R9P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | N3 | sing | 1.47Å | 1.49Å | |
| N3 | C15 | sing | 1.47Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C16 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C10 | sing | 1.39Å | 1.34Å | |
| C10 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | CL1 | sing | 1.74Å | 1.70Å | |
| C18 | C7 | sing | 1.40Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.39Å | |
| C6 | N4 | doub | 1.31Å | 1.33Å | |
| C6 | N1 | sing | 1.37Å | 1.41Å | |
| N4 | C19 | sing | 1.34Å | 1.33Å | |
| C19 | C20 | sing | 1.47Å | 1.36Å | Aromatic |
| C19 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.34Å | Aromatic |
| C20 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | BR1 | sing | 1.89Å | 1.94Å | |
| C22 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | O1 | sing | 1.35Å | 1.33Å | Aromatic |
| O1 | C4 | sing | 1.35Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.35Å | |
| C5 | O2 | doub | 1.22Å | 1.23Å | |
| C5 | N1 | sing | 1.35Å | 1.40Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 1.01Å | 1.00Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C1 | HA | sing | 1.08Å | 1.08Å | |
| C2 | HB | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 107.2° | 109.2° |
| C13 | C14 | N3 | 112.8° | 109.5° |
| C14 | C13 | H131 | 110.1° | 109.5° |
| C14 | C13 | H132 | 110.1° | 109.5° |
| C13 | C14 | H141 | 108.6° | 109.4° |
| C13 | C14 | H142 | 108.6° | 109.5° |
| C13 | C12 | C16 | 108.4° | 109.2° |
| C13 | C12 | C11 | 115.7° | 109.5° |
| C12 | C13 | H131 | 110.0° | 109.5° |
| C12 | C13 | H132 | 110.0° | 109.5° |
| C13 | C12 | H12 | 106.8° | 109.5° |
| C14 | N3 | C15 | 113.1° | 111.2° |
| N3 | C14 | H141 | 108.6° | 109.5° |
| N3 | C14 | H142 | 108.6° | 109.5° |
| C14 | N3 | H3 | 108.5° | 111.0° |
| N3 | C15 | C16 | 111.7° | 109.5° |
| C15 | N3 | H3 | 108.6° | 111.1° |
| N3 | C15 | H151 | 108.9° | 109.5° |
| N3 | C15 | H152 | 108.9° | 109.5° |
| C15 | C16 | C12 | 108.1° | 109.3° |
| C16 | C15 | H151 | 108.9° | 109.5° |
| C16 | C15 | H152 | 108.9° | 109.5° |
| C15 | C16 | H161 | 109.8° | 109.5° |
| C15 | C16 | H162 | 109.8° | 109.5° |
| C16 | C12 | C11 | 112.0° | 109.5° |
| C16 | C12 | H12 | 106.8° | 109.6° |
| C12 | C16 | H161 | 109.8° | 109.5° |
| C12 | C16 | H162 | 109.8° | 109.5° |
| C12 | C11 | N2 | 114.8° | 109.5° |
| C11 | C12 | H12 | 106.7° | 109.5° |
| C12 | C11 | H111 | 108.1° | 109.5° |
| C12 | C11 | H112 | 108.1° | 109.5° |
| C11 | N2 | C10 | 131.6° | 120.0° |
| N2 | C11 | H111 | 108.1° | 109.5° |
