M3K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.39Å | 1.37Å | Aromatic |
| C01 | C06 | doub | 1.39Å | 1.36Å | Aromatic |
| C01 | N07 | sing | 1.40Å | 1.42Å | |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.37Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.37Å | Aromatic |
| C04 | I23 | sing | 2.10Å | 2.04Å | |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | F24 | sing | 1.35Å | 1.30Å | |
| N07 | C08 | sing | 1.39Å | 1.42Å | |
| C08 | C09 | sing | 1.41Å | 1.37Å | Aromatic |
| C08 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C09 | C10 | doub | 1.40Å | 1.36Å | Aromatic |
| C09 | C14 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | O1 | sing | 1.36Å | 1.34Å | |
| C11 | C12 | doub | 1.39Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | F26 | sing | 1.35Å | 1.31Å | |
| C14 | N15 | sing | 1.35Å | 1.36Å | |
| C14 | O16 | doub | 1.22Å | 1.18Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | C15 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | O21 | sing | 1.43Å | 1.41Å | |
| C20 | O22 | sing | 1.43Å | 1.41Å | |
| C15 | O1 | sing | 1.43Å | 1.41Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| N07 | H07 | sing | 0.97Å | 1.00Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N15 | H152 | sing | 0.97Å | 1.00Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | HA1 | sing | 1.09Å | 1.10Å | |
| C15 | HB2 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 117.6° | 119.9° |
| C02 | C01 | N07 | 124.0° | 120.1° |
| C01 | C02 | C03 | 121.0° | 119.9° |
| C01 | C02 | H02 | 119.5° | 120.0° |
| C06 | C01 | N07 | 118.4° | 120.1° |
| C01 | C06 | C05 | 121.6° | 119.9° |
| C01 | C06 | F24 | 118.7° | 120.1° |
| C01 | N07 | C08 | 131.6° | 120.0° |
| C01 | N07 | H07 | 114.2° | 120.1° |
| C02 | C03 | C04 | 121.5° | 120.2° |
| C03 | C02 | H02 | 119.5° | 120.1° |
| C02 | C03 | H03 | 119.2° | 119.9° |
| C03 | C04 | C05 | 117.1° | 120.1° |
| C03 | C04 | I23 | 120.6° | 119.9° |
| C04 | C03 | H03 | 119.2° | 119.9° |
| C05 | C04 | I23 | 122.3° | 120.0° |
| C04 | C05 | C06 | 121.2° | 120.1° |
| C04 | C05 | H05 | 119.4° | 119.9° |
| C05 | C06 | F24 | 119.7° | 120.0° |
| C06 | C05 | H05 | 119.4° | 120.0° |
| N07 | C08 | C09 | 120.3° | 120.2° |
| N07 | C08 | C13 | 121.9° | 120.2° |
| C08 | N07 | H07 | 114.2° | 119.9° |
| C09 | C08 | C13 | 117.8° | 119.7° |
| C08 | C09 | C10 | 121.2° | 119.6° |
| C08 | C09 | C14 | 122.6° | 120.2° |
| C08 | C13 | C12 | 121.0° | 120.2° |
| C08 | C13 | H13 | 119.5° | 119.9° |
| C10 | C09 | C14 | 116.2° | 120.2° |
| C09 | C10 | C11 | 120.5° | 119.8° |
| C09 | C10 | O1 | 118.0° | 120.1° |
| C09 | C14 | N15 | 120.3° | 119.9° |
| C09 | C14 | O16 | 120.2° | 120.0° |
| C11 | C10 | O1 | 121.5° | 120.1° |
| C10 | C11 | C12 | 119.2° | 120.3° |
| C10 | C11 | H11 | 120.4° | 119.9° |
| C10 | O1 | C15 | 121.9° | 117.0° |
| C11 | C12 | C13 | 120.3° | 120.5° |
| C11 | C12 | F26 | 119.2° | 119.7° |
| C12 | C11 | H11 | 120.4° | 119.9° |
| C13 | C12 | F26 | 120.4° | 119.8° |
| C12 | C13 | H13 | 119.5° | 119.9° |
| N15 | C14 | O16 | 119.4° | 120.0° |
| C14 | N15 | H151 | 120.0° | 120.1° |
| C14 | N15 | H152 | 120.0° | 120.0° |
| C19 | C18 | C15 | 108.8° | 109.4° |
| C18 | C19 | C20 | 110.0° | 109.5° |
| C18 | C19 | O21 | 109.4° | 109.5° |
| C19 | C18 | H181 | 109.6° | 109.5° |
