4G5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C5 | sing | 1.48Å | 1.40Å | Aromatic |
| C5 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | N4 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.34Å | 1.33Å | Aromatic |
| N4 | C3 | sing | 1.37Å | 1.35Å | Aromatic |
| C3 | C15 | sing | 1.47Å | 1.55Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | O17 | sing | 1.35Å | 1.25Å | |
| C15 | O16 | doub | 1.22Å | 1.24Å | |
| C2 | C6 | sing | 1.48Å | 1.55Å | |
| C6 | O8 | doub | 1.22Å | 1.23Å | |
| C6 | N7 | sing | 1.35Å | 1.36Å | |
| N7 | C22 | sing | 1.46Å | 1.50Å | |
| N7 | C18 | sing | 1.46Å | 1.48Å | |
| C18 | C19 | sing | 1.51Å | 1.58Å | |
| C19 | O21 | doub | 1.21Å | 1.24Å | |
| C19 | N20 | sing | 1.35Å | 1.34Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| N20 | H202 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 119.8° | 119.8° |
| C10 | C11 | C12 | 120.7° | 120.2° |
| C11 | C10 | H10 | 120.1° | 120.1° |
| C10 | C11 | H11 | 119.6° | 119.9° |
| C10 | C9 | C14 | 119.8° | 119.7° |
| C10 | C9 | C5 | 120.1° | 120.1° |
| C9 | C10 | H10 | 120.1° | 120.1° |
| C11 | C12 | C13 | 119.2° | 120.3° |
| C12 | C11 | H11 | 119.6° | 119.9° |
| C11 | C12 | H12 | 120.4° | 119.8° |
| C12 | C13 | C14 | 120.4° | 120.1° |
| C13 | C12 | H12 | 120.4° | 119.9° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C13 | C14 | C9 | 120.0° | 119.9° |
| C14 | C13 | H13 | 119.8° | 119.9° |
| C13 | C14 | H14 | 120.0° | 120.1° |
| C14 | C9 | C5 | 119.9° | 120.2° |
| C9 | C14 | H14 | 120.0° | 120.1° |
| C9 | C5 | N1 | 120.7° | 125.4° |
| C9 | C5 | N4 | 130.2° | 125.4° |
| N1 | C5 | N4 | 109.0° | 109.3° |
| C5 | N1 | C2 | 109.2° | 109.5° |
| C5 | N4 | C3 | 107.1° | 107.2° |
| C5 | N4 | H4 | 126.4° | 126.3° |
| N1 | C2 | C3 | 107.2° | 107.6° |
| N1 | C2 | C6 | 119.1° | 126.2° |
| N4 | C3 | C15 | 126.6° | 126.8° |
| N4 | C3 | C2 | 107.3° | 106.4° |
| C3 | N4 | H4 | 126.5° | 126.5° |
| C15 | C3 | C2 | 126.1° | 126.8° |
| C3 | C15 | O17 | 120.9° | 120.0° |
| C3 | C15 | O16 | 118.1° | 120.0° |
| C3 | C2 | C6 | 133.7° | 126.2° |
| O17 | C15 | O16 | 120.8° | 120.0° |
| C15 | O17 | H17 | 109.5° | 117.0° |
| C2 | C6 | O8 | 119.5° | 120.0° |
| C2 | C6 | N7 | 116.8° | 120.0° |
| O8 | C6 | N7 | 123.3° | 120.0° |
| C6 | N7 | C22 | 118.8° | 120.0° |
| C6 | N7 | C18 | 120.0° | 120.0° |
| C22 | N7 | C18 | 121.2° | 120.0° |
| N7 | C22 | H221 | 109.5° | 109.4° |
| N7 | C22 | H222 | 109.5° | 109.5° |
| N7 | C22 | H223 | 109.5° | 109.5° |
| N7 | C18 | C19 | 109.8° | 109.4° |
| N7 | C18 | H181 | 109.3° | 109.5° |
| N7 | C18 | H182 | 109.3° | 109.5° |
| C18 | C19 | O21 | 123.3° | 120.0° |
| C18 | C19 | N20 | 114.2° | 120.0° |
| C19 | C18 | H181 | 109.3° | 109.4° |
| C19 | C18 | H182 | 109.3° | 109.5° |
| O21 | C19 | N20 | 122.5° | 120.0° |
| C19 | N20 | H201 | 109.4° | 120.0° |
| C19 | N20 | H202 | 125.3° | 120.0° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.4° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.8° | 109.5° |
| H201 | N20 | H202 | 125.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C9 | C14 | 3.8° | 0.0° |
| C11 | C10 | C9 | C5 | 178.2° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 2.3° | 0.0° |
| C10 | C9 | C14 | C13 | 2.9° | 0.0° |
| C10 | C9 | C14 | C5 | 174.5° | 180.0° |
| C10 | C9 | C5 | N1 | 148.0° | 0.1° |
| C10 | C9 | C5 | N4 | 28.4° | 179.7° |
| C9 | C10 | C11 | H11 | 177.7° | 180.0° |
| C10 | C9 | C14 | H14 | 177.1° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.8° | 0.1° |
| C12 | C11 | C10 | H10 | 177.7° | 179.7° |
