9IM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| CL1 | C14 | sing | 1.74Å | 1.78Å | |
| C14 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.53Å | |
| F25 | C24 | sing | 1.35Å | 1.36Å | |
| O20 | C19 | doub | 1.22Å | 1.18Å | |
| C09 | F10 | sing | 1.35Å | 1.36Å | |
| C33 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C02 | C34 | sing | 1.51Å | 1.51Å | |
| C02 | C04 | sing | 1.51Å | 1.47Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C34 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.48Å | 1.53Å | |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | O05 | doub | 1.21Å | 1.18Å | |
| C04 | N06 | sing | 1.34Å | 1.45Å | |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | N06 | sing | 1.40Å | 1.52Å | |
| C19 | N21 | sing | 1.35Å | 1.45Å | |
| C24 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| N06 | C07 | sing | 1.47Å | 1.46Å | |
| N21 | C22 | sing | 1.47Å | 1.45Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| C23 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | F28 | sing | 1.35Å | 1.36Å | |
| C27 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | F31 | sing | 1.35Å | 1.36Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C13 | C12 | H121 | 120.1° | 120.0° |
| C12 | C13 | H131 | 119.9° | 120.0° |
| C13 | C14 | CL1 | 119.5° | 120.0° |
| C13 | C14 | C08 | 120.1° | 120.0° |
| C14 | C13 | H131 | 119.9° | 120.0° |
| C12 | C11 | C09 | 120.2° | 120.0° |
| C12 | C11 | H111 | 119.9° | 120.0° |
| C11 | C12 | H121 | 120.1° | 120.0° |
| CL1 | C14 | C08 | 120.4° | 120.0° |
| C14 | C08 | C09 | 119.8° | 120.0° |
| C14 | C08 | C07 | 119.8° | 120.0° |
| C11 | C09 | C08 | 120.0° | 120.0° |
| C11 | C09 | F10 | 119.6° | 120.0° |
| C09 | C11 | H111 | 119.9° | 120.0° |
| C03 | C02 | C34 | 109.7° | 110.5° |
| C03 | C02 | C04 | 109.7° | 110.1° |
| C03 | C02 | C01 | 110.3° | 110.6° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.4° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C09 | C08 | C07 | 120.4° | 120.0° |
| C08 | C09 | F10 | 120.4° | 120.0° |
| C08 | C07 | N06 | 109.3° | 109.5° |
| C08 | C07 | H071 | 109.5° | 109.5° |
| C08 | C07 | H072 | 109.5° | 109.5° |
| F25 | C24 | C26 | 120.4° | 120.0° |
| F25 | C24 | C23 | 119.6° | 120.0° |
| O20 | C19 | C18 | 121.1° | 120.0° |
| O20 | C19 | N21 | 121.3° | 120.0° |
| C32 | C33 | C34 | 120.2° | 120.1° |
| C33 | C32 | C18 | 119.7° | 119.7° |
| C33 | C32 | H321 | 120.2° | 120.2° |
| C32 | C33 | H331 | 119.9° | 119.9° |
| C33 | C34 | C02 | 132.2° | 132.7° |
| C33 | C34 | C16 | 120.0° | 121.0° |
