4CR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4A | C4A | doub | 1.21Å | 1.23Å | |
| C4A | N4 | sing | 1.35Å | 1.33Å | |
| C4A | O4 | sing | 1.35Å | 1.45Å | |
| N4 | C4B | sing | 1.47Å | 1.46Å | |
| N4 | CN4 | sing | 1.46Å | 1.46Å | |
| C4B | C4C | sing | 1.53Å | 1.51Å | |
| C4B | H4B1 | sing | 1.09Å | 1.11Å | |
| C4B | H4B2 | sing | 1.09Å | 1.11Å | |
| C4C | H4C1 | sing | 1.09Å | 1.11Å | |
| C4C | H4C2 | sing | 1.09Å | 1.11Å | |
| C4C | H4C3 | sing | 1.09Å | 1.11Å | |
| CN4 | HN41 | sing | 1.09Å | 1.12Å | |
| CN4 | HN42 | sing | 1.09Å | 1.12Å | |
| CN4 | HN43 | sing | 1.09Å | 1.12Å | |
| O4 | C4 | sing | 1.36Å | 1.38Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.54Å | 1.54Å | |
| C2 | H2C1 | sing | 1.09Å | 1.12Å | |
| C2 | H2C2 | sing | 1.09Å | 1.12Å | |
| C1 | C9 | sing | 1.54Å | 1.54Å | |
| C1 | H1C1 | sing | 1.09Å | 1.11Å | |
| C1 | H1C2 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C9 | N10 | sing | 1.46Å | 1.47Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| N10 | C10 | sing | 1.47Å | 1.27Å | |
| N10 | C11 | doub | 1.30Å | 1.28Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.47Å | 1.48Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.33Å | 1.35Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.10Å | |
| C13 | H132 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4A | C4A | N4 | 123.1° | 120.0° |
| O4A | C4A | O4 | 118.3° | 120.0° |
| N4 | C4A | O4 | 118.0° | 120.0° |
| C4A | N4 | C4B | 122.6° | 120.0° |
| C4A | N4 | CN4 | 121.6° | 120.0° |
| C4A | O4 | C4 | 121.7° | 120.0° |
| C4B | N4 | CN4 | 115.4° | 120.0° |
| N4 | C4B | C4C | 111.1° | 109.5° |
| N4 | C4B | H4B1 | 111.6° | 109.5° |
| N4 | C4B | H4B2 | 111.6° | 109.4° |
| N4 | CN4 | HN41 | 121.6° | 109.5° |
| N4 | CN4 | HN42 | 107.9° | 109.5° |
| N4 | CN4 | HN43 | 107.9° | 109.5° |
| C4C | C4B | H4B1 | 111.6° | 109.5° |
| C4C | C4B | H4B2 | 111.6° | 109.5° |
| C4B | C4C | H4C1 | 111.1° | 109.5° |
| C4B | C4C | H4C2 | 111.6° | 109.5° |
| C4B | C4C | H4C3 | 111.6° | 109.5° |
| H4B1 | C4B | H4B2 | 98.8° | 109.5° |
| H4C1 | C4C | H4C2 | 111.6° | 109.5° |
| H4C1 | C4C | H4C3 | 111.6° | 109.4° |
| H4C2 | C4C | H4C3 | 98.8° | 109.4° |
| HN41 | CN4 | HN42 | 107.9° | 109.4° |
| HN41 | CN4 | HN43 | 107.9° | 109.5° |
| HN42 | CN4 | HN43 | 101.9° | 109.5° |
| O4 | C4 | C3 | 120.9° | 119.9° |
| O4 | C4 | C5 | 119.7° | 120.0° |
| C3 | C4 | C5 | 118.0° | 120.1° |
| C4 | C3 | C2 | 127.1° | 130.4° |
| C4 | C3 | C8 | 121.6° | 119.8° |
| C4 | C5 | C6 | 119.6° | 119.9° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C2 | C3 | C8 | 111.2° | 109.8° |