| N2 | C11 | H112 | 108.1° | 109.5° |
| C11 | N2 | H2 | 103.7° | 120.0° |
| N2 | C10 | C17 | 115.5° | 119.9° |
| N2 | C10 | C9 | 127.4° | 120.0° |
| C10 | N2 | H2 | 103.7° | 120.0° |
| C17 | C10 | C9 | 116.9° | 120.2° |
| C10 | C17 | C18 | 123.5° | 120.0° |
| C10 | C17 | H17 | 118.3° | 120.0° |
| C10 | C9 | C8 | 119.0° | 120.1° |
| C10 | C9 | H9 | 120.5° | 119.9° |
| C17 | C18 | CL1 | 117.5° | 120.0° |
| C17 | C18 | C7 | 121.0° | 119.9° |
| C18 | C17 | H17 | 118.2° | 120.0° |
| CL1 | C18 | C7 | 121.4° | 120.1° |
| C18 | C7 | C8 | 116.5° | 119.9° |
| C18 | C7 | C6 | 124.4° | 120.0° |
| C9 | C8 | C7 | 122.9° | 119.9° |
| C8 | C9 | H9 | 120.5° | 120.0° |
| C9 | C8 | H8 | 118.5° | 120.0° |
| C8 | C7 | C6 | 119.1° | 120.1° |
| C7 | C8 | H8 | 118.5° | 120.1° |
| C7 | C6 | N4 | 121.1° | 119.2° |
| C7 | C6 | N1 | 118.7° | 119.2° |
| N4 | C6 | N1 | 120.1° | 121.5° |
| C6 | N4 | C19 | 118.5° | 121.1° |
| C6 | N1 | C5 | 120.9° | 120.3° |
| C6 | N1 | H1 | 119.6° | 119.9° |
| N4 | C19 | C20 | 132.9° | 134.2° |
| N4 | C19 | C4 | 123.2° | 120.1° |
| C20 | C19 | C4 | 103.9° | 105.7° |
| C19 | C20 | C21 | 130.7° | 134.1° |
| C19 | C20 | C3 | 110.5° | 105.7° |
| C19 | C4 | O1 | 110.4° | 108.9° |
| C19 | C4 | C5 | 120.5° | 118.3° |
| C21 | C20 | C3 | 118.8° | 120.2° |
| C20 | C21 | C22 | 120.1° | 119.7° |
| C20 | C21 | H21 | 120.0° | 120.2° |
| C20 | C3 | C2 | 122.1° | 119.2° |
| C20 | C3 | O1 | 107.1° | 108.3° |
| C21 | C22 | BR1 | 116.1° | 119.9° |
| C21 | C22 | C1 | 121.9° | 120.2° |
| C22 | C21 | H21 | 120.0° | 120.1° |
| BR1 | C22 | C1 | 122.0° | 119.9° |
| C22 | C1 | C2 | 116.6° | 120.7° |
| C22 | C1 | HA | 121.7° | 119.6° |
| C1 | C2 | C3 | 120.5° | 120.1° |
| C2 | C1 | HA | 121.7° | 119.7° |
| C1 | C2 | HB | 119.8° | 120.0° |
| C2 | C3 | O1 | 130.7° | 132.4° |
| C3 | C2 | HB | 119.8° | 120.0° |
| C3 | O1 | C4 | 108.1° | 111.3° |
| O1 | C4 | C5 | 129.2° | 132.8° |
| C4 | C5 | O2 | 117.2° | 120.7° |
| C4 | C5 | N1 | 116.8° | 118.7° |
| O2 | C5 | N1 | 126.0° | 120.7° |
| C5 | N1 | H1 | 119.5° | 119.8° |
| H131 | C13 | H132 | 109.5° | 109.6° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| H161 | C16 | H162 | 109.4° | 109.6° |
| H111 | C11 | H112 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H131 | 119.7° | 119.9° |
| C14 | C13 | C12 | H132 | 119.6° | 119.9° |
| C13 | C14 | N3 | H141 | 120.5° | 119.9° |
| C13 | C14 | N3 | H142 | 120.5° | 120.0° |
| C13 | C14 | N3 | C15 | 49.4° | 61.8° |
| C14 | C13 | C12 | C16 | 66.1° | 57.7° |
| C14 | C13 | C12 | C11 | 167.2° | 177.6° |
