IQM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| C03 | N02 | sing | 1.47Å | 1.45Å | |
| C04 | C03 | sing | 1.51Å | 1.53Å | |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.48Å | 1.50Å | |
| C11 | C10 | doub | 1.35Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.44Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| F15 | C14 | sing | 1.35Å | 1.37Å | |
| C16 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| N19 | C18 | sing | 1.35Å | 1.45Å | |
| O20 | C18 | doub | 1.22Å | 1.20Å | |
| C18 | C17 | sing | 1.48Å | 1.52Å | |
| C21 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| O22 | C21 | sing | 1.35Å | 1.36Å | Aromatic |
| C06 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | O22 | sing | 1.35Å | 1.32Å | Aromatic |
| C12 | C21 | sing | 1.41Å | 1.39Å | Aromatic |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| 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 | H111 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N02 | H021 | sing | 1.01Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N19 | H192 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 106.8° | 111.0° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.4° | 109.4° |
| C01 | N02 | H021 | 110.1° | 111.0° |
| N02 | C03 | C04 | 109.9° | 109.5° |
| N02 | C03 | H032 | 109.4° | 109.4° |
| N02 | C03 | H031 | 109.4° | 109.4° |
| C03 | N02 | H021 | 110.1° | 111.0° |
| C03 | C04 | C05 | 120.0° | 119.8° |
| C03 | C04 | C07 | 119.8° | 119.9° |
| C04 | C03 | H032 | 109.4° | 109.5° |
| C04 | C03 | H031 | 109.4° | 109.5° |
| C06 | C05 | C04 | 120.2° | 120.1° |
| C05 | C06 | C09 | 119.0° | 119.8° |
| C06 | C05 | H051 | 119.9° | 119.9° |
| C05 | C06 | H061 | 120.5° | 120.1° |
| C05 | C04 | C07 | 120.2° | 120.3° |
| C04 | C05 | H051 | 119.9° | 119.9° |
| C04 | C07 | C08 | 119.5° | 120.2° |
| C04 | C07 | H071 | 120.2° | 119.9° |
| C07 | C08 | C09 | 120.3° | 119.9° |
| C08 | C07 | H071 | 120.3° | 119.9° |
| C07 | C08 | H081 | 119.9° | 120.1° |
| C08 | C09 | C10 | 119.5° | 120.1° |
| C08 | C09 | C06 | 120.7° | 119.7° |
| C09 | C08 | H081 | 119.9° | 120.1° |
| C09 | C10 | C11 | 128.2° | 125.1° |
| C10 | C09 | C06 | 119.5° | 120.1° |
| C09 | C10 | O22 | 120.9° | 125.1° |
| C10 | C11 | C12 | 106.0° | 106.0° |
| C11 | C10 | O22 | 110.8° | 109.8° |
| C10 | C11 | H111 | 127.0° | 127.0° |
| C11 | C12 | C13 | 136.0° | 134.1° |
| C11 | C12 | C21 | 104.3° | 105.6° |
| C12 | C11 | H111 | 127.0° | 127.0° |
| C12 | C13 | C14 | 119.1° | 119.9° |
| C13 | C12 | C21 | 119.8° | 120.3° |
| C12 | C13 | H131 | 120.5° | 120.1° |
| C13 | C14 | F15 | 118.5° | 119.7° |
| C13 | C14 | C16 | 121.8° | 120.4° |
| C14 | C13 | H131 | 120.5° | 120.1° |
| F15 | C14 | C16 | 119.6° | 119.8° |
| C14 | C16 | C17 | 119.2° | 120.5° |
| C14 | C16 | H161 | 120.4° | 119.7° |