| C3 | C2 | C1 | 102.8° | 105.2° |
| C3 | C2 | H2C1 | 114.7° | 110.4° |
| C3 | C2 | H2C2 | 114.7° | 110.1° |
| C3 | C8 | C7 | 120.2° | 119.9° |
| C3 | C8 | C9 | 112.1° | 109.8° |
| C1 | C2 | H2C1 | 114.8° | 110.3° |
| C1 | C2 | H2C2 | 114.7° | 110.3° |
| C2 | C1 | C9 | 107.7° | 102.4° |
| C2 | C1 | H1C1 | 112.9° | 110.8° |
| C2 | C1 | H1C2 | 112.9° | 110.9° |
| H2C1 | C2 | H2C2 | 95.8° | 110.4° |
| C9 | C1 | H1C1 | 112.8° | 110.8° |
| C9 | C1 | H1C2 | 112.9° | 110.8° |
| C1 | C9 | C8 | 102.3° | 105.2° |
| C1 | C9 | N10 | 109.7° | 110.4° |
| C1 | C9 | H9 | 109.8° | 110.3° |
| H1C1 | C1 | H1C2 | 97.6° | 110.8° |
| C6 | C5 | H5 | 120.2° | 120.1° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C7 | C6 | H6 | 119.7° | 120.0° |
| C6 | C7 | C8 | 118.3° | 120.3° |
| C6 | C7 | H7 | 120.8° | 119.9° |
| C8 | C7 | H7 | 120.9° | 119.8° |
| C7 | C8 | C9 | 127.0° | 130.4° |
| C8 | C9 | N10 | 115.1° | 110.4° |
| C8 | C9 | H9 | 109.9° | 110.3° |
| N10 | C9 | H9 | 109.8° | 110.3° |
| C9 | N10 | C10 | 120.0° | 120.0° |
| C9 | N10 | C11 | 119.8° | 120.0° |
| C10 | N10 | C11 | 119.7° | 120.0° |
| N10 | C10 | H101 | 120.0° | 109.4° |
| N10 | C10 | H102 | 108.4° | 109.5° |
| N10 | C10 | H103 | 108.4° | 109.4° |
| N10 | C11 | C12 | 122.8° | 120.0° |
| N10 | C11 | H11 | 118.6° | 120.0° |
| H101 | C10 | H102 | 108.4° | 109.5° |
| H101 | C10 | H103 | 108.5° | 109.5° |
| H102 | C10 | H103 | 101.5° | 109.5° |
| C12 | C11 | H11 | 118.6° | 120.0° |
| C11 | C12 | C13 | 126.0° | 120.0° |
| C11 | C12 | H12 | 117.0° | 120.0° |
| C13 | C12 | H12 | 117.0° | 120.0° |
| C12 | C13 | H131 | 126.0° | 120.0° |
| C12 | C13 | H132 | 117.0° | 120.0° |
| H131 | C13 | H132 | 116.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4A | C4A | N4 | O4 | 170.6° | 179.9° |
| O4A | C4A | N4 | C4B | 3.4° | 0.1° |
| O4A | C4A | N4 | CN4 | 169.1° | 180.0° |
| O4A | C4A | O4 | C4 | 10.7° | 7.3° |
| C4A | N4 | C4B | CN4 | 172.9° | 180.0° |
| C4A | N4 | C4B | C4C | 110.7° | 90.0° |
| C4A | N4 | C4B | H4B1 | 14.6° | 150.0° |
| C4A | N4 | C4B | H4B2 | 124.0° | 30.0° |
| C4A | N4 | CN4 | HN41 | 180.0° | 0.1° |
| C4A | N4 | CN4 | HN42 | 54.7° | 120.0° |
| C4A | N4 | CN4 | HN43 | 54.7° | 120.0° |
| N4 | C4A | O4 | C4 | 160.4° | 172.8° |
| O4 | C4A | N4 | C4B | 174.0° | 180.0° |
| O4 | C4A | N4 | CN4 | 1.5° | 0.1° |
| C4A | O4 | C4 | C3 | 124.8° | 173.2° |
| C4A | O4 | C4 | C5 | 69.0° | 6.7° |
| N4 | C4B | C4C | H4B1 | 125.2° | 120.0° |
| N4 | C4B | C4C | H4B2 | 125.3° | 119.9° |
| N4 | C4B | H4B1 | H4B2 | 117.5° | 119.9° |
| N4 | C4B | C4C | H4C1 | 180.0° | 180.0° |
| N4 | C4B | C4C | H4C2 | 54.8° | 60.0° |
