EQ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C04 | doub | 1.37Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C07 | sing | 1.46Å | 1.40Å | Aromatic |
| C03 | C02 | doub | 1.41Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.34Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | N09 | sing | 1.38Å | 1.35Å | Aromatic |
| C08 | N09 | sing | 1.37Å | 1.34Å | Aromatic |
| N09 | C10 | sing | 1.46Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | O13 | doub | 1.21Å | 1.26Å | |
| C12 | O14 | sing | 1.34Å | 1.27Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C05 | C06 | 119.6° | 120.5° |
| C05 | C04 | C03 | 120.6° | 119.7° |
| C05 | C04 | H041 | 119.7° | 120.2° |
| C04 | C05 | H051 | 120.2° | 119.7° |
| C05 | C06 | C01 | 119.7° | 120.7° |
| C06 | C05 | H051 | 120.2° | 119.8° |
| C05 | C06 | H061 | 120.1° | 119.6° |
| C04 | C03 | C07 | 133.9° | 134.0° |
| C04 | C03 | C02 | 119.8° | 119.9° |
| C03 | C04 | H041 | 119.7° | 120.1° |
| C06 | C01 | C02 | 121.1° | 119.7° |
| C06 | C01 | H011 | 119.5° | 120.1° |
| C01 | C06 | H061 | 120.2° | 119.6° |
| C07 | C03 | C02 | 106.3° | 106.0° |
| C03 | C07 | C08 | 106.7° | 107.0° |
| C03 | C07 | H071 | 126.7° | 126.5° |
| C03 | C02 | C01 | 119.2° | 119.3° |
| C03 | C02 | N09 | 109.2° | 107.2° |
| C07 | C08 | N09 | 109.2° | 109.9° |
| C08 | C07 | H071 | 126.6° | 126.5° |
| C07 | C08 | H081 | 125.4° | 125.0° |
| C01 | C02 | N09 | 131.7° | 133.5° |
| C02 | C01 | H011 | 119.5° | 120.1° |
| C02 | N09 | C08 | 108.7° | 109.9° |
| C02 | N09 | C10 | 126.5° | 125.1° |
| C08 | N09 | C10 | 124.8° | 125.1° |
| N09 | C08 | H081 | 125.4° | 125.0° |
| N09 | C10 | C11 | 110.5° | 109.5° |
| N09 | C10 | H101 | 109.2° | 109.5° |
| N09 | C10 | H102 | 109.3° | 109.5° |
| C10 | C11 | C12 | 113.2° | 109.5° |
| C11 | C10 | H101 | 109.2° | 109.5° |
| C11 | C10 | H102 | 109.2° | 109.5° |
| C10 | C11 | H112 | 108.5° | 109.5° |
| C10 | C11 | H111 | 108.6° | 109.5° |
| C11 | C12 | O13 | 120.7° | 120.0° |
| C11 | C12 | O14 | 119.8° | 120.0° |
| C12 | C11 | H112 | 108.5° | 109.4° |
| C12 | C11 | H111 | 108.5° | 109.4° |
| O13 | C12 | O14 | 119.5° | 120.0° |
| C12 | O14 | H1 | 109.5° | 117.0° |
| H101 | C10 | H102 | 109.4° | 109.4° |
| H112 | C11 | H111 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C04 | C05 | C06 | C01 | 0.2° | 0.4° |
| C05 | C04 | C03 | C07 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.1° | 0.1° |
| C04 | C05 | C06 | H061 | 179.8° | 179.9° |
| C06 | C05 | C04 | C03 | 0.2° | 0.1° |
| C05 | C06 | C01 | H061 | 180.0° | 179.6° |
| C05 | C06 | C01 | C02 | 0.1° | 0.4° |
| C05 | C06 | C01 | H011 | 180.0° | 179.9° |
| C06 | C05 | C04 | H041 | 179.8° | 179.8° |
| C04 | C03 | C07 | C02 | 179.9° | 179.9° |
| C04 | C03 | C07 | C08 | 179.9° | 179.9° |
| C04 | C03 | C02 | C01 | 0.4° | 0.0° |
| C04 | C03 | C02 | N09 | 179.6° | 180.0° |
