FRM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | doub | 1.41Å | 1.37Å | Aromatic |
| C3 | N10 | sing | 1.36Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C13 | sing | 1.47Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N10 | C11 | doub | 1.30Å | 1.31Å | Aromatic |
| C11 | N12 | sing | 1.36Å | 1.31Å | Aromatic |
| C11 | C17 | sing | 1.51Å | 1.50Å | |
| N12 | C13 | sing | 1.35Å | 1.31Å | Aromatic |
| N12 | H12 | sing | 0.97Å | 1.02Å | |
| C13 | O14 | doub | 1.22Å | 1.20Å | |
| C17 | C20 | sing | 1.53Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C20 | C23 | sing | 1.53Å | 1.49Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C23 | N26 | sing | 1.47Å | 1.46Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| N26 | C29 | sing | 1.47Å | 1.46Å | |
| N26 | C33 | sing | 1.47Å | 1.41Å | |
| C29 | C30 | sing | 1.50Å | 1.49Å | |
| C29 | H291 | sing | 1.09Å | 1.11Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å | |
| C30 | C31 | doub | 1.32Å | 1.31Å | |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| C31 | C32 | sing | 1.51Å | 1.51Å | |
| C31 | C40 | sing | 1.48Å | 1.47Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C32 | H321 | sing | 1.09Å | 1.11Å | |
| C32 | H322 | sing | 1.09Å | 1.12Å | |
| C33 | H331 | sing | 1.09Å | 1.12Å | |
| C33 | H332 | sing | 1.09Å | 1.11Å | |
| C40 | C42 | doub | 1.40Å | 1.38Å | Aromatic |
| C40 | C46 | sing | 1.39Å | 1.40Å | Aromatic |
| C42 | C43 | sing | 1.38Å | 1.37Å | Aromatic |
| C42 | H42 | sing | 1.08Å | 1.10Å | |
| C43 | C44 | doub | 1.39Å | 1.38Å | Aromatic |
| C43 | H43 | sing | 1.08Å | 1.10Å | |
| C44 | C45 | sing | 1.38Å | 1.35Å | Aromatic |
| C44 | F1 | sing | 1.35Å | 1.32Å | |
| C45 | C46 | doub | 1.38Å | 1.35Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.10Å | |
| C46 | H46 | sing | 1.08Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H73 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.1° | 120.8° |
| C2 | C1 | H1 | 118.2° | 119.6° |
| C1 | C2 | C3 | 116.6° | 119.7° |
| C1 | C2 | C7 | 120.6° | 120.2° |
| C6 | C1 | H1 | 121.7° | 119.6° |
| C1 | C6 | C5 | 123.5° | 120.6° |
| C1 | C6 | H6 | 119.5° | 119.7° |
| C3 | C2 | C7 | 122.8° | 120.1° |
| C2 | C3 | C4 | 122.5° | 119.3° |
| C2 | C3 | N10 | 118.2° | 121.7° |
| C2 | C7 | H71 | 108.2° | 109.6° |
| C2 | C7 | H72 | 120.7° | 109.5° |
| C2 | C7 | H73 | 108.2° | 109.5° |
| C4 | C3 | N10 | 119.2° | 119.0° |
| C3 | C4 | C5 | 123.2° | 120.1° |
| C3 | C4 | C13 | 114.7° | 117.9° |
| C3 | N10 | C11 | 124.1° | 121.7° |
| C5 | C4 | C13 | 121.8° | 122.0° |
| C4 | C5 | C6 | 114.0° | 119.5° |
| C4 | C5 | H5 | 122.6° | 120.3° |
| C4 | C13 | N12 | 120.3° | 117.4° |
| C4 | C13 | O14 | 120.0° | 121.3° |
