OIF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.37Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.45Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | N10 | sing | 1.35Å | 1.36Å | Aromatic |
| C11 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| N10 | C09 | doub | 1.29Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | S17 | sing | 1.76Å | 1.75Å | Aromatic |
| C09 | N01 | sing | 1.39Å | 1.43Å | |
| C09 | S17 | sing | 1.76Å | 1.71Å | Aromatic |
| N01 | C02 | sing | 1.35Å | 1.43Å | |
| C02 | C04 | sing | 1.51Å | 1.50Å | |
| C02 | O03 | doub | 1.21Å | 1.24Å | |
| C04 | S05 | sing | 1.81Å | 1.75Å | |
| S05 | O07 | doub | 1.42Å | 1.45Å | |
| S05 | O06 | sing | 1.52Å | 1.48Å | |
| S05 | O08 | doub | 1.42Å | 1.46Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| O06 | H061 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 121.3° | 120.6° |
| C13 | C12 | C11 | 118.3° | 120.5° |
| C13 | C12 | H121 | 120.8° | 119.8° |
| C12 | C13 | H131 | 119.3° | 119.7° |
| C13 | C14 | C15 | 120.6° | 120.0° |
| C14 | C13 | H131 | 119.4° | 119.7° |
| C13 | C14 | H141 | 119.7° | 120.0° |
| C12 | C11 | N10 | 121.9° | 128.8° |
| C12 | C11 | C16 | 120.5° | 118.4° |
| C11 | C12 | H121 | 120.8° | 119.8° |
| C14 | C15 | C16 | 118.6° | 120.2° |
| C15 | C14 | H141 | 119.7° | 120.1° |
| C14 | C15 | H151 | 120.7° | 119.8° |
| N10 | C11 | C16 | 117.7° | 112.8° |
| C11 | N10 | C09 | 112.9° | 117.9° |
| C11 | C16 | C15 | 120.7° | 120.4° |
| C11 | C16 | S17 | 105.2° | 108.4° |
| N10 | C09 | N01 | 123.1° | 124.8° |
| N10 | C09 | S17 | 110.6° | 110.4° |
| C15 | C16 | S17 | 134.1° | 131.2° |
| C16 | C15 | H151 | 120.7° | 119.9° |
| C16 | S17 | C09 | 93.6° | 90.5° |
| N01 | C09 | S17 | 126.2° | 124.9° |
| C09 | N01 | C02 | 119.0° | 120.0° |
| C09 | N01 | H011 | 120.5° | 120.0° |
| N01 | C02 | C04 | 112.9° | 120.0° |
| N01 | C02 | O03 | 122.1° | 120.0° |
| C02 | N01 | H011 | 120.5° | 120.0° |
| C04 | C02 | O03 | 125.0° | 119.9° |
| C02 | C04 | S05 | 112.2° | 109.5° |
| C02 | C04 | H041 | 108.8° | 109.5° |
| C02 | C04 | H042 | 108.7° | 109.4° |
| C04 | S05 | O07 | 104.7° | 110.6° |
| C04 | S05 | O06 | 109.4° | 104.5° |
| C04 | S05 | O08 | 109.0° | 110.5° |
| S05 | C04 | H041 | 108.8° | 109.4° |
| S05 | C04 | H042 | 108.8° | 109.5° |
| O07 | S05 | O06 | 112.3° | 104.3° |
| O07 | S05 | O08 | 111.6° | 121.0° |
| O06 | S05 | O08 | 109.8° | 104.3° |
| S05 | O06 | H061 | 109.5° | 114.0° |
| H041 | C04 | H042 | 109.5° | 109.4° |
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 | C15 | 0.2° | 0.1° |
| C13 | C12 | C11 | N10 | 179.8° | 180.0° |
| C13 | C12 | C11 | C16 | 0.3° | 0.4° |
| C12 | C13 | C14 | H141 | 179.8° | 179.9° |
| C14 | C13 | C12 | C11 | 0.2° | 0.1° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.4° |
| C14 | C13 | C12 | H121 | 179.8° | 179.9° |
