | C6 | H6 | 179.8° | 180.0° |
| H9 | C9 | C7 | BR | 1.1° | 0.0° |
| H9 | C9 | C7 | C6 | 179.8° | 179.7° |
| BR | C7 | C6 | C5 | 178.9° | 179.7° |
| BR | C7 | C6 | H6 | 1.1° | 0.3° |
| C7 | C6 | C5 | H6 | 180.0° | 179.4° |
| C7 | C6 | C5 | H5 | 179.9° | 179.7° |
| H6 | C6 | C5 | H5 | 0.0° | 0.2° |
| O1 | C2 | C14 | H2 | 109.8° | 120.1° |
| C2 | O1 | C15 | C16 | 166.7° | 180.0° |
| C2 | O1 | C15 | H151 | 41.4° | 60.0° |
| C2 | O1 | C15 | H152 | 68.1° | 60.0° |
| O1 | C2 | C14 | H141 | 32.5° | 61.3° |
| O1 | C2 | C14 | H142 | 77.0° | 58.5° |
| C14 | C2 | O1 | C15 | 160.0° | 90.0° |
| C2 | C14 | H141 | H142 | 117.4° | 119.8° |
| H2 | C2 | O1 | C15 | 36.2° | 30.1° |
| H2 | C2 | C14 | H141 | 77.3° | 178.6° |
| H2 | C2 | C14 | H142 | 173.2° | 61.6° |
| O1 | C15 | C16 | H151 | 125.3° | 120.0° |
| O1 | C15 | C16 | H152 | 125.3° | 120.0° |
| O1 | C15 | H151 | H152 | 117.8° | 120.0° |
| O1 | C15 | C16 | C17 | 118.3° | 90.0° |
| O1 | C15 | C16 | C25 | 55.2° | 90.3° |
| C16 | C15 | H151 | H152 | 117.7° | 120.0° |
| C15 | C16 | C17 | C25 | 173.4° | 179.7° |
| C15 | C16 | C17 | C18 | 172.5° | 180.0° |
| C15 | C16 | C17 | H17 | 7.4° | 0.0° |
| C15 | C16 | C25 | C23 | 173.2° | 179.8° |
| C15 | C16 | C25 | H25 | 6.8° | 0.0° |
| H151 | C15 | C16 | C17 | 6.9° | 30.0° |
| H151 | C15 | C16 | C25 | 179.5° | 149.7° |
| H152 | C15 | C16 | C17 | 116.4° | 150.0° |
| H152 | C15 | C16 | C25 | 70.1° | 29.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | H18 | 179.6° | 180.0° |
| C17 | C16 | C25 | C23 | 0.6° | 0.6° |
| C17 | C16 | C25 | H25 | 179.4° | 179.6° |
| C25 | C16 | C17 | C18 | 0.8° | 0.3° |
| C25 | C16 | C17 | H17 | 179.2° | 179.7° |
| C16 | C25 | C23 | C19 | 0.0° | 0.5° |
| C16 | C25 | C23 | C24 | 179.7° | 179.8° |
| C16 | C25 | C23 | H25 | 180.0° | 179.8° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 180.0° | 179.9° |
| C17 | C18 | C19 | C23 | 0.2° | 0.0° |
| H17 | C17 | C18 | C19 | 179.6° | 180.0° |
| H17 | C17 | C18 | H18 | 0.4° | 0.0° |
| C18 | C19 | C20 | C23 | 179.8° | 180.0° |
| C18 | C19 | C20 | C21 | 180.0° | 180.0° |
| C18 | C19 | C20 | H20 | 0.0° | 0.0° |
| C18 | C19 | C23 | C24 | 179.9° | 180.0° |
| C18 | C19 | C23 | C25 | 0.4° | 0.3° |
| H18 | C18 | C19 | C20 | 0.1° | 0.0° |
| H18 | C18 | C19 | C23 | 179.8° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C20 | C19 | C23 | C24 | 0.0° | 0.0° |
| C20 | C19 | C23 | C25 | 179.7° | 179.7° |
| C23 | C19 | C20 | C21 | 0.2° | 0.0° |
| C23 | C19 | C20 | H20 | 179.8° | 180.0° |
| C19 | C23 | C24 | C22 | 0.3° | 0.0° |
| C19 | C23 | C24 | C25 | 179.7° | 179.7° |
| C19 | C23 | C24 | H24 | 179.7° | 180.0° |
| C19 | C23 | C25 | H25 | 180.0° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C24 | 0.3° | 0.0° |
| C20 | C21 | C22 | H22 | 179.7° | 180.0° |
| H20 | C20 | C21 | C22 | 180.0° | 180.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.0° |
| C21 | C22 | C24 | H22 | 180.0° | 179.9° |
| C21 | C22 | C24 | C23 | 0.4° | 0.0° |
| C21 | C22 | C24 | H24 | 179.6° | 180.0° |
| H21 | C21 | C22 | C24 | 179.7° | 180.0° |
| H21 | C21 | C22 | H22 | 0.3° | 0.0° |
| C22 | C24 | C23 | H24 | 180.0° | 180.0° |
| C22 | C24 | C23 | C25 | 179.4° | 179.7° |
| H22 | C22 | C24 | C23 | 179.6° | 180.0° |
| H22 | C22 | C24 | H24 | 0.4° | 0.1° |
| C24 | C23 | C25 | H25 | 0.3° | 0.0° |
| H24 | C24 | C23 | C25 | 0.6° | 0.3° |