| C11 | C12 | C13 | H13 | 179.2° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C9 | 0.6° | 0.0° |
| C13 | C12 | C11 | H11 | 180.0° | 179.9° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| C13 | C14 | C9 | H14 | 180.0° | 180.0° |
| C13 | C14 | C9 | C5 | 177.4° | 180.0° |
| C14 | C13 | C12 | H12 | 179.1° | 179.9° |
| C14 | C9 | C5 | N1 | 26.5° | 179.9° |
| C14 | C9 | C5 | N4 | 157.1° | 0.3° |
| C14 | C9 | C10 | H10 | 176.2° | 179.7° |
| C9 | C14 | C13 | H13 | 179.4° | 179.9° |
| C9 | C5 | N1 | N4 | 177.1° | 179.7° |
| C9 | C5 | N1 | C2 | 177.5° | 180.0° |
| C9 | C5 | N4 | C3 | 177.7° | 179.9° |
| C5 | C9 | C10 | H10 | 1.8° | 0.3° |
| C5 | C9 | C14 | H14 | 2.6° | 0.0° |
| C9 | C5 | N4 | H4 | 2.3° | 0.1° |
| N1 | C5 | N4 | C3 | 0.9° | 0.3° |
| C5 | N1 | C2 | C3 | 0.2° | 0.2° |
| C5 | N1 | C2 | C6 | 179.9° | 180.0° |
| N1 | C5 | N4 | H4 | 179.1° | 179.7° |
| N4 | C5 | N1 | C2 | 0.4° | 0.3° |
| C5 | N4 | C3 | H4 | 180.0° | 180.0° |
| C5 | N4 | C3 | C15 | 179.7° | 179.9° |
| C5 | N4 | C3 | C2 | 1.0° | 0.1° |
| N1 | C2 | C3 | N4 | 0.8° | 0.0° |
| N1 | C2 | C3 | C15 | 179.5° | 179.9° |
| N1 | C2 | C3 | C6 | 179.7° | 179.8° |
| N1 | C2 | C6 | O8 | 107.7° | 174.5° |
| N1 | C2 | C6 | N7 | 65.5° | 5.5° |
| N4 | C3 | C15 | C2 | 178.5° | 180.0° |
| N4 | C3 | C15 | O17 | 14.6° | 0.1° |
| N4 | C3 | C15 | O16 | 169.5° | 180.0° |
| N4 | C3 | C2 | C6 | 179.5° | 179.8° |
| C3 | C15 | O17 | O16 | 175.8° | 179.9° |
| C15 | C3 | C2 | C6 | 0.8° | 0.1° |
| C15 | C3 | N4 | H4 | 0.3° | 0.1° |
| C3 | C15 | O17 | H17 | 175.8° | 180.0° |
| C2 | C3 | C15 | O17 | 163.9° | 179.8° |
| C2 | C3 | C15 | O16 | 12.0° | 0.0° |
| C3 | C2 | C6 | O8 | 71.9° | 5.2° |
| C3 | C2 | C6 | N7 | 114.9° | 174.7° |
| C2 | C3 | N4 | H4 | 179.0° | 179.9° |
| O16 | C15 | O17 | H17 | 0.0° | 0.1° |
| C2 | C6 | O8 | N7 | 172.7° | 180.0° |
| C2 | C6 | N7 | C22 | 6.5° | 2.9° |
| C2 | C6 | N7 | C18 | 174.3° | 177.1° |
| O8 | C6 | N7 | C22 | 179.4° | 177.1° |
| O8 | C6 | N7 | C18 | 1.4° | 2.8° |
| C6 | N7 | C22 | C18 | 179.2° | 179.9° |
| C6 | N7 | C18 | C19 | 110.7° | 90.0° |
| C6 | N7 | C22 | H221 | 78.4° | 83.9° |
| C6 | N7 | C22 | H222 | 161.6° | 156.1° |
| C6 | N7 | C22 | H223 | 41.5° | 36.1° |
| C6 | N7 | C18 | H181 | 129.3° | 150.0° |
| C6 | N7 | C18 | H182 | 9.1° | 29.9° |
| C22 | N7 | C18 | C19 | 70.0° | 90.0° |
| N7 | C22 | H221 | H222 | 120.0° | 120.0° |
| N7 | C22 | H221 | H223 | 120.0° | 120.0° |
| N7 | C22 | H222 | H223 | 120.0° | 120.0° |
| C22 | N7 | C18 | H181 | 49.9° | 30.0° |
| C22 | N7 | C18 | H182 | 170.1° | 150.0° |
| N7 | C18 | C19 | H181 | 120.0° | 120.0° |
| N7 | C18 | C19 | H182 | 119.9° | 120.0° |
| N7 | C18 | C19 | O21 | 36.0° | 0.0° |
| N7 | C18 | C19 | N20 | 143.9° | 180.0° |
| C18 | N7 | C22 | H221 | 100.8° | 96.1° |
| C18 | N7 | C22 | H222 | 19.2° | 23.9° |
| C18 | N7 | C22 | H223 | 139.2° | 143.9° |
| N7 | C18 | H181 | H182 | 119.8° | 120.1° |
| C18 | C19 | O21 | N20 | 179.9° | 180.0° |
| C19 | C18 | H181 | H182 | 119.9° | 120.0° |
| C18 | C19 | N20 | H201 | 0.0° | 0.0° |
| C18 | C19 | N20 | H202 | 180.0° | 179.9° |
| O21 | C19 | C18 | H181 | 156.0° | 120.0° |
| O21 | C19 | C18 | H182 | 83.9° | 120.0° |
| O21 | C19 | N20 | H201 | 180.0° | 180.0° |
| O21 | C19 | N20 | H202 | 0.0° | 0.0° |
| N20 | C19 | C18 | H181 | 24.0° | 60.0° |
| N20 | C19 | C18 | H182 | 96.2° | 60.0° |
| C19 | N20 | H201 | H202 | 180.0° | 179.9° |
| H10 | C10 | C11 | H11 | 2.3° | 0.3° |
| H11 | C11 | C12 | H12 | 0.0° | 0.1° |
| H12 | C12 | C13 | H13 | 0.8° | 0.1° |
| H13 | C13 | C14 | H14 | 0.6° | 0.1° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