| C6 | C5 | H5 | 123.4° | 120.2° |
| C5 | C6 | H6 | 117.1° | 119.7° |
| N10 | C11 | N12 | 117.6° | 123.4° |
| N10 | C11 | C17 | 118.7° | 118.3° |
| N12 | C11 | C17 | 122.3° | 118.3° |
| C11 | N12 | C13 | 121.7° | 120.6° |
| C11 | N12 | H12 | 118.9° | 119.7° |
| C11 | C17 | C20 | 114.0° | 109.5° |
| C11 | C17 | H171 | 110.6° | 109.5° |
| C11 | C17 | H172 | 110.5° | 109.5° |
| C13 | N12 | H12 | 119.3° | 119.7° |
| N12 | C13 | O14 | 119.6° | 121.3° |
| C20 | C17 | H171 | 110.6° | 109.4° |
| C20 | C17 | H172 | 110.6° | 109.6° |
| C17 | C20 | C23 | 114.1° | 109.4° |
| C17 | C20 | H201 | 110.5° | 109.4° |
| C17 | C20 | H202 | 110.5° | 109.5° |
| H171 | C17 | H172 | 99.7° | 109.4° |
| C23 | C20 | H201 | 110.5° | 109.5° |
| C23 | C20 | H202 | 110.5° | 109.5° |
| C20 | C23 | N26 | 105.0° | 109.5° |
| C20 | C23 | H231 | 113.9° | 109.5° |
| C20 | C23 | H232 | 113.9° | 109.5° |
| H201 | C20 | H202 | 99.8° | 109.4° |
| N26 | C23 | H231 | 113.9° | 109.5° |
| N26 | C23 | H232 | 113.9° | 109.4° |
| C23 | N26 | C29 | 116.1° | 106.7° |
| C23 | N26 | C33 | 114.3° | 106.7° |
| H231 | C23 | H232 | 96.6° | 109.4° |
| C29 | N26 | C33 | 108.5° | 106.7° |
| N26 | C29 | C30 | 108.4° | 110.7° |
| N26 | C29 | H291 | 112.6° | 109.2° |
| N26 | C29 | H292 | 112.6° | 109.2° |
| N26 | C33 | C32 | 108.4° | 108.7° |
| N26 | C33 | H331 | 112.6° | 109.5° |
| N26 | C33 | H332 | 112.6° | 109.6° |
| C30 | C29 | H291 | 112.6° | 109.3° |
| C30 | C29 | H292 | 112.6° | 109.3° |
| C29 | C30 | C31 | 124.4° | 122.8° |
| C29 | C30 | H30 | 124.5° | 118.6° |
| H291 | C29 | H292 | 97.8° | 109.2° |
| C31 | C30 | H30 | 111.1° | 118.6° |
| C30 | C31 | C32 | 118.0° | 121.7° |
| C30 | C31 | C40 | 122.9° | 119.2° |
| C32 | C31 | C40 | 118.0° | 119.1° |
| C31 | C32 | C33 | 113.2° | 109.3° |
| C31 | C32 | H321 | 110.8° | 109.5° |
| C31 | C32 | H322 | 110.8° | 109.5° |
| C31 | C40 | C42 | 125.0° | 120.1° |
| C31 | C40 | C46 | 114.2° | 120.2° |
| C33 | C32 | H321 | 110.8° | 109.5° |
| C33 | C32 | H322 | 110.8° | 109.5° |
| C32 | C33 | H331 | 112.6° | 109.6° |
| C32 | C33 | H332 | 112.6° | 109.6° |
| H321 | C32 | H322 | 99.5° | 109.5° |
| H331 | C33 | H332 | 97.8° | 109.8° |
| C42 | C40 | C46 | 119.7° | 119.8° |
| C40 | C42 | C43 | 116.2° | 119.9° |
| C40 | C42 | H42 | 122.3° | 120.1° |
| C40 | C46 | C45 | 124.2° | 119.9° |
| C40 | C46 | H46 | 119.6° | 120.1° |
| C43 | C42 | H42 | 121.6° | 120.0° |
| C42 | C43 | C44 | 121.0° | 120.1° |
| C42 | C43 | H43 | 119.3° | 119.9° |
| C44 | C43 | H43 | 119.7° | 120.0° |
| C43 | C44 | C45 | 124.4° | 120.3° |
| C43 | C44 | F1 | 120.8° | 119.9° |
| C45 | C44 | F1 | 114.4° | 119.9° |
| C44 | C45 | C46 | 114.2° | 120.1° |
| C44 | C45 | H45 | 122.8° | 120.0° |
| C46 | C45 | H45 | 123.0° | 119.9° |
