7JR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C5 | sing | 1.48Å | 1.50Å | |
| C5 | C6 | doub | 1.36Å | 1.37Å | |
| C5 | C4 | sing | 1.41Å | 1.39Å | |
| C6 | N1 | sing | 1.36Å | 1.35Å | |
| C4 | C3 | doub | 1.36Å | 1.39Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.35Å | 1.33Å | |
| C3 | C2 | sing | 1.41Å | 1.39Å | |
| C3 | O9 | sing | 1.36Å | 1.36Å | |
| C2 | O8 | doub | 1.22Å | 1.35Å | |
| C4 | H41 | sing | 1.08Å | 1.08Å | |
| C6 | H61 | sing | 1.08Å | 1.08Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| O9 | H91 | sing | 0.97Å | 0.95Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 120.5° | 120.1° |
| C14 | C13 | C12 | 119.4° | 120.3° |
| C14 | C13 | H131 | 120.3° | 119.9° |
| C13 | C14 | H141 | 119.7° | 120.0° |
| C14 | C15 | C10 | 120.4° | 119.9° |
| C14 | C15 | H151 | 119.8° | 120.1° |
| C15 | C14 | H141 | 119.8° | 119.9° |
| C13 | C12 | C11 | 119.3° | 120.1° |
| C12 | C13 | H131 | 120.3° | 119.8° |
| C13 | C12 | H121 | 120.3° | 120.0° |
| C15 | C10 | C11 | 119.0° | 119.8° |
| C15 | C10 | C5 | 120.5° | 120.1° |
| C10 | C15 | H151 | 119.8° | 120.1° |
| C12 | C11 | C10 | 121.4° | 119.9° |
| C12 | C11 | H111 | 119.3° | 120.0° |
| C11 | C12 | H121 | 120.4° | 120.0° |
| C11 | C10 | C5 | 120.5° | 120.1° |
| C10 | C11 | H111 | 119.3° | 120.1° |
| C10 | C5 | C6 | 121.5° | 120.1° |
| C10 | C5 | C4 | 119.2° | 120.1° |
| C6 | C5 | C4 | 119.3° | 119.7° |
| C5 | C6 | N1 | 120.9° | 120.7° |
| C5 | C6 | H61 | 119.6° | 119.6° |
| C5 | C4 | C3 | 119.6° | 119.1° |
| C5 | C4 | H41 | 120.2° | 120.4° |
| C6 | N1 | C7 | 119.2° | 119.6° |
| C6 | N1 | C2 | 120.6° | 120.9° |
| N1 | C6 | H61 | 119.5° | 119.7° |
| C4 | C3 | C2 | 118.1° | 119.4° |
| C4 | C3 | O9 | 123.8° | 120.3° |
| C3 | C4 | H41 | 120.2° | 120.5° |
| C7 | N1 | C2 | 120.2° | 119.5° |
| N1 | C7 | H71 | 109.5° | 109.4° |
| N1 | C7 | H72 | 109.4° | 109.5° |
| N1 | C7 | H73 | 109.5° | 109.5° |
| N1 | C2 | C3 | 121.5° | 120.2° |
| N1 | C2 | O8 | 119.9° | 119.9° |
| C2 | C3 | O9 | 118.1° | 120.3° |
| C3 | C2 | O8 | 118.7° | 119.9° |
| C3 | O9 | H91 | 109.5° | 114.0° |
| H71 | C7 | H72 | 109.5° | 109.4° |
| H71 | C7 | H73 | 109.4° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H141 | 180.0° | 179.3° |
| C14 | C13 | C12 | H131 | 180.0° | 179.5° |
| C13 | C14 | C15 | C10 | 0.1° | 0.5° |
| C14 | C13 | C12 | C11 | 1.1° | 0.5° |
| C13 | C14 | C15 | H151 | 179.9° | 179.5° |
| C14 | C13 | C12 | H121 | 178.9° | 180.0° |
| C15 | C14 | C13 | C12 | 0.7° | 0.8° |
| C14 | C15 | C10 | H151 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.1° | 0.0° |
| C14 | C15 | C10 | C5 | 179.8° | 179.7° |
| C15 | C14 | C13 | H131 | 179.3° | 179.7° |
