CN1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE1 | O13 | sing | 1.79Å | 1.88Å | |
| FE1 | O12 | sing | 1.79Å | 1.88Å | |
| FE1 | O1A | sing | 1.79Å | 1.99Å | |
| FE1 | O1B | sing | 1.79Å | 1.98Å | |
| FE1 | O1U | sing | 1.79Å | 1.93Å | |
| FE2 | O23 | sing | 1.79Å | 1.81Å | |
| FE2 | O2A | sing | 1.79Å | 1.92Å | |
| FE2 | O2B | sing | 1.79Å | 1.96Å | |
| FE2 | O2U | sing | 1.79Å | 1.95Å | |
| FE3 | O3A | sing | 1.78Å | 1.96Å | |
| FE3 | O3B | sing | 1.79Å | 2.01Å | |
| FE3 | O3U | sing | 1.79Å | 1.93Å | |
| FE3 | O23 | sing | 1.78Å | 1.78Å | |
| FE3 | O13 | sing | 1.79Å | 1.50Å | |
| O3A | H3A | sing | 0.97Å | 0.95Å | |
| O3B | H3B | sing | 0.97Å | 0.95Å | |
| O3U | O23 | sing | 1.27Å | 1.49Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| O1A | H1A | sing | 0.97Å | 0.95Å | |
| O1B | H1B | sing | 0.97Å | 0.95Å | |
| O1U | H1U | sing | 0.97Å | 0.95Å | |
| O2A | H2A | sing | 0.97Å | 0.95Å | |
| O2B | H2B | sing | 0.97Å | 0.95Å | |
| O2U | H2U | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | FE1 | O12 | 106.6° | 180.0° |
| O13 | FE1 | O1A | 111.0° | 90.0° |
| O13 | FE1 | O1B | 135.3° | 90.0° |
| O13 | FE1 | O1U | 61.8° | 90.0° |
| FE1 | O13 | FE3 | 124.3° | 106.8° |
| O12 | FE1 | O1A | 109.5° | 90.0° |
| O12 | FE1 | O1B | 104.0° | 90.0° |
| O12 | FE1 | O1U | 155.2° | 90.0° |
| FE1 | O12 | H12 | 109.5° | 106.8° |
| O1A | FE1 | O1B | 87.9° | 120.0° |
| O1A | FE1 | O1U | 95.3° | 120.0° |
| FE1 | O1A | H1A | 109.5° | 106.8° |
| O1B | FE1 | O1U | 76.8° | 120.0° |
| FE1 | O1B | H1B | 109.5° | 106.8° |
| FE1 | O1U | H1U | 109.5° | 106.8° |
| O23 | FE2 | O2A | 110.2° | 90.0° |
| O23 | FE2 | O2B | 81.8° | 180.0° |
| O23 | FE2 | O2U | 153.3° | 90.0° |
| FE2 | O23 | FE3 | 116.3° | 119.9° |
| FE2 | O23 | O3U | 132.4° | 170.7° |
| O2A | FE2 | O2B | 89.2° | 90.0° |
| O2A | FE2 | O2U | 94.0° | 180.0° |
| FE2 | O2A | H2A | 109.5° | 106.8° |
| O2B | FE2 | O2U | 87.8° | 90.0° |
| FE2 | O2B | H2B | 109.5° | 106.8° |
| FE2 | O2U | H2U | 109.5° | 106.8° |
| O3A | FE3 | O3B | 92.3° | 94.5° |
| O3A | FE3 | O3U | 87.3° | 120.0° |
| O3A | FE3 | O23 | 72.1° | 159.8° |
| O3A | FE3 | O13 | 83.0° | 102.0° |
| FE3 | O3A | H3A | 109.5° | 106.8° |
| O3B | FE3 | O3U | 87.8° | 117.9° |
| O3B | FE3 | O23 | 131.6° | 90.6° |
| O3B | FE3 | O13 | 102.1° | 90.2° |
| FE3 | O3B | H3B | 109.5° | 106.8° |
| O3U | FE3 | O23 | 47.1° | 41.7° |
| O3U | FE3 | O13 | 166.3° | 124.8° |
| FE3 | O3U | O23 | 61.0° | 68.9° |
| O23 | FE3 | O13 | 120.2° | 97.5° |
| FE3 | O23 | O3U | 71.9° | 69.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | FE1 | O12 | O1A | 120.2° | 95.2° |
| O13 | FE1 | O12 | O1B | 147.0° | 24.7° |
| O13 | FE1 | O12 | O1U | 58.1° | 144.7° |
| O13 | FE1 | O1A | O1B | 138.4° | 90.0° |
| O13 | FE1 | O1A | O1U | 61.8° | 90.0° |
| O13 | FE1 | O1B | O1U | 22.3° | 90.0° |
| FE1 | O13 | FE3 | O3A | 127.7° | 44.1° |
| FE1 | O13 | FE3 | O3B | 141.4° | 138.8° |