| C14 | C13 | H131 | H132 | 121.1° | 120.2° |
| C13 | C14 | H141 | H142 | 118.5° | 120.0° |
| C14 | C13 | C12 | H12 | 48.6° | 62.3° |
| C13 | C14 | N3 | H3 | 169.9° | 62.4° |
| C12 | C13 | C14 | N3 | 9.5° | 59.2° |
| C13 | C12 | C16 | C15 | 62.8° | 57.7° |
| C13 | C12 | C16 | C11 | 128.8° | 119.9° |
| C13 | C12 | C16 | H12 | 114.7° | 119.9° |
| C13 | C12 | C11 | H12 | 118.6° | 120.1° |
| C13 | C12 | C11 | N2 | 6.9° | 175.0° |
| C12 | C13 | H131 | H132 | 121.0° | 120.1° |
| C12 | C13 | C14 | H141 | 130.0° | 179.2° |
| C12 | C13 | C14 | H142 | 111.0° | 60.9° |
| C13 | C12 | C16 | H161 | 57.0° | 62.2° |
| C13 | C12 | C16 | H162 | 177.4° | 177.6° |
| C13 | C12 | C11 | H111 | 113.9° | 55.0° |
| C13 | C12 | C11 | H112 | 127.7° | 65.0° |
| C14 | N3 | C15 | H3 | 120.5° | 124.1° |
| C14 | N3 | C15 | C16 | 52.5° | 61.8° |
| N3 | C14 | C13 | H131 | 129.1° | 179.1° |
| N3 | C14 | C13 | H132 | 110.1° | 60.7° |
| N3 | C14 | H141 | H142 | 118.5° | 120.1° |
| C14 | N3 | C15 | H151 | 67.9° | 178.2° |
| C14 | N3 | C15 | H152 | 172.8° | 58.2° |
| N3 | C15 | C16 | H151 | 120.3° | 120.0° |
| N3 | C15 | C16 | H152 | 120.3° | 120.0° |
| N3 | C15 | C16 | C12 | 3.6° | 59.2° |
| C15 | N3 | C14 | H141 | 71.1° | 178.3° |
| C15 | N3 | C14 | H142 | 169.9° | 58.2° |
| N3 | C15 | H151 | H152 | 119.0° | 120.0° |
| N3 | C15 | C16 | H161 | 116.2° | 60.7° |
| N3 | C15 | C16 | H162 | 123.4° | 179.1° |
| C15 | C16 | C12 | H161 | 119.8° | 119.9° |
| C15 | C16 | C12 | H162 | 119.8° | 119.9° |
| C15 | C16 | C12 | C11 | 168.4° | 177.6° |
| C15 | C16 | C12 | H12 | 51.9° | 62.3° |
| C16 | C15 | N3 | H3 | 173.0° | 62.4° |
| C16 | C15 | H151 | H152 | 119.0° | 119.9° |
| C15 | C16 | H161 | H162 | 120.6° | 120.1° |
| C16 | C12 | C11 | H12 | 116.5° | 120.2° |
| C16 | C12 | C11 | N2 | 131.8° | 65.3° |
| C16 | C12 | C13 | H131 | 174.3° | 177.6° |
| C16 | C12 | C13 | H132 | 53.6° | 62.3° |
| C12 | C16 | C15 | H151 | 123.9° | 179.2° |
| C12 | C16 | C15 | H152 | 116.7° | 60.8° |
| C12 | C16 | H161 | H162 | 120.7° | 120.2° |
| C16 | C12 | C11 | H111 | 11.0° | 174.6° |
| C16 | C12 | C11 | H112 | 107.4° | 54.7° |
| C12 | C11 | N2 | H111 | 120.8° | 120.1° |
| C12 | C11 | N2 | H112 | 120.8° | 120.0° |
| C12 | C11 | N2 | C10 | 73.6° | 180.0° |
| C11 | C12 | C13 | H131 | 47.5° | 62.5° |
| C11 | C12 | C13 | H132 | 73.2° | 57.7° |
| C11 | C12 | C16 | H161 | 71.9° | 57.7° |
| C11 | C12 | C16 | H162 | 48.6° | 62.5° |
| C12 | C11 | H111 | H112 | 117.6° | 120.0° |
| C12 | C11 | N2 | H2 | 49.2° | 0.0° |
| C11 | N2 | C10 | H2 | 122.8° | 180.0° |