| C45 | C46 | H46 | 116.1° | 120.0° |
| H71 | C7 | H72 | 108.2° | 109.5° |
| H71 | C7 | H73 | 101.7° | 109.4° |
| H72 | C7 | H73 | 108.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C7 | 178.9° | 179.8° |
| C1 | C2 | C3 | C4 | 1.9° | 0.4° |
| C1 | C2 | C3 | N10 | 174.7° | 179.6° |
| C2 | C1 | C6 | C5 | 1.3° | 0.0° |
| C2 | C1 | C6 | H6 | 178.7° | 179.9° |
| C1 | C2 | C7 | H71 | 54.7° | 89.9° |
| C1 | C2 | C7 | H72 | 180.0° | 150.0° |
| C1 | C2 | C7 | H73 | 54.7° | 30.1° |
| C6 | C1 | C2 | C3 | 0.6° | 0.2° |
| C6 | C1 | C2 | C7 | 178.3° | 180.0° |
| C1 | C6 | C5 | C4 | 1.9° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 178.1° | 180.0° |
| H1 | C1 | C2 | C3 | 179.3° | 179.8° |
| H1 | C1 | C2 | C7 | 1.7° | 0.0° |
| H1 | C1 | C6 | C5 | 178.7° | 179.9° |
| H1 | C1 | C6 | H6 | 1.3° | 0.1° |
| C2 | C3 | C4 | N10 | 176.6° | 179.2° |
| C2 | C3 | C4 | C5 | 1.3° | 0.5° |
| C2 | C3 | C4 | C13 | 175.5° | 179.7° |
| C2 | C3 | N10 | C11 | 167.1° | 179.8° |
| C3 | C2 | C7 | H71 | 126.4° | 90.3° |
| C3 | C2 | C7 | H72 | 1.1° | 29.8° |
| C3 | C2 | C7 | H73 | 124.2° | 149.7° |
| C7 | C2 | C3 | C4 | 177.0° | 179.8° |
| C7 | C2 | C3 | N10 | 6.4° | 0.6° |
| C2 | C7 | H71 | H72 | 132.3° | 120.1° |
| C2 | C7 | H71 | H73 | 113.8° | 120.0° |
| C2 | C7 | H72 | H73 | 125.3° | 119.9° |
| C3 | C4 | C5 | C13 | 173.7° | 179.8° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C3 | C4 | C5 | H5 | 179.4° | 179.8° |
| C4 | C3 | N10 | C11 | 9.6° | 0.6° |
| C3 | C4 | C13 | N12 | 12.3° | 0.2° |
| C3 | C4 | C13 | O14 | 170.6° | 179.8° |
| N10 | C3 | C4 | C5 | 175.2° | 179.7° |
| N10 | C3 | C4 | C13 | 1.1° | 0.5° |
| C3 | N10 | C11 | N12 | 4.4° | 0.4° |
| C3 | N10 | C11 | C17 | 171.2° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 178.1° | 180.0° |
| C5 | C4 | C13 | N12 | 161.9° | 180.0° |
| C5 | C4 | C13 | O14 | 15.2° | 0.0° |
| C13 | C4 | C5 | C6 | 173.1° | 179.9° |
| C13 | C4 | C5 | H5 | 6.9° | 0.0° |
| C4 | C13 | N12 | C11 | 18.5° | 0.1° |
| C4 | C13 | N12 | O14 | 177.1° | 179.9° |
| C4 | C13 | N12 | H12 | 161.5° | 179.9° |
| H5 | C5 | C6 | H6 | 1.9° | 0.2° |
| N10 | C11 | N12 | C17 | 166.4° | 179.9° |
| N10 | C11 | N12 | C13 | 10.0° | 0.0° |
| N10 | C11 | N12 | H12 | 170.1° | 179.8° |
| N10 | C11 | C17 | C20 | 149.3° | 0.1° |
| N10 | C11 | C17 | H171 | 24.0° | 119.9° |
| N10 | C11 | C17 | H172 | 85.4° | 120.1° |
| C11 | N12 | C13 | H12 | 180.0° | 179.9° |
| C11 | N12 | C13 | O14 | 164.4° | 180.0° |
| N12 | C11 | C17 | C20 | 44.5° | 180.0° |
| N12 | C11 | C17 | H171 | 169.8° | 60.0° |
| N12 | C11 | C17 | H172 | 80.8° | 60.0° |
| C17 | C11 | N12 | C13 | 156.4° | 179.9° |
| C17 | C11 | N12 | H12 | 23.6° | 0.1° |
| C11 | C17 | C20 | H171 | 125.3° | 120.0° |