| N4 | C4B | C4C | H4C3 | 54.7° | 60.0° |
| C4B | N4 | CN4 | HN41 | 7.0° | 180.0° |
| C4B | N4 | CN4 | HN42 | 118.2° | 60.0° |
| C4B | N4 | CN4 | HN43 | 132.3° | 59.9° |
| CN4 | N4 | C4B | C4C | 76.4° | 90.0° |
| CN4 | N4 | C4B | H4B1 | 158.3° | 30.0° |
| CN4 | N4 | C4B | H4B2 | 48.9° | 150.0° |
| N4 | CN4 | HN41 | HN42 | 125.3° | 120.0° |
| N4 | CN4 | HN41 | HN43 | 125.3° | 120.1° |
| N4 | CN4 | HN42 | HN43 | 113.5° | 120.0° |
| C4C | C4B | H4B1 | H4B2 | 117.5° | 120.1° |
| C4B | C4C | H4C1 | H4C2 | 125.2° | 120.0° |
| C4B | C4C | H4C1 | H4C3 | 125.3° | 120.0° |
| C4B | C4C | H4C2 | H4C3 | 117.5° | 120.0° |
| H4B1 | C4B | C4C | H4C1 | 54.8° | 60.0° |
| H4B1 | C4B | C4C | H4C2 | 180.0° | 60.0° |
| H4B1 | C4B | C4C | H4C3 | 70.5° | 180.0° |
| H4B2 | C4B | C4C | H4C1 | 54.7° | 60.0° |
| H4B2 | C4B | C4C | H4C2 | 70.5° | 179.9° |
| H4B2 | C4B | C4C | H4C3 | 180.0° | 60.0° |
| H4C1 | C4C | H4C2 | H4C3 | 117.5° | 120.0° |
| HN41 | CN4 | HN42 | HN43 | 113.5° | 120.0° |
| O4 | C4 | C3 | C5 | 166.4° | 179.8° |
| O4 | C4 | C3 | C2 | 5.8° | 0.5° |
| O4 | C4 | C3 | C8 | 178.8° | 179.8° |
| O4 | C4 | C5 | C6 | 174.6° | 180.0° |
| O4 | C4 | C5 | H5 | 5.4° | 0.1° |
| C4 | C3 | C2 | C8 | 175.8° | 179.3° |
| C4 | C3 | C2 | C1 | 179.5° | 162.5° |
| C4 | C3 | C2 | H2C1 | 55.2° | 43.4° |
| C4 | C3 | C2 | H2C2 | 54.3° | 78.7° |
| C3 | C4 | C5 | C6 | 8.0° | 0.2° |
| C3 | C4 | C5 | H5 | 172.0° | 179.8° |
| C4 | C3 | C8 | C7 | 4.5° | 0.4° |
| C4 | C3 | C8 | C9 | 166.6° | 179.7° |
| C5 | C4 | C3 | C2 | 172.2° | 179.6° |
| C5 | C4 | C3 | C8 | 12.3° | 0.4° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 4.0° | 0.1° |
| C4 | C5 | C6 | H6 | 176.0° | 180.0° |
| C3 | C2 | C1 | H2C1 | 125.2° | 119.1° |
| C3 | C2 | C1 | H2C2 | 125.2° | 118.7° |
| C3 | C2 | H2C1 | H2C2 | 120.6° | 122.0° |
| C3 | C2 | C1 | C9 | 14.8° | 26.1° |
| C3 | C2 | C1 | H1C1 | 110.5° | 92.1° |
| C3 | C2 | C1 | H1C2 | 140.0° | 144.4° |
| C2 | C3 | C8 | C7 | 179.4° | 179.8° |
| C2 | C3 | C8 | C9 | 9.5° | 0.3° |
| C8 | C3 | C2 | C1 | 3.7° | 16.8° |
| C8 | C3 | C2 | H2C1 | 128.9° | 135.8° |
| C8 | C3 | C2 | H2C2 | 121.6° | 102.0° |
| C3 | C8 | C9 | C1 | 18.2° | 17.4° |
| C3 | C8 | C7 | C6 | 7.7° | 0.2° |
| C3 | C8 | C7 | C9 | 169.6° | 179.8° |
| C3 | C8 | C7 | H7 | 172.3° | 179.7° |
| C3 | C8 | C9 | N10 | 137.1° | 136.4° |
| C3 | C8 | C9 | H9 | 98.4° | 101.5° |
| C1 | C2 | H2C1 | H2C2 | 120.7° | 122.1° |
| C2 | C1 | C9 | H1C1 | 125.2° | 118.2° |
| C2 | C1 | C9 | H1C2 | 125.2° | 118.3° |
| C2 | C1 | H1C1 | H1C2 | 118.8° | 123.5° |
| C2 | C1 | C9 | C8 | 19.8° | 26.3° |
| C2 | C1 | C9 | N10 | 142.4° | 145.3° |