| C16 | C17 | C18 | 119.1° | 120.1° |
| C16 | C17 | C21 | 119.9° | 119.7° |
| C17 | C16 | H161 | 120.4° | 119.8° |
| N19 | C18 | O20 | 120.8° | 120.1° |
| N19 | C18 | C17 | 121.2° | 120.0° |
| C18 | N19 | H191 | 120.0° | 120.0° |
| C18 | N19 | H192 | 120.0° | 120.0° |
| O20 | C18 | C17 | 118.0° | 119.9° |
| C18 | C17 | C21 | 121.0° | 120.1° |
| C17 | C21 | O22 | 128.8° | 133.2° |
| C17 | C21 | C12 | 120.2° | 119.2° |
| C21 | O22 | C10 | 108.0° | 110.9° |
| O22 | C21 | C12 | 110.9° | 107.6° |
| C09 | C06 | H061 | 120.5° | 120.1° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H191 | N19 | H192 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H021 | 119.6° | 124.0° |
| C01 | N02 | C03 | C04 | 69.9° | 180.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H012 | 120.0° | 119.9° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | N02 | C03 | H032 | 170.0° | 60.0° |
| C01 | N02 | C03 | H031 | 50.2° | 60.0° |
| N02 | C03 | C04 | H032 | 120.0° | 120.0° |
| N02 | C03 | C04 | H031 | 120.1° | 120.0° |
| N02 | C03 | C04 | C05 | 39.0° | 90.0° |
| N02 | C03 | C04 | C07 | 141.0° | 90.3° |
| C03 | N02 | C01 | H013 | 180.0° | 60.0° |
| C03 | N02 | C01 | H011 | 60.0° | 60.0° |
| C03 | N02 | C01 | H012 | 60.0° | 180.0° |
| N02 | C03 | H032 | H031 | 119.9° | 120.0° |
| C03 | C04 | C05 | C06 | 179.5° | 180.0° |
| C03 | C04 | C05 | C07 | 180.0° | 179.7° |
| C03 | C04 | C07 | C08 | 179.1° | 179.9° |
| C04 | C03 | H032 | H031 | 119.8° | 120.1° |
| C03 | C04 | C05 | H051 | 0.5° | 0.0° |
| C03 | C04 | C07 | H071 | 1.0° | 0.0° |
| C04 | C03 | N02 | H021 | 49.7° | 56.0° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | C07 | 0.5° | 0.3° |
| C05 | C06 | C09 | C08 | 4.5° | 0.3° |
| C05 | C06 | C09 | C10 | 177.5° | 180.0° |
| C05 | C06 | C09 | H061 | 180.0° | 180.0° |
| C05 | C04 | C07 | C08 | 0.9° | 0.2° |
| C04 | C05 | C06 | C09 | 2.2° | 0.0° |
| C05 | C04 | C03 | H032 | 81.0° | 150.0° |
| C05 | C04 | C03 | H031 | 159.1° | 29.9° |
| C04 | C05 | C06 | H061 | 177.8° | 180.0° |
| C05 | C04 | C07 | H071 | 179.0° | 179.7° |
| C04 | C07 | C08 | H071 | 180.0° | 179.9° |
| C04 | C07 | C08 | C09 | 3.2° | 0.2° |
| C07 | C04 | C03 | H032 | 99.0° | 29.7° |
| C07 | C04 | C03 | H031 | 20.9° | 149.8° |
| C07 | C04 | C05 | H051 | 179.5° | 179.8° |
| C04 | C07 | C08 | H081 | 176.8° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.8° |
| C07 | C08 | C09 | C10 | 178.0° | 179.9° |
| C07 | C08 | C09 | C06 | 5.1° | 0.4° |
| C08 | C09 | C10 | C06 | 173.1° | 179.7° |
| C08 | C09 | C10 | C11 | 157.8° | 0.6° |
| C08 | C09 | C10 | O22 | 25.1° | 179.7° |
| C08 | C09 | C06 | H061 | 175.5° | 179.7° |
| C09 | C08 | C07 | H071 | 176.8° | 179.9° |
| C09 | C10 | C11 | O22 | 177.3° | 179.7° |
| C09 | C10 | C11 | C12 | 178.4° | 180.0° |