| C11 | C17 | C20 | H172 | 125.2° | 120.0° |
| C11 | C17 | H171 | H172 | 116.4° | 120.0° |
| C11 | C17 | C20 | C23 | 109.6° | 180.0° |
| C11 | C17 | C20 | H201 | 125.1° | 60.0° |
| C11 | C17 | C20 | H202 | 15.6° | 60.0° |
| H12 | N12 | C13 | O14 | 15.6° | 0.1° |
| C20 | C17 | H171 | H172 | 116.4° | 120.1° |
| C17 | C20 | C23 | H201 | 125.2° | 120.0° |
| C17 | C20 | C23 | H202 | 125.2° | 120.1° |
| C17 | C20 | H201 | H202 | 116.4° | 120.1° |
| C17 | C20 | C23 | N26 | 71.1° | 180.0° |
| C17 | C20 | C23 | H231 | 163.7° | 60.0° |
| C17 | C20 | C23 | H232 | 54.2° | 60.0° |
| H171 | C17 | C20 | C23 | 15.7° | 60.0° |
| H171 | C17 | C20 | H201 | 109.6° | 180.0° |
| H171 | C17 | C20 | H202 | 140.9° | 60.0° |
| H172 | C17 | C20 | C23 | 125.1° | 60.0° |
| H172 | C17 | C20 | H201 | 0.1° | 60.0° |
| H172 | C17 | C20 | H202 | 109.6° | 180.0° |
| C23 | C20 | H201 | H202 | 116.4° | 120.0° |
| C20 | C23 | N26 | H231 | 125.3° | 120.1° |
| C20 | C23 | N26 | H232 | 125.3° | 120.0° |
| C20 | C23 | H231 | H232 | 119.8° | 120.0° |
| C20 | C23 | N26 | C29 | 132.3° | 66.3° |
| C20 | C23 | N26 | C33 | 100.3° | 180.0° |
| H201 | C20 | C23 | N26 | 54.2° | 60.0° |
| H201 | C20 | C23 | H231 | 71.1° | 180.0° |
| H201 | C20 | C23 | H232 | 179.4° | 60.0° |
| H202 | C20 | C23 | N26 | 163.7° | 60.0° |
| H202 | C20 | C23 | H231 | 38.4° | 60.1° |
| H202 | C20 | C23 | H232 | 71.0° | 179.9° |
| N26 | C23 | H231 | H232 | 119.8° | 119.9° |
| C23 | N26 | C29 | C33 | 130.3° | 113.8° |
| C23 | N26 | C29 | C30 | 69.9° | 168.9° |
| C23 | N26 | C29 | H291 | 55.4° | 70.8° |
| C23 | N26 | C29 | H292 | 164.9° | 48.5° |
| C23 | N26 | C33 | C32 | 60.7° | 173.6° |
| C23 | N26 | C33 | H331 | 174.0° | 66.7° |
| C23 | N26 | C33 | H332 | 64.6° | 53.8° |
| H231 | C23 | N26 | C29 | 102.5° | 53.7° |
| H231 | C23 | N26 | C33 | 25.0° | 60.0° |
| H232 | C23 | N26 | C29 | 7.0° | 173.7° |
| H232 | C23 | N26 | C33 | 134.4° | 60.0° |
| N26 | C29 | C30 | H291 | 125.3° | 120.3° |
| N26 | C29 | C30 | H292 | 125.3° | 120.3° |
| N26 | C29 | H291 | H292 | 118.6° | 119.3° |
| N26 | C29 | C30 | C31 | 26.8° | 20.3° |
| N26 | C29 | C30 | H30 | 153.3° | 159.8° |
| C29 | N26 | C33 | C32 | 70.6° | 72.6° |
| C29 | N26 | C33 | H331 | 54.7° | 47.1° |
| C29 | N26 | C33 | H332 | 164.2° | 167.6° |
| C33 | N26 | C29 | C30 | 60.4° | 55.1° |
| C33 | N26 | C29 | H291 | 174.3° | 175.4° |
| C33 | N26 | C29 | H292 | 64.8° | 65.2° |
| N26 | C33 | C32 | C31 | 44.6° | 50.9° |
| N26 | C33 | C32 | H331 | 125.3° | 119.7° |
| N26 | C33 | C32 | H332 | 125.3° | 119.8° |
| N26 | C33 | C32 | H321 | 80.7° | 170.8° |
| N26 | C33 | C32 | H322 | 169.8° | 69.1° |
| N26 | C33 | H331 | H332 | 118.6° | 120.4° |
| C30 | C29 | H291 | H292 | 118.5° | 119.5° |