| C2 | C1 | C9 | H9 | 96.8° | 92.6° |
| H2C1 | C2 | C1 | C9 | 140.0° | 145.2° |
| H2C1 | C2 | C1 | H1C1 | 14.8° | 27.0° |
| H2C1 | C2 | C1 | H1C2 | 94.8° | 96.5° |
| H2C2 | C2 | C1 | C9 | 110.5° | 92.6° |
| H2C2 | C2 | C1 | H1C1 | 124.3° | 149.2° |
| H2C2 | C2 | C1 | H1C2 | 14.8° | 25.6° |
| C9 | C1 | H1C1 | H1C2 | 118.8° | 123.5° |
| C1 | C9 | C8 | C7 | 171.5° | 162.8° |
| C1 | C9 | C8 | N10 | 118.9° | 119.0° |
| C1 | C9 | C8 | H9 | 116.6° | 118.9° |
| C1 | C9 | N10 | H9 | 120.8° | 122.0° |
| C1 | C9 | N10 | C10 | 79.7° | 57.3° |
| C1 | C9 | N10 | C11 | 92.7° | 122.8° |
| H1C1 | C1 | C9 | C8 | 105.5° | 91.9° |
| H1C1 | C1 | C9 | N10 | 17.2° | 27.1° |
| H1C1 | C1 | C9 | H9 | 137.9° | 149.2° |
| H1C2 | C1 | C9 | C8 | 145.0° | 144.6° |
| H1C2 | C1 | C9 | N10 | 92.3° | 96.4° |
| H1C2 | C1 | C9 | H9 | 28.4° | 25.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 11.9° | 0.0° |
| C5 | C6 | C7 | H7 | 168.1° | 180.0° |
| H5 | C5 | C6 | C7 | 176.0° | 180.0° |
| H5 | C5 | C6 | H6 | 4.0° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 177.3° | 180.0° |
| H6 | C6 | C7 | C8 | 168.1° | 180.0° |
| H6 | C6 | C7 | H7 | 11.9° | 0.1° |
| C7 | C8 | C9 | N10 | 52.6° | 43.8° |
| C7 | C8 | C9 | H9 | 71.9° | 78.3° |
| H7 | C7 | C8 | C9 | 2.7° | 0.1° |
| C8 | C9 | N10 | H9 | 124.6° | 122.1° |
| C8 | C9 | N10 | C10 | 35.0° | 58.5° |
| C8 | C9 | N10 | C11 | 152.6° | 121.4° |
| C9 | N10 | C10 | C11 | 172.4° | 179.9° |
| C9 | N10 | C10 | H101 | 180.0° | 3.1° |
| C9 | N10 | C10 | H102 | 54.8° | 123.2° |
| C9 | N10 | C10 | H103 | 54.7° | 116.8° |
| C9 | N10 | C11 | C12 | 165.1° | 177.5° |
| C9 | N10 | C11 | H11 | 14.9° | 2.6° |
| H9 | C9 | N10 | C10 | 159.6° | 179.4° |
| H9 | C9 | N10 | C11 | 28.0° | 0.7° |
| N10 | C10 | H101 | H102 | 125.2° | 120.0° |
| N10 | C10 | H101 | H103 | 125.3° | 119.9° |
| N10 | C10 | H102 | H103 | 114.1° | 120.0° |
| C10 | N10 | C11 | C12 | 22.4° | 2.4° |
| C10 | N10 | C11 | H11 | 157.6° | 177.5° |
| C11 | N10 | C10 | H101 | 7.6° | 176.8° |
| C11 | N10 | C10 | H102 | 132.8° | 56.7° |
| C11 | N10 | C10 | H103 | 117.7° | 63.3° |
| N10 | C11 | C12 | H11 | 180.0° | 180.0° |
| N10 | C11 | C12 | C13 | 172.1° | 175.7° |
| N10 | C11 | C12 | H12 | 7.9° | 4.3° |
| H101 | C10 | H102 | H103 | 114.1° | 120.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H131 | 180.0° | 180.0° |
| C11 | C12 | C13 | H132 | 0.0° | 0.0° |
| H11 | C11 | C12 | C13 | 7.9° | 4.3° |
| H11 | C11 | C12 | H12 | 172.1° | 175.7° |
| C12 | C13 | H131 | H132 | 180.0° | 179.9° |
| H12 | C12 | C13 | H131 | 0.0° | 0.0° |
| H12 | C12 | C13 | H132 | 180.0° | 179.9° |
