NT3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C10 | trip | 1.25Å | 1.16Å | |
| N09 | C08 | trip | 1.25Å | 1.16Å | |
| N07 | C06 | trip | 1.25Å | 1.18Å | |
| C10 | FE2 | sing | 1.94Å | 1.91Å | |
| C08 | FE2 | sing | 1.94Å | 1.91Å | |
| C06 | FE2 | sing | 1.74Å | 1.91Å | |
| FE2 | C04 | sing | 1.94Å | 1.90Å | |
| FE2 | C12 | sing | 1.94Å | 1.90Å | |
| FE2 | N02 | sing | 1.66Å | 1.63Å | |
| C04 | N05 | trip | 1.25Å | 1.15Å | |
| C12 | N13 | trip | 1.25Å | 1.16Å | |
| N02 | O01 | trip | 1.19Å | 1.13Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C10 | FE2 | 177.5° | 179.9° |
| N09 | C08 | FE2 | 177.0° | 180.0° |
| N07 | C06 | FE2 | 175.4° | 180.0° |
| C10 | FE2 | C08 | 89.0° | 89.7° |
| C10 | FE2 | C06 | 89.0° | 85.6° |
| C10 | FE2 | C04 | 84.9° | 89.7° |
| C10 | FE2 | C12 | 174.0° | 171.2° |
| C10 | FE2 | N02 | 95.4° | 94.4° |
| C08 | FE2 | C06 | 91.5° | 85.6° |
| C08 | FE2 | C04 | 173.9° | 171.2° |
| C08 | FE2 | C12 | 92.1° | 89.7° |
| C08 | FE2 | N02 | 97.2° | 94.4° |
| C06 | FE2 | C04 | 87.7° | 85.6° |
| C06 | FE2 | C12 | 85.0° | 85.6° |
| C06 | FE2 | N02 | 170.3° | 180.0° |
| C04 | FE2 | C12 | 93.9° | 89.6° |
| C04 | FE2 | N02 | 84.2° | 94.4° |
| FE2 | C04 | N05 | 176.2° | 180.0° |
| C12 | FE2 | N02 | 90.3° | 94.4° |
| FE2 | C12 | N13 | 177.5° | 180.0° |
| FE2 | N02 | O01 | 171.9° | 179.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C10 | FE2 | C08 | 13.3° | 34.9° |
| N11 | C10 | FE2 | C06 | 104.7° | 50.7° |
| N11 | C10 | FE2 | C04 | 167.5° | 136.3° |
| N11 | C10 | FE2 | C12 | 113.7° | 50.8° |
| N11 | C10 | FE2 | N02 | 83.9° | 129.3° |
| N09 | C08 | FE2 | C10 | 100.6° | 56.4° |
| N09 | C08 | FE2 | C06 | 170.4° | 142.0° |
| N09 | C08 | FE2 | C04 | 108.0° | 142.1° |
| N09 | C08 | FE2 | C12 | 85.3° | 132.4° |
| N09 | C08 | FE2 | N02 | 5.2° | 38.0° |
| N07 | C06 | FE2 | C10 | 75.9° | 115.1° |
| N07 | C06 | FE2 | C08 | 164.8° | 25.1° |
| N07 | C06 | FE2 | C04 | 9.1° | 154.9° |
| N07 | C06 | FE2 | C12 | 103.2° | 64.9° |
| N07 | C06 | FE2 | N02 | 41.9° | 87.7° |
| C10 | FE2 | C08 | C06 | 89.0° | 85.6° |
| C10 | FE2 | C08 | C04 | 7.4° | 85.7° |
| C10 | FE2 | C08 | C12 | 174.1° | 171.2° |
| C10 | FE2 | C08 | N02 | 95.4° | 94.4° |
| C10 | FE2 | C06 | C04 | 85.0° | 90.0° |
| C10 | FE2 | C06 | C12 | 179.1° | 180.0° |
| C10 | FE2 | C06 | N02 | 117.8° | 27.4° |
| C10 | FE2 | C04 | C12 | 174.1° | 171.2° |
| C10 | FE2 | C04 | N02 | 96.0° | 94.4° |
| C10 | FE2 | C12 | N02 | 162.5° | 179.9° |
| C10 | FE2 | C04 | N05 | 13.4° | 20.7° |
| C10 | FE2 | C12 | N13 | 132.4° | 46.8° |
| C10 | FE2 | N02 | O01 | 52.3° | 119.4° |
| C08 | FE2 | C06 | C04 | 174.0° | 180.0° |
| C08 | FE2 | C06 | C12 | 91.9° | 90.0° |
| C08 | FE2 | C06 | N02 | 153.3° | 62.6° |
| C08 | FE2 | C04 | C12 | 166.7° | 85.5° |
| C08 | FE2 | C04 | N02 | 103.4° | 179.9° |
| C08 | FE2 | C12 | N02 | 97.2° | 94.4° |
| C08 | FE2 | C04 | N05 | 20.8° | 65.1° |
| C08 | FE2 | C12 | N13 | 32.1° | 132.5° |
| C08 | FE2 | N02 | O01 | 142.0° | 150.5° |
| C06 | FE2 | C04 | C12 | 84.9° | 85.6° |
| C06 | FE2 | C04 | N02 | 174.7° | 180.0° |
| C06 | FE2 | C12 | N02 | 171.5° | 180.0° |
| C06 | FE2 | C04 | N05 | 102.7° | 64.9° |
| C06 | FE2 | C12 | N13 | 123.4° | 46.9° |
| C06 | FE2 | N02 | O01 | 64.9° | 146.9° |
| C04 | FE2 | C12 | N02 | 84.2° | 94.4° |
| C04 | FE2 | C12 | N13 | 149.3° | 38.7° |
| C04 | FE2 | N02 | O01 | 32.0° | 29.4° |
| C12 | FE2 | C04 | N05 | 172.5° | 150.6° |
| C12 | FE2 | N02 | O01 | 125.9° | 60.5° |
| N02 | FE2 | C04 | N05 | 82.6° | 115.0° |
| N02 | FE2 | C12 | N13 | 65.1° | 133.1° |