| C11 | N2 | C10 | C17 | 124.8° | 180.0° |
| C11 | N2 | C10 | C9 | 60.5° | 0.3° |
| N2 | C11 | C12 | H12 | 111.7° | 54.9° |
| N2 | C11 | H111 | H112 | 117.6° | 120.0° |
| N2 | C10 | C17 | C9 | 175.3° | 179.7° |
| N2 | C10 | C17 | C18 | 178.0° | 180.0° |
| N2 | C10 | C9 | C8 | 177.0° | 180.0° |
| C10 | N2 | C11 | H111 | 165.6° | 60.0° |
| C10 | N2 | C11 | H112 | 47.2° | 60.0° |
| N2 | C10 | C17 | H17 | 2.0° | 0.1° |
| N2 | C10 | C9 | H9 | 3.0° | 0.1° |
| C10 | C17 | C18 | H17 | 180.0° | 179.9° |
| C10 | C17 | C18 | CL1 | 179.6° | 180.0° |
| C10 | C17 | C18 | C7 | 2.6° | 0.0° |
| C17 | C10 | C9 | C8 | 2.4° | 0.3° |
| C17 | C10 | N2 | H2 | 2.0° | 0.0° |
| C17 | C10 | C9 | H9 | 177.6° | 179.8° |
| C9 | C10 | C17 | C18 | 2.8° | 0.3° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 2.0° | 0.0° |
| C9 | C10 | N2 | H2 | 176.7° | 179.7° |
| C9 | C10 | C17 | H17 | 177.2° | 179.8° |
| C10 | C9 | C8 | H8 | 178.0° | 180.0° |
| C17 | C18 | CL1 | C7 | 177.0° | 180.0° |
| C17 | C18 | C7 | C8 | 1.9° | 0.2° |
| C17 | C18 | C7 | C6 | 179.6° | 180.0° |
| CL1 | C18 | C7 | C8 | 178.8° | 179.7° |
| CL1 | C18 | C7 | C6 | 3.5° | 0.0° |
| CL1 | C18 | C17 | H17 | 0.4° | 0.1° |
| C18 | C7 | C8 | C9 | 1.7° | 0.2° |
| C18 | C7 | C8 | C6 | 177.8° | 179.8° |
| C18 | C7 | C6 | N4 | 55.0° | 0.0° |
| C18 | C7 | C6 | N1 | 128.3° | 179.8° |
| C7 | C18 | C17 | H17 | 177.4° | 180.0° |
| C18 | C7 | C8 | H8 | 178.3° | 179.7° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 179.5° | 180.0° |
| C8 | C7 | C6 | N4 | 122.6° | 179.8° |
| C8 | C7 | C6 | N1 | 54.1° | 0.0° |
| C7 | C8 | C9 | H9 | 178.0° | 180.0° |
| C7 | C6 | N4 | N1 | 176.7° | 179.8° |
| C7 | C6 | N4 | C19 | 176.7° | 180.0° |
| C7 | C6 | N1 | C5 | 176.4° | 179.8° |
| C6 | C7 | C8 | H8 | 0.5° | 0.0° |
| C7 | C6 | N1 | H1 | 3.6° | 0.1° |
| C6 | N4 | C19 | C20 | 178.9° | 180.0° |
| C6 | N4 | C19 | C4 | 0.6° | 0.0° |
| N4 | C6 | N1 | C5 | 0.4° | 0.5° |
| N4 | C6 | N1 | H1 | 179.6° | 179.7° |
| N1 | C6 | N4 | C19 | 0.0° | 0.2° |
| C6 | N1 | C5 | C4 | 0.2° | 0.5° |
| C6 | N1 | C5 | O2 | 179.9° | 179.8° |
| C6 | N1 | C5 | H1 | 180.0° | 179.8° |
| N4 | C19 | C20 | C4 | 178.5° | 180.0° |
| N4 | C19 | C20 | C21 | 0.8° | 0.1° |
| N4 | C19 | C20 | C3 | 179.5° | 180.0° |
| N4 | C19 | C4 | O1 | 179.7° | 180.0° |
| N4 | C19 | C4 | C5 | 0.7° | 0.0° |
| C19 | C20 | C21 | C3 | 179.6° | 179.9° |
| C19 | C20 | C21 | C22 | 179.3° | 180.0° |
| C19 | C20 | C3 | C2 | 179.6° | 180.0° |
| C19 | C20 | C3 | O1 | 0.7° | 0.1° |
| C20 | C19 | C4 | O1 | 1.0° | 0.0° |