| C13 | C12 | C11 | H121 | 180.0° | 179.5° |
| C13 | C12 | C11 | C10 | 0.9° | 0.0° |
| C13 | C12 | C11 | H111 | 179.1° | 180.0° |
| C12 | C13 | C14 | H141 | 179.3° | 180.0° |
| C15 | C10 | C11 | C12 | 0.3° | 0.2° |
| C15 | C10 | C11 | C5 | 179.6° | 179.7° |
| C15 | C10 | C5 | C6 | 32.2° | 64.7° |
| C15 | C10 | C5 | C4 | 148.0° | 115.3° |
| C15 | C10 | C11 | H111 | 179.7° | 179.7° |
| C10 | C15 | C14 | H141 | 179.9° | 179.8° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | C5 | 179.3° | 180.0° |
| C11 | C12 | C13 | H131 | 178.9° | 180.0° |
| C11 | C10 | C5 | C6 | 148.2° | 115.0° |
| C11 | C10 | C5 | C4 | 31.6° | 65.0° |
| C11 | C10 | C15 | H151 | 179.9° | 180.0° |
| C10 | C11 | C12 | H121 | 179.1° | 179.5° |
| C10 | C5 | C6 | C4 | 179.8° | 180.0° |
| C10 | C5 | C6 | N1 | 178.8° | 180.0° |
| C10 | C5 | C4 | C3 | 179.2° | 179.7° |
| C10 | C5 | C4 | H41 | 0.8° | 0.0° |
| C10 | C5 | C6 | H61 | 1.2° | 0.0° |
| C5 | C10 | C15 | H151 | 0.2° | 0.3° |
| C5 | C10 | C11 | H111 | 0.6° | 0.0° |
| C5 | C6 | N1 | H61 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.6° | 0.3° |
| C5 | C6 | N1 | C7 | 179.6° | 179.9° |
| C5 | C6 | N1 | C2 | 0.2° | 0.2° |
| C6 | C5 | C4 | H41 | 179.4° | 180.0° |
| C4 | C5 | C6 | N1 | 1.0° | 0.1° |
| C5 | C4 | C3 | H41 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.9° | 0.3° |
| C5 | C4 | C3 | O9 | 179.9° | 180.0° |
| C4 | C5 | C6 | H61 | 179.0° | 180.0° |
| C6 | N1 | C7 | C2 | 179.8° | 179.7° |
| C6 | N1 | C2 | C3 | 1.8° | 0.3° |
| C6 | N1 | C2 | O8 | 177.8° | 179.7° |
| C6 | N1 | C7 | H71 | 180.0° | 179.7° |
| C6 | N1 | C7 | H72 | 60.0° | 60.3° |
| C6 | N1 | C7 | H73 | 60.0° | 59.7° |
| C4 | C3 | C2 | N1 | 2.2° | 0.0° |
| C4 | C3 | C2 | O9 | 179.2° | 179.7° |
| C4 | C3 | C2 | O8 | 177.5° | 180.0° |
| C4 | C3 | O9 | H91 | 178.3° | 180.0° |
| C7 | N1 | C2 | C3 | 178.0° | 180.0° |
| C7 | N1 | C2 | O8 | 2.4° | 0.0° |
| C7 | N1 | C6 | H61 | 0.4° | 0.0° |
| N1 | C7 | H71 | H72 | 120.0° | 119.9° |
| N1 | C7 | H71 | H73 | 120.0° | 120.0° |
| N1 | C7 | H72 | H73 | 120.0° | 120.1° |
| N1 | C2 | C3 | O8 | 179.6° | 180.0° |
| N1 | C2 | C3 | O9 | 178.6° | 179.7° |
| C2 | N1 | C6 | H61 | 179.8° | 179.7° |
| C2 | N1 | C7 | H71 | 0.2° | 0.0° |
| C2 | N1 | C7 | H72 | 120.2° | 120.0° |
| C2 | N1 | C7 | H73 | 119.8° | 120.0° |
| C2 | C3 | C4 | H41 | 179.1° | 180.0° |
| C2 | C3 | O9 | H91 | 0.9° | 0.3° |
| O9 | C3 | C2 | O8 | 1.8° | 0.3° |
| O9 | C3 | C4 | H41 | 0.1° | 0.3° |
| H71 | C7 | H72 | H73 | 120.0° | 120.0° |
| H131 | C13 | C12 | H121 | 1.1° | 0.5° |
| H131 | C13 | C14 | H141 | 0.7° | 0.5° |
| H151 | C15 | C14 | H141 | 0.1° | 0.2° |
| H111 | C11 | C12 | H121 | 0.9° | 0.6° |
