IOA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C01 | H011 | sing | 1.08Å | 1.10Å | |
| C02 | C03 | sing | 1.38Å | 1.44Å | Aromatic |
| C02 | H021 | sing | 1.08Å | 1.10Å | |
| C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | S11 | sing | 1.76Å | 1.79Å | |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | H041 | sing | 1.08Å | 1.10Å | |
| C05 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | H051 | sing | 1.08Å | 1.10Å | |
| C06 | C07 | sing | 1.48Å | 1.53Å | |
| C07 | O08 | doub | 1.22Å | 1.25Å | |
| C07 | N09 | sing | 1.35Å | 1.45Å | |
| N09 | C10 | sing | 1.47Å | 1.46Å | |
| N09 | H091 | sing | 0.97Å | 1.02Å | |
| C10 | C15 | sing | 1.51Å | 1.41Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| S11 | NP2 | sing | 1.66Å | 1.69Å | |
| S11 | O13 | doub | 1.42Å | 1.46Å | |
| S11 | O14 | doub | 1.42Å | 1.48Å | |
| NP2 | HP21 | sing | 0.97Å | 1.02Å | |
| NP2 | HP22 | sing | 0.97Å | 1.02Å | |
| C15 | C16 | doub | 1.38Å | 1.46Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.47Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.46Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.46Å | Aromatic |
| C17 | F22 | sing | 1.35Å | 1.36Å | |
| C18 | C19 | sing | 1.38Å | 1.47Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | H191 | sing | 1.08Å | 1.10Å | |
| C20 | F21 | sing | 1.35Å | 1.21Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 121.7° | 119.9° |
| C02 | C01 | H011 | 119.0° | 120.1° |
| C01 | C02 | C03 | 119.3° | 120.1° |
| C01 | C02 | H021 | 118.9° | 119.9° |
| C06 | C01 | H011 | 119.3° | 120.0° |
| C01 | C06 | C05 | 118.3° | 119.7° |
| C01 | C06 | C07 | 120.0° | 120.2° |
| C03 | C02 | H021 | 121.8° | 119.9° |
| C02 | C03 | C04 | 118.5° | 120.2° |
| C02 | C03 | S11 | 117.8° | 119.9° |
| C04 | C03 | S11 | 123.7° | 119.9° |
| C03 | C04 | C05 | 120.9° | 120.2° |
| C03 | C04 | H041 | 119.3° | 119.9° |
| C03 | S11 | NP2 | 113.5° | 107.4° |
| C03 | S11 | O13 | 101.3° | 105.8° |
| C03 | S11 | O14 | 100.5° | 105.7° |
| C05 | C04 | H041 | 119.8° | 119.9° |
| C04 | C05 | C06 | 121.3° | 119.9° |
| C04 | C05 | H051 | 119.6° | 120.0° |
| C06 | C05 | H051 | 119.1° | 120.1° |
| C05 | C06 | C07 | 121.6° | 120.2° |
| C06 | C07 | O08 | 116.0° | 120.0° |
| C06 | C07 | N09 | 124.9° | 120.0° |
| O08 | C07 | N09 | 119.1° | 120.0° |
| C07 | N09 | C10 | 116.7° | 120.0° |
| C07 | N09 | H091 | 121.4° | 119.9° |
| C10 | N09 | H091 | 121.9° | 120.0° |
| N09 | C10 | C15 | 121.4° | 109.5° |
| N09 | C10 | H101 | 107.9° | 109.5° |
| N09 | C10 | H102 | 108.0° | 109.4° |
| C15 | C10 | H101 | 108.0° | 109.5° |
| C15 | C10 | H102 | 108.0° | 109.5° |
| C10 | C15 | C16 | 119.1° | 120.0° |
| C10 | C15 | C20 | 119.4° | 120.0° |