| C03 | C04 | C05 | H051 | 179.8° | 180.0° |
| C04 | C03 | C07 | H071 | 0.1° | 0.0° |
| C06 | C01 | C02 | C03 | 0.3° | 0.2° |
| C06 | C01 | C02 | H011 | 180.0° | 179.7° |
| C06 | C01 | C02 | N09 | 179.4° | 179.7° |
| C01 | C06 | C05 | H051 | 179.7° | 179.7° |
| C03 | C07 | C08 | H071 | 180.0° | 179.9° |
| C07 | C03 | C02 | C01 | 179.7° | 180.0° |
| C07 | C03 | C02 | N09 | 0.5° | 0.0° |
| C03 | C07 | C08 | N09 | 0.1° | 0.1° |
| C07 | C03 | C04 | H041 | 0.0° | 0.0° |
| C03 | C07 | C08 | H081 | 179.9° | 179.9° |
| C02 | C03 | C07 | C08 | 0.2° | 0.0° |
| C03 | C02 | C01 | N09 | 179.0° | 180.0° |
| C03 | C02 | N09 | C08 | 0.6° | 0.1° |
| C03 | C02 | N09 | C10 | 179.6° | 180.0° |
| C03 | C02 | C01 | H011 | 179.7° | 179.9° |
| C02 | C03 | C04 | H041 | 179.9° | 180.0° |
| C02 | C03 | C07 | H071 | 179.8° | 179.9° |
| C07 | C08 | N09 | C02 | 0.4° | 0.1° |
| C07 | C08 | N09 | H081 | 180.0° | 179.9° |
| C07 | C08 | N09 | C10 | 179.8° | 180.0° |
| C01 | C02 | N09 | C08 | 179.7° | 180.0° |
| C01 | C02 | N09 | C10 | 0.5° | 0.0° |
| C02 | C01 | C06 | H061 | 179.9° | 180.0° |
| C02 | N09 | C08 | C10 | 179.8° | 179.9° |
| C02 | N09 | C10 | C11 | 56.0° | 85.0° |
| C02 | N09 | C10 | H101 | 176.2° | 154.9° |
| C02 | N09 | C10 | H102 | 64.1° | 35.0° |
| N09 | C02 | C01 | H011 | 0.6° | 0.0° |
| C02 | N09 | C08 | H081 | 179.6° | 179.9° |
| C08 | N09 | C10 | C11 | 124.2° | 95.0° |
| C08 | N09 | C10 | H101 | 4.1° | 25.0° |
| C08 | N09 | C10 | H102 | 115.6° | 144.9° |
| N09 | C08 | C07 | H071 | 179.9° | 180.0° |
| N09 | C10 | C11 | H101 | 120.2° | 120.0° |
| N09 | C10 | C11 | H102 | 120.2° | 120.0° |
| N09 | C10 | C11 | C12 | 123.8° | 180.0° |
| N09 | C10 | H101 | H102 | 119.6° | 120.0° |
| C10 | N09 | C08 | H081 | 0.2° | 0.1° |
| N09 | C10 | C11 | H112 | 115.6° | 60.0° |
| N09 | C10 | C11 | H111 | 3.3° | 60.0° |
| C10 | C11 | C12 | H112 | 120.6° | 120.0° |
| C10 | C11 | C12 | H111 | 120.6° | 120.0° |
| C10 | C11 | C12 | O13 | 75.5° | 0.0° |
| C10 | C11 | C12 | O14 | 105.7° | 180.0° |
| C11 | C10 | H101 | H102 | 119.5° | 120.0° |
| C10 | C11 | H112 | H111 | 118.3° | 120.0° |
| C11 | C12 | O13 | O14 | 178.8° | 180.0° |
| C12 | C11 | C10 | H101 | 3.7° | 60.0° |
| C12 | C11 | C10 | H102 | 116.0° | 60.0° |
| C12 | C11 | H112 | H111 | 118.3° | 120.0° |
| C11 | C12 | O14 | H1 | 178.7° | 180.0° |
| O13 | C12 | C11 | H112 | 45.1° | 120.0° |
| O13 | C12 | C11 | H111 | 163.9° | 120.0° |
| O13 | C12 | O14 | H1 | 0.0° | 0.0° |
| O14 | C12 | C11 | H112 | 133.7° | 60.0° |
| O14 | C12 | C11 | H111 | 14.8° | 60.0° |
| H101 | C10 | C11 | H112 | 124.2° | 179.9° |
| H101 | C10 | C11 | H111 | 116.9° | 60.0° |
| H102 | C10 | C11 | H112 | 4.5° | 60.0° |
| H102 | C10 | C11 | H111 | 123.4° | 179.9° |
| H011 | C01 | C06 | H061 | 0.0° | 0.3° |
| H041 | C04 | C05 | H051 | 0.3° | 0.1° |
| H051 | C05 | C06 | H061 | 0.2° | 0.1° |
| H071 | C07 | C08 | H081 | 0.2° | 0.2° |