| C34 | C33 | H331 | 119.9° | 120.0° |
| C32 | C18 | C19 | 121.2° | 120.0° |
| C32 | C18 | C17 | 120.2° | 120.0° |
| C18 | C32 | H321 | 120.1° | 120.1° |
| C34 | C02 | C04 | 108.3° | 104.1° |
| C34 | C02 | C01 | 109.6° | 110.5° |
| C02 | C34 | C16 | 107.8° | 106.3° |
| C04 | C02 | C01 | 109.2° | 110.9° |
| C02 | C04 | O05 | 126.0° | 126.4° |
| C02 | C04 | N06 | 107.7° | 107.1° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C34 | C16 | C17 | 119.8° | 119.1° |
| C34 | C16 | N06 | 108.1° | 110.2° |
| C19 | C18 | C17 | 118.6° | 120.0° |
| C18 | C19 | N21 | 117.6° | 120.0° |
| C18 | C17 | C16 | 120.2° | 120.0° |
| C18 | C17 | H171 | 119.9° | 120.0° |
| O05 | C04 | N06 | 126.3° | 126.5° |
| C04 | N06 | C16 | 108.1° | 112.3° |
| C04 | N06 | C07 | 125.6° | 123.8° |
| C17 | C16 | N06 | 132.1° | 130.7° |
| C16 | C17 | H171 | 119.9° | 120.0° |
| C16 | N06 | C07 | 126.3° | 123.9° |
| C19 | N21 | C22 | 121.9° | 120.0° |
| C19 | N21 | H211 | 119.0° | 120.0° |
| C26 | C24 | C23 | 120.1° | 120.0° |
| C24 | C26 | C27 | 120.0° | 120.0° |
| C24 | C26 | H261 | 120.0° | 120.0° |
| C24 | C23 | C22 | 118.3° | 120.0° |
| C24 | C23 | C30 | 120.2° | 120.0° |
| C26 | C27 | F28 | 119.8° | 120.0° |
| C26 | C27 | C29 | 120.0° | 120.0° |
| C27 | C26 | H261 | 120.0° | 120.0° |
| N06 | C07 | H071 | 109.5° | 109.5° |
| N06 | C07 | H072 | 109.5° | 109.5° |
| N21 | C22 | C23 | 106.6° | 109.5° |
| N21 | C22 | H222 | 110.2° | 109.4° |
| N21 | C22 | H221 | 110.2° | 109.5° |
| C22 | N21 | H211 | 119.0° | 120.0° |
| C22 | C23 | C30 | 121.5° | 119.9° |
| C23 | C22 | H222 | 110.2° | 109.4° |
| C23 | C22 | H221 | 110.2° | 109.5° |
| C23 | C30 | C29 | 119.8° | 120.0° |
| C23 | C30 | F31 | 119.9° | 120.0° |
| F28 | C27 | C29 | 120.2° | 120.0° |
| C27 | C29 | C30 | 119.9° | 120.0° |
| C27 | C29 | H291 | 120.0° | 120.0° |
| C29 | C30 | F31 | 120.3° | 120.0° |
| C30 | C29 | H291 | 120.0° | 120.0° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H031 | C03 | H033 | 109.5° | 109.5° |
| H032 | C03 | H033 | 109.5° | 109.4° |
| H071 | C07 | H072 | 109.5° | 109.4° |
| H222 | C22 | H221 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H131 | 180.0° | 179.9° |
| C13 | C12 | C11 | H121 | 180.0° | 179.9° |
| C12 | C13 | C14 | CL1 | 179.9° | 180.0° |
| C12 | C13 | C14 | C08 | 0.2° | 0.1° |
| C13 | C12 | C11 | C09 | 0.2° | 0.1° |
| C13 | C12 | C11 | H111 | 179.8° | 179.8° |
| C14 | C13 | C12 | C11 | 0.2° | 0.1° |
| C13 | C14 | CL1 | C08 | 179.9° | 179.9° |
| C13 | C14 | C08 | C09 | 0.3° | 0.1° |