| C29 | C30 | C31 | H30 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 3.3° | 0.2° |
| C29 | C30 | C31 | C40 | 164.7° | 179.9° |
| H291 | C29 | C30 | C31 | 152.0° | 140.6° |
| H291 | C29 | C30 | H30 | 28.0° | 39.5° |
| H292 | C29 | C30 | C31 | 98.5° | 100.0° |
| H292 | C29 | C30 | H30 | 81.5° | 79.9° |
| C30 | C31 | C32 | C40 | 168.6° | 180.0° |
| C30 | C31 | C32 | C33 | 11.4° | 15.3° |
| C30 | C31 | C32 | H321 | 113.9° | 135.2° |
| C30 | C31 | C32 | H322 | 136.7° | 104.7° |
| C30 | C31 | C40 | C42 | 16.9° | 60.0° |
| C30 | C31 | C40 | C46 | 175.5° | 120.2° |
| H30 | C30 | C31 | C32 | 176.8° | 179.9° |
| H30 | C30 | C31 | C40 | 15.2° | 0.0° |
| C31 | C32 | C33 | H321 | 125.3° | 120.0° |
| C31 | C32 | C33 | H322 | 125.3° | 119.9° |
| C31 | C32 | H321 | H322 | 116.7° | 120.1° |
| C31 | C32 | C33 | H331 | 80.7° | 68.8° |
| C31 | C32 | C33 | H332 | 169.8° | 170.6° |
| C32 | C31 | C40 | C42 | 151.0° | 120.0° |
| C32 | C31 | C40 | C46 | 16.6° | 59.8° |
| C40 | C31 | C32 | C33 | 157.2° | 164.8° |
| C40 | C31 | C32 | H321 | 77.5° | 44.8° |
| C40 | C31 | C32 | H322 | 31.9° | 75.3° |
| C31 | C40 | C42 | C46 | 167.0° | 179.8° |
| C31 | C40 | C42 | C43 | 163.7° | 179.9° |
| C31 | C40 | C42 | H42 | 16.3° | 0.0° |
| C31 | C40 | C46 | C45 | 160.7° | 179.7° |
| C31 | C40 | C46 | H46 | 19.3° | 0.2° |
| C33 | C32 | H321 | H322 | 116.7° | 120.1° |
| C32 | C33 | H331 | H332 | 118.5° | 120.4° |
| H321 | C32 | C33 | H331 | 154.0° | 51.1° |
| H321 | C32 | C33 | H332 | 44.6° | 69.4° |
| H322 | C32 | C33 | H331 | 44.5° | 171.2° |
| H322 | C32 | C33 | H332 | 64.9° | 50.7° |
| C40 | C42 | C43 | H42 | 180.0° | 179.9° |
| C40 | C42 | C43 | C44 | 1.3° | 0.0° |
| C40 | C42 | C43 | H43 | 178.7° | 180.0° |
| C42 | C40 | C46 | C45 | 7.6° | 0.5° |
| C42 | C40 | C46 | H46 | 172.4° | 180.0° |
| C46 | C40 | C42 | C43 | 3.3° | 0.3° |
| C46 | C40 | C42 | H42 | 176.7° | 179.8° |
| C40 | C46 | C45 | C44 | 6.3° | 0.6° |
| C40 | C46 | C45 | H46 | 180.0° | 179.5° |
| C40 | C46 | C45 | H45 | 173.7° | 179.8° |
| C42 | C43 | C44 | H43 | 180.0° | 180.0° |
| C42 | C43 | C44 | C45 | 2.4° | 0.1° |
| C42 | C43 | C44 | F1 | 174.6° | 180.0° |
| H42 | C42 | C43 | C44 | 178.7° | 179.9° |
| H42 | C42 | C43 | H43 | 1.3° | 0.1° |
| C43 | C44 | C45 | F1 | 172.6° | 179.9° |
| C43 | C44 | C45 | C46 | 1.3° | 0.3° |
| C43 | C44 | C45 | H45 | 178.7° | 180.0° |
| H43 | C43 | C44 | C45 | 177.6° | 179.9° |
| H43 | C43 | C44 | F1 | 5.4° | 0.0° |
| C44 | C45 | C46 | H45 | 180.0° | 179.7° |
| C44 | C45 | C46 | H46 | 173.7° | 179.9° |
| F1 | C44 | C45 | C46 | 171.3° | 179.7° |
| F1 | C44 | C45 | H45 | 8.7° | 0.0° |
| H45 | C45 | C46 | H46 | 6.3° | 0.3° |
| H71 | C7 | H72 | H73 | 109.5° | 119.9° |