| H101 | C10 | H102 | 101.9° | 109.5° |
| NP2 | S11 | O13 | 115.9° | 105.8° |
| NP2 | S11 | O14 | 114.6° | 105.7° |
| S11 | NP2 | HP21 | 113.5° | 120.0° |
| S11 | NP2 | HP22 | 110.7° | 120.0° |
| O13 | S11 | O14 | 109.2° | 125.4° |
| HP21 | NP2 | HP22 | 110.8° | 120.0° |
| C16 | C15 | C20 | 121.5° | 120.0° |
| C15 | C16 | C17 | 118.9° | 120.1° |
| C15 | C16 | H161 | 120.4° | 120.0° |
| C15 | C20 | C19 | 119.3° | 120.0° |
| C15 | C20 | F21 | 122.1° | 120.0° |
| C17 | C16 | H161 | 120.7° | 119.9° |
| C16 | C17 | C18 | 119.6° | 119.9° |
| C16 | C17 | F22 | 120.1° | 120.1° |
| C18 | C17 | F22 | 120.2° | 120.0° |
| C17 | C18 | C19 | 120.6° | 120.0° |
| C17 | C18 | H181 | 119.2° | 120.0° |
| C19 | C18 | H181 | 120.2° | 120.0° |
| C18 | C19 | C20 | 120.1° | 120.0° |
| C18 | C19 | H191 | 121.4° | 120.0° |
| C20 | C19 | H191 | 118.5° | 120.0° |
| C19 | C20 | F21 | 118.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | H011 | 180.0° | 180.0° |
| C01 | C02 | C03 | H021 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.7° | 0.3° |
| C01 | C02 | C03 | S11 | 179.3° | 180.0° |
| C02 | C01 | C06 | C05 | 0.4° | 0.0° |
| C02 | C01 | C06 | C07 | 179.4° | 180.0° |
| C06 | C01 | C02 | C03 | 0.3° | 0.0° |
| C06 | C01 | C02 | H021 | 179.7° | 180.0° |
| C01 | C06 | C05 | C04 | 0.8° | 0.3° |
| C01 | C06 | C05 | C07 | 179.8° | 180.0° |
| C01 | C06 | C05 | H051 | 179.2° | 180.0° |
| C01 | C06 | C07 | O08 | 179.6° | 0.0° |
| C01 | C06 | C07 | N09 | 0.7° | 180.0° |
| H011 | C01 | C02 | C03 | 179.6° | 180.0° |
| H011 | C01 | C02 | H021 | 0.3° | 0.0° |
| H011 | C01 | C06 | C05 | 179.6° | 180.0° |
| H011 | C01 | C06 | C07 | 0.6° | 0.0° |
| C02 | C03 | C04 | S11 | 179.9° | 179.7° |
| C02 | C03 | C04 | C05 | 0.3° | 0.5° |
| C02 | C03 | C04 | H041 | 179.7° | 180.0° |
| C02 | C03 | S11 | NP2 | 52.2° | 90.0° |
| C02 | C03 | S11 | O13 | 177.2° | 22.6° |
| C02 | C03 | S11 | O14 | 70.6° | 157.5° |
| H021 | C02 | C03 | C04 | 179.3° | 179.8° |
| H021 | C02 | C03 | S11 | 0.6° | 0.1° |
| C03 | C04 | C05 | H041 | 180.0° | 179.5° |
| C03 | C04 | C05 | C06 | 0.4° | 0.5° |
| C03 | C04 | C05 | H051 | 179.6° | 179.7° |
| C04 | C03 | S11 | NP2 | 127.8° | 90.2° |
| C04 | C03 | S11 | O13 | 2.9° | 157.2° |
| C04 | C03 | S11 | O14 | 109.3° | 22.3° |
| S11 | C03 | C04 | C05 | 179.7° | 179.7° |
| S11 | C03 | C04 | H041 | 0.2° | 0.2° |
| C03 | S11 | NP2 | O13 | 116.6° | 112.6° |
| C03 | S11 | NP2 | O14 | 114.7° | 112.5° |
| C03 | S11 | O13 | O14 | 105.4° | 123.2° |
| C03 | S11 | NP2 | HP21 | 180.0° | 179.9° |
| C03 | S11 | NP2 | HP22 | 54.7° | 0.3° |
| C04 | C05 | C06 | H051 | 180.0° | 179.7° |
| C04 | C05 | C06 | C07 | 179.0° | 179.7° |