| FE1 | O13 | FE3 | O3U | 82.8° | 96.3° |
| FE1 | O13 | FE3 | O23 | 63.2° | 130.6° |
| O13 | FE1 | O12 | H12 | 180.0° | 84.8° |
| O13 | FE1 | O1A | H1A | 180.0° | 179.9° |
| O13 | FE1 | O1B | H1B | 180.0° | 90.0° |
| O13 | FE1 | O1U | H1U | 180.0° | 90.0° |
| O12 | FE1 | O1A | O1B | 104.1° | 90.0° |
| O12 | FE1 | O1A | O1U | 179.3° | 90.1° |
| O12 | FE1 | O1B | O1U | 154.5° | 90.0° |
| O12 | FE1 | O13 | FE3 | 32.4° | 67.4° |
| O12 | FE1 | O1A | H1A | 62.6° | 0.1° |
| O12 | FE1 | O1B | H1B | 47.9° | 90.0° |
| O12 | FE1 | O1U | H1U | 112.6° | 90.0° |
| O1A | FE1 | O1B | O1U | 95.9° | 179.9° |
| O1A | FE1 | O13 | FE3 | 151.6° | 162.6° |
| O1A | FE1 | O12 | H12 | 59.8° | 180.0° |
| O1A | FE1 | O1B | H1B | 61.7° | 0.0° |
| O1A | FE1 | O1U | H1U | 69.0° | 0.1° |
| O1B | FE1 | O13 | FE3 | 98.9° | 42.7° |
| O1B | FE1 | O12 | H12 | 33.0° | 60.1° |
| O1B | FE1 | O1A | H1A | 41.6° | 90.1° |
| O1B | FE1 | O1U | H1U | 17.7° | 180.0° |
| O1U | FE1 | O13 | FE3 | 123.7° | 77.3° |
| O1U | FE1 | O12 | H12 | 121.9° | 59.9° |
| O1U | FE1 | O1A | H1A | 118.2° | 90.0° |
| O1U | FE1 | O1B | H1B | 157.7° | 180.0° |
| O23 | FE2 | O2A | O2B | 81.0° | 180.0° |
| O23 | FE2 | O2A | O2U | 168.7° | 172.3° |
| O23 | FE2 | O2B | O2U | 155.4° | 104.4° |
| FE2 | O23 | FE3 | O3A | 127.5° | 151.1° |
| FE2 | O23 | FE3 | O3B | 155.8° | 46.2° |
| FE2 | O23 | O3U | FE3 | 109.4° | 180.0° |
| FE2 | O23 | FE3 | O13 | 57.1° | 44.1° |
| O23 | FE2 | O2A | H2A | 180.0° | 2.2° |
| O23 | FE2 | O2B | H2B | 180.0° | 149.3° |
| O23 | FE2 | O2U | H2U | 180.0° | 135.0° |
| O2A | FE2 | O2B | O2U | 94.0° | 180.0° |
| O2A | FE2 | O23 | FE3 | 148.2° | 82.9° |
| O2A | FE2 | O23 | O3U | 122.8° | 97.1° |
| O2A | FE2 | O2B | H2B | 69.4° | 135.1° |
| O2A | FE2 | O2U | H2U | 24.1° | 37.4° |
| O2B | FE2 | O23 | FE3 | 125.7° | 158.5° |
| O2B | FE2 | O23 | O3U | 36.6° | 21.5° |
| O2B | FE2 | O2A | H2A | 99.0° | 177.8° |
| O2B | FE2 | O2U | H2U | 113.2° | 45.0° |
| O2U | FE2 | O23 | FE3 | 57.5° | 97.1° |
| O2U | FE2 | O23 | O3U | 31.5° | 82.9° |
| O2U | FE2 | O2A | H2A | 11.3° | 174.6° |
| O2U | FE2 | O2B | H2B | 24.6° | 44.9° |
| O3A | FE3 | O3B | O3U | 87.2° | 127.6° |
| O3A | FE3 | O3B | O23 | 67.9° | 160.4° |
| O3A | FE3 | O3B | O13 | 83.3° | 102.1° |
| O3A | FE3 | O3U | O23 | 67.9° | 168.9° |
| O3A | FE3 | O3U | O13 | 44.6° | 133.9° |
| O3A | FE3 | O23 | O13 | 70.3° | 164.8° |
| O3A | FE3 | O3B | H3B | 180.0° | 3.8° |
| O3B | FE3 | O3U | O23 | 160.3° | 54.7° |
| O3B | FE3 | O3U | O13 | 137.0° | 111.9° |
| O3B | FE3 | O23 | O13 | 147.0° | 90.3° |
| O3B | FE3 | O3A | H3A | 180.0° | 165.9° |
| O3U | FE3 | O23 | O13 | 173.8° | 135.9° |
| O3U | FE3 | O3A | H3A | 92.3° | 68.1° |
| O3U | FE3 | O3B | H3B | 92.8° | 131.4° |
| O23 | FE3 | O3A | H3A | 46.8° | 89.9° |
| O23 | FE3 | O3B | H3B | 112.1° | 164.2° |
| O13 | FE3 | O3A | H3A | 78.1° | 74.7° |
| O13 | FE3 | O3B | H3B | 96.7° | 98.3° |