| C19 | C18 | H182 | 109.7° | 109.5° |
| C18 | C19 | H19 | 109.3° | 109.5° |
| C18 | C15 | O1 | 109.8° | 109.5° |
| C15 | C18 | H181 | 109.7° | 109.5° |
| C15 | C18 | H182 | 109.6° | 109.5° |
| C18 | C15 | HA1 | 109.4° | 109.5° |
| C18 | C15 | HB2 | 109.4° | 109.5° |
| C20 | C19 | O21 | 108.0° | 109.4° |
| C19 | C20 | O22 | 108.0° | 109.5° |
| C20 | C19 | H19 | 109.3° | 109.5° |
| C19 | C20 | H201 | 109.8° | 109.5° |
| C19 | C20 | H202 | 109.8° | 109.4° |
| O21 | C19 | H19 | 110.9° | 109.5° |
| C19 | O21 | H21 | 109.5° | 114.0° |
| O22 | C20 | H201 | 109.9° | 109.5° |
| O22 | C20 | H202 | 109.8° | 109.5° |
| C20 | O22 | H22 | 109.5° | 114.0° |
| O1 | C15 | HA1 | 109.4° | 109.5° |
| O1 | C15 | HB2 | 109.4° | 109.4° |
| H151 | N15 | H152 | 120.0° | 119.9° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| HA1 | C15 | HB2 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | N07 | 179.8° | 179.8° |
| C01 | C02 | C03 | H02 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.3° | 0.1° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C02 | C01 | C06 | F24 | 179.6° | 180.0° |
| C02 | C01 | N07 | C08 | 2.2° | 43.3° |
| C02 | C01 | N07 | H07 | 177.8° | 136.7° |
| C01 | C02 | C03 | H03 | 179.8° | 180.0° |
| C06 | C01 | C02 | C03 | 0.2° | 0.1° |
| C01 | C06 | C05 | C04 | 0.2° | 0.1° |
| C01 | C06 | C05 | F24 | 179.5° | 180.0° |
| C06 | C01 | N07 | C08 | 177.6° | 136.5° |
| C06 | C01 | C02 | H02 | 179.8° | 180.0° |
| C06 | C01 | N07 | H07 | 2.4° | 43.5° |
| C01 | C06 | C05 | H05 | 179.8° | 180.0° |
| N07 | C01 | C02 | C03 | 180.0° | 179.7° |
| N07 | C01 | C06 | C05 | 179.7° | 179.8° |
| N07 | C01 | C06 | F24 | 0.2° | 0.2° |
| C01 | N07 | C08 | H07 | 180.0° | 180.0° |
| C01 | N07 | C08 | C09 | 137.3° | 174.5° |
| C01 | N07 | C08 | C13 | 43.4° | 5.8° |
| N07 | C01 | C02 | H02 | 0.1° | 0.3° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.1° | 0.1° |
| C02 | C03 | C04 | I23 | 180.0° | 180.0° |
| C03 | C04 | C05 | I23 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.2° | 0.0° |
| C04 | C03 | C02 | H02 | 179.8° | 179.9° |
| C03 | C04 | C05 | H05 | 179.9° | 180.0° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | F24 | 179.7° | 180.0° |
| C05 | C04 | C03 | H03 | 179.9° | 180.0° |
| I23 | C04 | C05 | C06 | 179.7° | 180.0° |
| I23 | C04 | C03 | H03 | 0.1° | 0.1° |
| I23 | C04 | C05 | H05 | 0.3° | 0.0° |
| F24 | C06 | C05 | H05 | 0.3° | 0.0° |
| N07 | C08 | C09 | C13 | 179.3° | 179.7° |
| N07 | C08 | C09 | C10 | 179.9° | 180.0° |
| N07 | C08 | C09 | C14 | 0.4° | 0.0° |
| N07 | C08 | C13 | C12 | 179.8° | 179.8° |
| N07 | C08 | C13 | H13 | 0.2° | 0.0° |
| C08 | C09 | C10 | C14 | 179.6° | 180.0° |
| C08 | C09 | C10 | C11 | 0.5° | 0.1° |
| C08 | C09 | C10 | O1 | 179.9° | 180.0° |
| C09 | C08 | C13 | C12 | 0.5° | 0.5° |
| C08 | C09 | C14 | N15 | 165.0° | 90.0° |
| C08 | C09 | C14 | O16 | 14.3° | 90.0° |
| C09 | C08 | N07 | H07 | 42.7° | 5.4° |
| C09 | C08 | C13 | H13 | 179.5° | 179.7° |
| C13 | C08 | C09 | C10 | 0.8° | 0.2° |
| C13 | C08 | C09 | C14 | 179.7° | 179.7° |
| C08 | C13 | C12 | C11 | 0.1° | 0.5° |
| C08 | C13 | C12 | H13 | 180.0° | 179.8° |
| C08 | C13 | C12 | F26 | 179.4° | 179.7° |
| C13 | C08 | N07 | H07 | 136.6° | 174.3° |
| C09 | C10 | C11 | O1 | 179.5° | 179.9° |