| C13 | C14 | C08 | C07 | 180.0° | 180.0° |
| C14 | C13 | C12 | H121 | 179.8° | 180.0° |
| C12 | C11 | C09 | H111 | 180.0° | 179.7° |
| C12 | C11 | C09 | C08 | 0.2° | 0.0° |
| C12 | C11 | C09 | F10 | 179.9° | 179.7° |
| C11 | C12 | C13 | H131 | 179.8° | 180.0° |
| CL1 | C14 | C08 | C09 | 179.9° | 180.0° |
| CL1 | C14 | C08 | C07 | 0.1° | 0.1° |
| CL1 | C14 | C13 | H131 | 0.1° | 0.1° |
| C14 | C08 | C09 | C11 | 0.3° | 0.1° |
| C14 | C08 | C09 | C07 | 179.7° | 179.9° |
| C14 | C08 | C09 | F10 | 179.9° | 179.7° |
| C14 | C08 | C07 | N06 | 71.9° | 89.9° |
| C08 | C14 | C13 | H131 | 179.7° | 179.9° |
| C14 | C08 | C07 | H071 | 168.2° | 150.1° |
| C14 | C08 | C07 | H072 | 48.0° | 30.1° |
| C11 | C09 | C08 | F10 | 179.8° | 179.8° |
| C11 | C09 | C08 | C07 | 180.0° | 179.9° |
| C09 | C11 | C12 | H121 | 179.8° | 180.0° |
| C03 | C02 | C34 | C33 | 60.3° | 61.3° |
| C03 | C02 | C34 | C04 | 119.7° | 118.2° |
| C03 | C02 | C34 | C01 | 121.2° | 122.7° |
| C03 | C02 | C04 | C01 | 121.0° | 122.7° |
| C03 | C02 | C34 | C16 | 119.6° | 118.2° |
| C03 | C02 | C04 | O05 | 60.3° | 61.6° |
| C03 | C02 | C04 | N06 | 119.6° | 118.6° |
| C03 | C02 | C01 | H011 | 180.0° | 177.4° |
| C03 | C02 | C01 | H012 | 60.0° | 57.4° |
| C03 | C02 | C01 | H013 | 60.0° | 62.6° |
| C02 | C03 | H031 | H032 | 120.0° | 120.0° |
| C02 | C03 | H031 | H033 | 120.0° | 120.0° |
| C02 | C03 | H032 | H033 | 120.0° | 120.0° |
| C09 | C08 | C07 | N06 | 107.8° | 89.9° |
| C08 | C09 | C11 | H111 | 179.8° | 179.8° |
| C09 | C08 | C07 | H071 | 12.1° | 30.0° |
| C09 | C08 | C07 | H072 | 132.2° | 150.0° |
| C07 | C08 | C09 | F10 | 0.2° | 0.2° |
| C08 | C07 | N06 | C04 | 123.8° | 90.0° |
| C08 | C07 | N06 | C16 | 56.3° | 90.0° |
| C08 | C07 | N06 | H071 | 120.0° | 120.0° |
| C08 | C07 | N06 | H072 | 120.0° | 120.0° |
| C08 | C07 | H071 | H072 | 120.1° | 120.0° |
| F25 | C24 | C26 | C23 | 179.9° | 180.0° |
| F25 | C24 | C26 | C27 | 180.0° | 180.0° |
| F25 | C24 | C23 | C22 | 0.5° | 0.3° |
| F25 | C24 | C23 | C30 | 179.7° | 179.9° |
| F25 | C24 | C26 | H261 | 0.0° | 0.1° |
| O20 | C19 | C18 | C32 | 30.2° | 180.0° |
| O20 | C19 | C18 | N21 | 180.0° | 180.0° |
| O20 | C19 | C18 | C17 | 150.0° | 0.0° |
| O20 | C19 | N21 | C22 | 0.6° | 0.0° |
| O20 | C19 | N21 | H211 | 179.4° | 179.9° |
| F10 | C09 | C11 | H111 | 0.1° | 0.0° |
| C32 | C33 | C34 | H331 | 180.0° | 179.9° |
| C33 | C32 | C18 | H321 | 180.0° | 180.0° |
| C32 | C33 | C34 | C02 | 180.0° | 179.9° |
| C32 | C33 | C34 | C16 | 0.0° | 0.4° |
| C33 | C32 | C18 | C19 | 179.9° | 180.0° |
| C33 | C32 | C18 | C17 | 0.1° | 0.0° |