| C09 | C10 | O22 | C21 | 178.7° | 179.9° |
| C10 | C09 | C06 | H061 | 2.5° | 0.0° |
| C10 | C09 | C08 | H081 | 2.0° | 0.1° |
| C09 | C10 | C11 | H111 | 1.5° | 0.1° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C11 | C10 | O22 | C21 | 1.1° | 0.4° |
| C11 | C10 | C09 | C06 | 29.1° | 179.7° |
| C10 | C11 | C12 | C21 | 0.7° | 0.1° |
| C11 | C12 | C13 | C21 | 179.4° | 179.9° |
| C11 | C12 | C13 | C14 | 178.7° | 180.0° |
| C11 | C12 | C21 | C17 | 179.0° | 180.0° |
| C11 | C12 | C21 | O22 | 0.0° | 0.2° |
| C12 | C11 | C10 | O22 | 1.1° | 0.3° |
| C11 | C12 | C13 | H131 | 1.3° | 0.0° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | F15 | 179.6° | 180.0° |
| C12 | C13 | C14 | C16 | 1.4° | 0.0° |
| C13 | C12 | C21 | C17 | 0.5° | 0.1° |
| C13 | C12 | C21 | O22 | 179.6° | 179.8° |
| C13 | C12 | C11 | H111 | 0.1° | 0.1° |
| C13 | C14 | F15 | C16 | 178.3° | 179.9° |
| C13 | C14 | C16 | C17 | 2.0° | 0.1° |
| C14 | C13 | C12 | C21 | 0.7° | 0.0° |
| C13 | C14 | C16 | H161 | 178.0° | 179.9° |
| F15 | C14 | C16 | C17 | 179.8° | 180.0° |
| F15 | C14 | C13 | H131 | 0.4° | 0.0° |
| F15 | C14 | C16 | H161 | 0.2° | 0.2° |
| C14 | C16 | C17 | H161 | 180.0° | 179.8° |
| C14 | C16 | C17 | C18 | 178.5° | 180.0° |
| C14 | C16 | C17 | C21 | 1.8° | 0.1° |
| C16 | C14 | C13 | H131 | 178.6° | 180.0° |
| C16 | C17 | C18 | N19 | 172.4° | 0.0° |
| C16 | C17 | C18 | O20 | 6.9° | 180.0° |
| C16 | C17 | C18 | C21 | 179.7° | 179.9° |
| C16 | C17 | C21 | O22 | 180.0° | 179.7° |
| C16 | C17 | C21 | C12 | 1.1° | 0.1° |
| N19 | C18 | O20 | C17 | 179.3° | 180.0° |
| N19 | C18 | C17 | C21 | 7.9° | 180.0° |
| C18 | N19 | H191 | H192 | 180.0° | 180.0° |
| O20 | C18 | C17 | C21 | 172.8° | 0.0° |
| O20 | C18 | N19 | H191 | 0.0° | 180.0° |
| O20 | C18 | N19 | H192 | 180.0° | 0.1° |
| C18 | C17 | C21 | O22 | 0.4° | 0.2° |
| C18 | C17 | C21 | C12 | 179.2° | 180.0° |
| C18 | C17 | C16 | H161 | 1.5° | 0.1° |
| C17 | C18 | N19 | H191 | 179.3° | 0.0° |
| C17 | C18 | N19 | H192 | 0.7° | 179.9° |
| C17 | C21 | O22 | C12 | 178.9° | 179.8° |
| C17 | C21 | O22 | C10 | 179.6° | 179.9° |
| C21 | C17 | C16 | H161 | 178.2° | 179.9° |
| C06 | C09 | C10 | O22 | 147.9° | 0.0° |
| C09 | C06 | C05 | H051 | 177.8° | 180.0° |
| C06 | C09 | C08 | H081 | 175.0° | 179.8° |
| C10 | O22 | C21 | C12 | 0.7° | 0.3° |
| O22 | C10 | C11 | H111 | 178.9° | 179.8° |
| C21 | C12 | C11 | H111 | 179.3° | 180.0° |
| C21 | C12 | C13 | H131 | 179.4° | 180.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.1° |
| H013 | C01 | N02 | H021 | 60.4° | 64.0° |
| H011 | C01 | N02 | H021 | 59.6° | 176.1° |
| H012 | C01 | N02 | H021 | 179.6° | 56.0° |
| H032 | C03 | N02 | H021 | 70.4° | 64.0° |
| H031 | C03 | N02 | H021 | 169.7° | 176.0° |
| H051 | C05 | C06 | H061 | 2.2° | 0.0° |
| H071 | C07 | C08 | H081 | 3.2° | 0.1° |