| C20 | C19 | C4 | C5 | 179.4° | 180.0° |
| C19 | C20 | C21 | H21 | 0.7° | 0.1° |
| C4 | C19 | C20 | C21 | 179.3° | 180.0° |
| C4 | C19 | C20 | C3 | 1.0° | 0.1° |
| C19 | C4 | O1 | C3 | 0.7° | 0.0° |
| C19 | C4 | O1 | C5 | 179.5° | 180.0° |
| C19 | C4 | C5 | O2 | 179.4° | 180.0° |
| C19 | C4 | C5 | N1 | 0.3° | 0.3° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | BR1 | 179.4° | 180.0° |
| C20 | C21 | C22 | C1 | 0.4° | 0.0° |
| C21 | C20 | C3 | C2 | 0.1° | 0.1° |
| C21 | C20 | C3 | O1 | 179.7° | 180.0° |
| C3 | C20 | C21 | C22 | 0.3° | 0.1° |
| C20 | C3 | C2 | C1 | 0.0° | 0.1° |
| C20 | C3 | C2 | O1 | 179.7° | 179.9° |
| C20 | C3 | O1 | C4 | 0.0° | 0.0° |
| C3 | C20 | C21 | H21 | 179.7° | 180.0° |
| C20 | C3 | C2 | HB | 180.0° | 180.0° |
| C21 | C22 | BR1 | C1 | 179.7° | 180.0° |
| C21 | C22 | C1 | C2 | 0.2° | 0.0° |
| C21 | C22 | C1 | HA | 179.8° | 180.0° |
| BR1 | C22 | C1 | C2 | 179.5° | 180.0° |
| BR1 | C22 | C21 | H21 | 0.6° | 0.1° |
| BR1 | C22 | C1 | HA | 0.5° | 0.1° |
| C22 | C1 | C2 | HA | 180.0° | 179.9° |
| C22 | C1 | C2 | C3 | 0.0° | 0.1° |
| C1 | C22 | C21 | H21 | 179.6° | 179.9° |
| C22 | C1 | C2 | HB | 180.0° | 180.0° |
| C1 | C2 | C3 | HB | 180.0° | 179.9° |
| C1 | C2 | C3 | O1 | 179.7° | 180.0° |
| C2 | C3 | O1 | C4 | 179.7° | 179.9° |
| C3 | C2 | C1 | HA | 180.0° | 180.0° |
| C3 | O1 | C4 | C5 | 179.9° | 180.0° |
| O1 | C3 | C2 | HB | 0.3° | 0.1° |
| O1 | C4 | C5 | O2 | 0.0° | 0.0° |
| O1 | C4 | C5 | N1 | 179.7° | 179.7° |
| C4 | C5 | O2 | N1 | 179.7° | 179.7° |
| C4 | C5 | N1 | H1 | 179.8° | 179.7° |
| O2 | C5 | N1 | H1 | 0.1° | 0.0° |
| H131 | C13 | C14 | H141 | 110.4° | 60.9° |
| H131 | C13 | C14 | H142 | 8.6° | 59.0° |
| H131 | C13 | C12 | H12 | 71.0° | 57.6° |
| H132 | C13 | C14 | H141 | 10.4° | 59.3° |
| H132 | C13 | C14 | H142 | 129.3° | 179.2° |
| H132 | C13 | C12 | H12 | 168.3° | 177.8° |
| H141 | C14 | N3 | H3 | 49.4° | 57.6° |
| H142 | C14 | N3 | H3 | 69.6° | 177.6° |
| H12 | C12 | C16 | H161 | 171.7° | 177.8° |
| H12 | C12 | C16 | H162 | 67.9° | 57.6° |
| H12 | C12 | C11 | H111 | 127.5° | 65.2° |
| H12 | C12 | C11 | H112 | 9.1° | 174.9° |
| H3 | N3 | C15 | H151 | 52.6° | 57.7° |
| H3 | N3 | C15 | H152 | 66.7° | 177.6° |
| H151 | C15 | C16 | H161 | 4.1° | 59.3° |
| H151 | C15 | C16 | H162 | 116.3° | 60.8° |
| H152 | C15 | C16 | H161 | 123.5° | 179.2° |
| H152 | C15 | C16 | H162 | 3.1° | 59.1° |
| H111 | C11 | N2 | H2 | 71.5° | 120.0° |
| H112 | C11 | N2 | H2 | 170.0° | 120.0° |
| H9 | C9 | C8 | H8 | 2.0° | 0.1° |
| HA | C1 | C2 | HB | 0.0° | 0.1° |