| C09 | C10 | C11 | C12 | 0.1° | 0.1° |
| C10 | C09 | C14 | N15 | 14.6° | 90.0° |
| C10 | C09 | C14 | O16 | 166.1° | 89.9° |
| C09 | C10 | O1 | C15 | 171.9° | 180.0° |
| C09 | C10 | C11 | H11 | 179.9° | 180.0° |
| C14 | C09 | C10 | C11 | 179.9° | 180.0° |
| C14 | C09 | C10 | O1 | 0.3° | 0.1° |
| C09 | C14 | N15 | O16 | 179.3° | 179.9° |
| C09 | C14 | N15 | H151 | 179.3° | 0.1° |
| C09 | C14 | N15 | H152 | 0.8° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.2° |
| C10 | C11 | C12 | F26 | 179.6° | 180.0° |
| C11 | C10 | O1 | C15 | 8.6° | 0.0° |
| O1 | C10 | C11 | C12 | 179.6° | 180.0° |
| C10 | O1 | C15 | C18 | 167.2° | 180.0° |
| O1 | C10 | C11 | H11 | 0.3° | 0.0° |
| C10 | O1 | C15 | HA1 | 72.8° | 60.0° |
| C10 | O1 | C15 | HB2 | 47.1° | 60.0° |
| C11 | C12 | C13 | F26 | 179.5° | 179.8° |
| C11 | C12 | C13 | H13 | 179.9° | 179.7° |
| C13 | C12 | C11 | H11 | 179.9° | 179.8° |
| F26 | C12 | C13 | H13 | 0.6° | 0.1° |
| F26 | C12 | C11 | H11 | 0.4° | 0.1° |
| C14 | N15 | H151 | H152 | 180.0° | 180.0° |
| O16 | C14 | N15 | H151 | 0.0° | 180.0° |
| O16 | C14 | N15 | H152 | 180.0° | 0.1° |
| C19 | C18 | C15 | H181 | 119.9° | 120.0° |
| C19 | C18 | C15 | H182 | 119.9° | 120.0° |
| C18 | C19 | C20 | O21 | 119.3° | 120.0° |
| C18 | C19 | C20 | H19 | 120.0° | 120.0° |
| C18 | C19 | O21 | H19 | 120.6° | 120.0° |
| C18 | C19 | C20 | O22 | 57.1° | 175.0° |
| C19 | C18 | C15 | O1 | 87.9° | 180.0° |
| C19 | C18 | H181 | H182 | 120.3° | 120.0° |
| C19 | C18 | C15 | HA1 | 152.1° | 60.0° |
| C19 | C18 | C15 | HB2 | 32.2° | 60.0° |
| C18 | C19 | C20 | H201 | 176.9° | 65.0° |
| C18 | C19 | C20 | H202 | 62.7° | 55.0° |
| C18 | C19 | O21 | H21 | 180.0° | 59.9° |
| C15 | C18 | C19 | C20 | 176.1° | 175.0° |
| C15 | C18 | C19 | O21 | 57.7° | 65.0° |
| C18 | C15 | O1 | HA1 | 120.0° | 120.0° |
| C18 | C15 | O1 | HB2 | 120.0° | 120.0° |
| C15 | C18 | H181 | H182 | 120.3° | 120.0° |
| C15 | C18 | C19 | H19 | 63.9° | 55.0° |
| C18 | C15 | HA1 | HB2 | 119.9° | 120.0° |
| C20 | C19 | O21 | H19 | 119.7° | 120.0° |
| C19 | C20 | O22 | H201 | 119.8° | 120.0° |
| C19 | C20 | O22 | H202 | 119.8° | 120.0° |
| C20 | C19 | C18 | H181 | 63.9° | 55.0° |
| C20 | C19 | C18 | H182 | 56.3° | 65.0° |
| C19 | C20 | H201 | H202 | 120.7° | 119.9° |
| C20 | C19 | O21 | H21 | 60.3° | 60.0° |
| C19 | C20 | O22 | H22 | 180.0° | 180.0° |
| O21 | C19 | C20 | O22 | 176.4° | 65.0° |
| O21 | C19 | C18 | H181 | 177.6° | 175.0° |
| O21 | C19 | C18 | H182 | 62.2° | 55.0° |
| O21 | C19 | C20 | H201 | 63.8° | 55.0° |
| O21 | C19 | C20 | H202 | 56.6° | 175.0° |
| O22 | C20 | C19 | H19 | 62.9° | 55.0° |
| O22 | C20 | H201 | H202 | 120.7° | 120.1° |
| O1 | C15 | C18 | H181 | 32.0° | 60.0° |
| O1 | C15 | C18 | H182 | 152.2° | 60.0° |
| O1 | C15 | HA1 | HB2 | 119.9° | 120.0° |
| H02 | C02 | C03 | H03 | 0.2° | 0.0° |
| H181 | C18 | C19 | H19 | 56.0° | 64.9° |
| H181 | C18 | C15 | HA1 | 88.0° | 180.0° |
| H181 | C18 | C15 | HB2 | 152.1° | 60.0° |
| H182 | C18 | C19 | H19 | 176.2° | 175.0° |
| H182 | C18 | C15 | HA1 | 32.2° | 60.0° |
| H182 | C18 | C15 | HB2 | 87.7° | NaN° |
| H19 | C19 | C20 | H201 | 56.9° | 175.0° |
| H19 | C19 | C20 | H202 | 177.3° | 65.0° |
| H19 | C19 | O21 | H21 | 59.4° | 180.0° |
| H201 | C20 | O22 | H22 | 60.2° | 60.0° |
| H202 | C20 | O22 | H22 | 60.2° | 60.0° |