| H041 | C04 | C05 | C06 | 179.5° | 180.0° |
| H041 | C04 | C05 | H051 | 0.4° | 0.2° |
| C05 | C06 | C07 | O08 | 0.2° | 180.0° |
| C05 | C06 | C07 | N09 | 179.1° | 0.0° |
| H051 | C05 | C06 | C07 | 1.0° | 0.0° |
| C06 | C07 | O08 | N09 | 179.0° | 179.9° |
| C06 | C07 | N09 | C10 | 156.3° | 180.0° |
| C06 | C07 | N09 | H091 | 23.7° | 0.1° |
| O08 | C07 | N09 | C10 | 24.9° | 0.0° |
| O08 | C07 | N09 | H091 | 155.1° | 180.0° |
| C07 | N09 | C10 | H091 | 180.0° | 179.9° |
| C07 | N09 | C10 | C15 | 93.1° | 180.0° |
| C07 | N09 | C10 | H101 | 141.6° | 60.0° |
| C07 | N09 | C10 | H102 | 32.1° | 60.0° |
| N09 | C10 | C15 | H101 | 125.2° | 120.1° |
| N09 | C10 | C15 | H102 | 125.3° | 119.9° |
| N09 | C10 | H101 | H102 | 113.6° | 120.0° |
| N09 | C10 | C15 | C16 | 30.3° | 120.1° |
| N09 | C10 | C15 | C20 | 149.9° | 60.3° |
| H091 | N09 | C10 | C15 | 86.9° | 0.0° |
| H091 | N09 | C10 | H101 | 38.4° | 120.1° |
| H091 | N09 | C10 | H102 | 147.9° | 119.9° |
| C15 | C10 | H101 | H102 | 113.6° | 120.0° |
| C10 | C15 | C16 | C20 | 179.8° | 179.6° |
| C10 | C15 | C16 | C17 | 179.6° | 179.9° |
| C10 | C15 | C16 | H161 | 0.4° | 0.1° |
| C10 | C15 | C20 | C19 | 179.6° | 179.8° |
| C10 | C15 | C20 | F21 | 0.2° | 0.4° |
| H101 | C10 | C15 | C16 | 155.6° | 0.0° |
| H101 | C10 | C15 | C20 | 24.6° | 179.6° |
| H102 | C10 | C15 | C16 | 94.9° | 120.0° |
| H102 | C10 | C15 | C20 | 84.9° | 59.6° |
| NP2 | S11 | O13 | O14 | 131.3° | 123.1° |
| S11 | NP2 | HP21 | HP22 | 125.3° | 179.6° |
| O13 | S11 | NP2 | HP21 | 63.4° | 67.3° |
| O13 | S11 | NP2 | HP22 | 171.3° | 112.3° |
| O14 | S11 | NP2 | HP21 | 65.3° | 67.5° |
| O14 | S11 | NP2 | HP22 | 60.0° | 112.9° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | F22 | 179.8° | 180.0° |
| C16 | C15 | C20 | C19 | 0.2° | 0.6° |
| C16 | C15 | C20 | F21 | 180.0° | 180.0° |
| C20 | C15 | C16 | C17 | 0.2° | 0.3° |
| C20 | C15 | C16 | H161 | 179.8° | 179.7° |
| C15 | C20 | C19 | C18 | 0.1° | 0.6° |
| C15 | C20 | C19 | F21 | 179.9° | 179.4° |
| C15 | C20 | C19 | H191 | 179.9° | 179.7° |
| C16 | C17 | C18 | F22 | 179.8° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C16 | C17 | C18 | H181 | 179.8° | 180.0° |
| H161 | C16 | C17 | C18 | 180.0° | 180.0° |
| H161 | C16 | C17 | F22 | 0.2° | 0.0° |
| C17 | C18 | C19 | H181 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.3° |
| C17 | C18 | C19 | H191 | 179.7° | 180.0° |
| F22 | C17 | C18 | C19 | 180.0° | 180.0° |
| F22 | C17 | C18 | H181 | 0.0° | 0.0° |
| C18 | C19 | C20 | H191 | 180.0° | 179.7° |
| C18 | C19 | C20 | F21 | 179.8° | 180.0° |
| H181 | C18 | C19 | C20 | 179.8° | 179.7° |
| H181 | C18 | C19 | H191 | 0.2° | 0.0° |
| H191 | C19 | C20 | F21 | 0.2° | 0.3° |