| C34 | C33 | C32 | C18 | 0.1° | 0.2° |
| C33 | C34 | C02 | C16 | 179.9° | 179.5° |
| C33 | C34 | C02 | C04 | 180.0° | 179.5° |
| C33 | C34 | C02 | C01 | 60.9° | 61.3° |
| C33 | C34 | C16 | C17 | 0.1° | 0.5° |
| C33 | C34 | C16 | N06 | 179.9° | 179.7° |
| C34 | C33 | C32 | H321 | 179.9° | 179.8° |
| C32 | C18 | C19 | C17 | 179.8° | 180.0° |
| C32 | C18 | C17 | C16 | 0.2° | 0.0° |
| C32 | C18 | C19 | N21 | 149.7° | 0.0° |
| C32 | C18 | C17 | H171 | 179.8° | 180.0° |
| C18 | C32 | C33 | H331 | 179.9° | 180.0° |
| C34 | C02 | C04 | C01 | 119.3° | 118.8° |
| C34 | C02 | C04 | O05 | 180.0° | 180.0° |
| C34 | C02 | C04 | N06 | 0.1° | 0.2° |
| C02 | C34 | C16 | C17 | 180.0° | 179.9° |
| C02 | C34 | C16 | N06 | 0.0° | 0.1° |
| C34 | C02 | C01 | H011 | 59.1° | 60.0° |
| C34 | C02 | C01 | H012 | 179.2° | 180.0° |
| C34 | C02 | C01 | H013 | 60.9° | 60.0° |
| C34 | C02 | C03 | H031 | 180.0° | 60.0° |
| C34 | C02 | C03 | H032 | 60.0° | 180.0° |
| C34 | C02 | C03 | H033 | 60.0° | 60.0° |
| C02 | C34 | C33 | H331 | 0.0° | 0.2° |
| C04 | C02 | C34 | C16 | 0.1° | 0.0° |
| C02 | C04 | O05 | N06 | 179.9° | 179.8° |
| C02 | C04 | N06 | C16 | 0.1° | 0.2° |
| C02 | C04 | N06 | C07 | 180.0° | 179.7° |
| C04 | C02 | C01 | H011 | 59.4° | 54.9° |
| C04 | C02 | C01 | H012 | 60.6° | 65.1° |
| C04 | C02 | C01 | H013 | 179.4° | 174.9° |
| C04 | C02 | C03 | H031 | 61.1° | 174.4° |
| C04 | C02 | C03 | H032 | 58.9° | 65.5° |
| C04 | C02 | C03 | H033 | 178.9° | 54.4° |
| C01 | C02 | C34 | C16 | 119.2° | 119.1° |
| C01 | C02 | C04 | O05 | 60.6° | 61.2° |
| C01 | C02 | C04 | N06 | 119.4° | 118.7° |
| C02 | C01 | H011 | H012 | 120.0° | 119.9° |
| C02 | C01 | H011 | H013 | 120.0° | 120.1° |
| C02 | C01 | H012 | H013 | 120.0° | 120.1° |
| C01 | C02 | C03 | H031 | 59.2° | 62.6° |
| C01 | C02 | C03 | H032 | 179.2° | 57.4° |
| C01 | C02 | C03 | H033 | 60.8° | 177.4° |
| C34 | C16 | C17 | C18 | 0.2° | 0.2° |
| C34 | C16 | N06 | C04 | 0.0° | 0.2° |
| C34 | C16 | C17 | N06 | 179.9° | 179.8° |
| C34 | C16 | N06 | C07 | 180.0° | 179.7° |
| C34 | C16 | C17 | H171 | 179.8° | 179.8° |
| C16 | C34 | C33 | H331 | 179.9° | 179.7° |
| C19 | C18 | C17 | C16 | 180.0° | 180.0° |
| C18 | C19 | N21 | C22 | 179.4° | 180.0° |
| C19 | C18 | C17 | H171 | 0.0° | 0.0° |
| C19 | C18 | C32 | H321 | 0.1° | 0.0° |
| C18 | C19 | N21 | H211 | 0.6° | 0.1° |
| C18 | C17 | C16 | H171 | 180.0° | 180.0° |
| C18 | C17 | C16 | N06 | 179.9° | 180.0° |
| C17 | C18 | C19 | N21 | 30.0° | 180.0° |
| C17 | C18 | C32 | H321 | 179.8° | 180.0° |