| C13 | C14 | C15 | H151 | 179.7° | 180.0° |
| C12 | C11 | N10 | C16 | 179.9° | 179.6° |
| C12 | C11 | N10 | C09 | 178.9° | 179.7° |
| C12 | C11 | C16 | C15 | 0.3° | 0.6° |
| C12 | C11 | C16 | S17 | 180.0° | 179.7° |
| C11 | C12 | C13 | H131 | 179.8° | 180.0° |
| C14 | C15 | C16 | C11 | 0.4° | 0.6° |
| C14 | C15 | C16 | H151 | 180.0° | 179.6° |
| C14 | C15 | C16 | S17 | 179.9° | 179.8° |
| C15 | C14 | C13 | H131 | 179.8° | 180.0° |
| N10 | C11 | C16 | C15 | 179.7° | 179.7° |
| N10 | C11 | C16 | S17 | 0.1° | 0.0° |
| C11 | N10 | C09 | N01 | 177.1° | 179.9° |
| C11 | N10 | C09 | S17 | 1.7° | 0.0° |
| N10 | C11 | C12 | H121 | 0.2° | 0.1° |
| C16 | C11 | N10 | C09 | 1.2° | 0.0° |
| C11 | C16 | C15 | S17 | 179.5° | 179.6° |
| C11 | C16 | S17 | C09 | 0.8° | 0.0° |
| C16 | C11 | C12 | H121 | 179.7° | 179.7° |
| C11 | C16 | C15 | H151 | 179.7° | 179.8° |
| N10 | C09 | S17 | C16 | 1.4° | 0.0° |
| N10 | C09 | N01 | S17 | 174.6° | 180.0° |
| N10 | C09 | N01 | C02 | 168.8° | 0.0° |
| N10 | C09 | N01 | H011 | 11.3° | 180.0° |
| C15 | C16 | S17 | C09 | 178.8° | 179.6° |
| C16 | C15 | C14 | H141 | 179.7° | 179.7° |
| C16 | S17 | C09 | N01 | 176.6° | 180.0° |
| S17 | C16 | C15 | H151 | 0.1° | 0.1° |
| C09 | N01 | C02 | H011 | 180.0° | 180.0° |
| C09 | N01 | C02 | C04 | 176.5° | 180.0° |
| C09 | N01 | C02 | O03 | 4.6° | 0.0° |
| S17 | C09 | N01 | C02 | 5.8° | 180.0° |
| S17 | C09 | N01 | H011 | 174.1° | 0.0° |
| N01 | C02 | C04 | O03 | 178.8° | 180.0° |
| N01 | C02 | C04 | S05 | 128.0° | 180.0° |
| N01 | C02 | C04 | H041 | 111.6° | 60.0° |
| N01 | C02 | C04 | H042 | 7.6° | 60.0° |
| C02 | C04 | S05 | H041 | 120.4° | 120.1° |
| C02 | C04 | S05 | H042 | 120.4° | 120.0° |
| C02 | C04 | S05 | O07 | 169.2° | 68.3° |
| C02 | C04 | S05 | O06 | 48.7° | 180.0° |
| C02 | C04 | S05 | O08 | 71.3° | 68.4° |
| C04 | C02 | N01 | H011 | 3.6° | 0.0° |
| C02 | C04 | H041 | H042 | 118.7° | 120.0° |
| O03 | C02 | C04 | S05 | 50.8° | 0.0° |
| O03 | C02 | N01 | H011 | 175.3° | 180.0° |
| O03 | C02 | C04 | H041 | 69.6° | 120.0° |
| O03 | C02 | C04 | H042 | 171.2° | 120.0° |
| C04 | S05 | O07 | O06 | 118.5° | 111.8° |
| C04 | S05 | O07 | O08 | 117.8° | 131.4° |
| C04 | S05 | O06 | O08 | 119.6° | 116.0° |
| S05 | C04 | H041 | H042 | 118.8° | 119.9° |
| C04 | S05 | O06 | H061 | 119.6° | 180.0° |
| O07 | S05 | O06 | O08 | 124.7° | 127.9° |
| O07 | S05 | C04 | H041 | 70.4° | 171.6° |
| O07 | S05 | C04 | H042 | 48.8° | 51.7° |
| O07 | S05 | O06 | H061 | 124.7° | 63.9° |
| O06 | S05 | C04 | H041 | 169.1° | 59.9° |
| O06 | S05 | C04 | H042 | 71.7° | 60.0° |
| O08 | S05 | C04 | H041 | 49.1° | 51.7° |
| O08 | S05 | C04 | H042 | 168.3° | 171.6° |
| O08 | S05 | O06 | H061 | 0.0° | 64.0° |
| H121 | C12 | C13 | H131 | 0.2° | 0.1° |
| H131 | C13 | C14 | H141 | 0.2° | 0.1° |
| H141 | C14 | C15 | H151 | 0.3° | 0.1° |