| O05 | C04 | N06 | C16 | 180.0° | 179.9° |
| O05 | C04 | N06 | C07 | 0.0° | 0.1° |
| C04 | N06 | C16 | C17 | 179.9° | 180.0° |
| C04 | N06 | C16 | C07 | 180.0° | 180.0° |
| C04 | N06 | C07 | H071 | 116.2° | 150.0° |
| C04 | N06 | C07 | H072 | 3.8° | 30.0° |
| C17 | C16 | N06 | C07 | 0.1° | 0.0° |
| N06 | C16 | C17 | H171 | 0.1° | 0.0° |
| C16 | N06 | C07 | H071 | 63.7° | 30.0° |
| C16 | N06 | C07 | H072 | 176.2° | 149.9° |
| C19 | N21 | C22 | H211 | 180.0° | 179.9° |
| C19 | N21 | C22 | C23 | 142.8° | 180.0° |
| C19 | N21 | C22 | H222 | 97.6° | 60.1° |
| C19 | N21 | C22 | H221 | 23.3° | 59.9° |
| C24 | C26 | C27 | H261 | 180.0° | 179.9° |
| C26 | C24 | C23 | C22 | 179.6° | 179.7° |
| C26 | C24 | C23 | C30 | 0.4° | 0.1° |
| C24 | C26 | C27 | F28 | 180.0° | 179.9° |
| C24 | C26 | C27 | C29 | 0.0° | 0.1° |
| C23 | C24 | C26 | C27 | 0.2° | 0.0° |
| C24 | C23 | C22 | N21 | 44.3° | 89.7° |
| C24 | C23 | C22 | C30 | 179.2° | 179.8° |
| C24 | C23 | C30 | C29 | 0.5° | 0.1° |
| C24 | C23 | C30 | F31 | 179.9° | 179.9° |
| C24 | C23 | C22 | H222 | 163.9° | 30.3° |
| C24 | C23 | C22 | H221 | 75.3° | 150.3° |
| C23 | C24 | C26 | H261 | 179.8° | 179.9° |
| C26 | C27 | F28 | C29 | 180.0° | 179.9° |
| C26 | C27 | C29 | C30 | 0.1° | 0.1° |
| C26 | C27 | C29 | H291 | 179.9° | 179.9° |
| N06 | C07 | H071 | H072 | 120.0° | 120.0° |
| N21 | C22 | C23 | H222 | 119.6° | 120.0° |
| N21 | C22 | C23 | H221 | 119.6° | 120.0° |
| N21 | C22 | C23 | C30 | 134.9° | 90.1° |
| N21 | C22 | H222 | H221 | 121.3° | 120.0° |
| C22 | C23 | C30 | C29 | 179.7° | 179.7° |
| C22 | C23 | C30 | F31 | 0.7° | 0.2° |
| C23 | C22 | H222 | H221 | 121.3° | 120.0° |
| C23 | C22 | N21 | H211 | 37.2° | 0.1° |
| C23 | C30 | C29 | C27 | 0.4° | 0.0° |
| C23 | C30 | C29 | F31 | 179.5° | 179.9° |
| C23 | C30 | C29 | H291 | 179.6° | 180.0° |
| C30 | C23 | C22 | H222 | 15.3° | 150.0° |
| C30 | C23 | C22 | H221 | 105.5° | 30.0° |
| F28 | C27 | C29 | C30 | 179.9° | 179.9° |
| F28 | C27 | C29 | H291 | 0.1° | 0.0° |
| F28 | C27 | C26 | H261 | 0.0° | 0.0° |
| C27 | C29 | C30 | H291 | 180.0° | 180.0° |
| C27 | C29 | C30 | F31 | 179.9° | 179.9° |
| C29 | C27 | C26 | H261 | 180.0° | 179.9° |
| F31 | C30 | C29 | H291 | 0.1° | 0.1° |
| H111 | C11 | C12 | H121 | 0.2° | 0.3° |
| H121 | C12 | C13 | H131 | 0.2° | 0.1° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H031 | C03 | H032 | H033 | 120.0° | 120.0° |
| H222 | C22 | N21 | H211 | 82.4° | 120.1° |
| H221 | C22 | N21 | H211 | 156.7° | 119.9° |
| H321 | C32 | C33 | H331 | 0.1° | 0.1° |
