LFH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
FE1 | S1 | sing | 0.00Å | 2.12Å | |
FE1 | S2 | sing | 0.00Å | 2.17Å | |
FE1 | C3 | sing | 0.00Å | 1.81Å | |
FE1 | C4 | sing | 0.00Å | 1.83Å | |
FE1 | C5 | sing | 0.00Å | 1.87Å | |
FE2 | S1 | sing | 0.00Å | 2.14Å | |
FE2 | S2 | sing | 0.00Å | 2.14Å | |
FE2 | C5 | sing | 0.00Å | 1.84Å | |
FE2 | C6 | sing | 0.00Å | 1.86Å | |
FE2 | C7 | sing | 0.00Å | 1.83Å | |
S1 | C1 | sing | 0.00Å | 1.65Å | |
S2 | C2 | sing | 0.00Å | 1.64Å | |
O3 | C3 | trip | 0.00Å | 1.18Å | |
N4 | C4 | trip | 0.00Å | 1.14Å | |
O5 | C5 | doub | 0.00Å | 1.22Å | |
N6 | C6 | trip | 0.00Å | 1.17Å | |
O7 | C7 | trip | 0.00Å | 1.20Å | |
C2 | N1 | sing | 0.00Å | 1.47Å | |
N1 | C1 | sing | 0.00Å | 1.48Å | |
FE2 | S | sing | 0.00Å | 2.43Å | |
C2 | H7 | sing | 0.00Å | 1.10Å | |
C2 | H8 | sing | 0.00Å | 1.10Å | |
N1 | H9 | sing | 0.00Å | 1.00Å | |
C1 | H11 | sing | 0.00Å | 1.10Å | |
C1 | H12 | sing | 0.00Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
S1 | FE1 | S2 | 78.6° | 90.0° |
S1 | FE1 | C3 | 171.0° | 90.0° |
S1 | FE1 | C4 | 87.8° | 90.0° |
S1 | FE1 | C5 | 83.8° | 90.0° |
FE1 | S1 | FE2 | 77.8° | 90.0° |
FE1 | S1 | C1 | 114.7° | 90.0° |
S2 | FE1 | C3 | 96.3° | 90.0° |
S2 | FE1 | C4 | 162.2° | 90.0° |
S2 | FE1 | C5 | 79.8° | 90.0° |
FE1 | S2 | FE2 | 76.7° | 90.0° |
FE1 | S2 | C2 | 114.3° | 90.0° |
C3 | FE1 | C4 | 95.6° | 90.0° |
C3 | FE1 | C5 | 88.0° | 90.0° |
FE1 | C3 | O3 | 175.5° | 90.0° |
C4 | FE1 | C5 | 87.4° | 90.0° |
FE1 | C4 | N4 | 170.9° | 90.0° |
FE1 | C5 | FE2 | 92.5° | 90.0° |
FE1 | C5 | O5 | 136.1° | 90.0° |
S1 | FE2 | S2 | 78.7° | 90.0° |
S1 | FE2 | C5 | 83.8° | 90.0° |
S1 | FE2 | C6 | 166.0° | 90.0° |
S1 | FE2 | C7 | 92.2° | 90.0° |
FE2 | S1 | C1 | 114.6° | 90.0° |
S1 | FE2 | S | 91.4° | 90.0° |
S2 | FE2 | C5 | 81.2° | 90.0° |
S2 | FE2 | C6 | 97.4° | 90.0° |
S2 | FE2 | C7 | 166.7° | 90.0° |
FE2 | S2 | C2 | 116.4° | 90.0° |
S2 | FE2 | S | 96.7° | 90.0° |
C5 | FE2 | C6 | 82.2° | 90.0° |
C5 | FE2 | C7 | 88.2° | 90.0° |
FE2 | C5 | O5 | 131.4° | 90.0° |
C5 | FE2 | S | 175.0° | 90.0° |
C6 | FE2 | C7 | 89.1° | 90.0° |
FE2 | C6 | N6 | 171.8° | 90.0° |
C6 | FE2 | S | 102.5° | 90.0° |
FE2 | C7 | O7 | 176.6° | 90.0° |
C7 | FE2 | S | 93.2° | 90.0° |
S1 | C1 | N1 | 111.6° | 90.0° |
S1 | C1 | H11 | 108.9° | 90.0° |
S1 | C1 | H12 | 108.9° | 90.0° |
S2 | C2 | N1 | 110.2° | 90.0° |
S2 | C2 | H7 | 109.3° | 90.0° |
S2 | C2 | H8 | 109.3° | 90.0° |
C2 | N1 | C1 | 118.7° | 90.0° |
N1 | C2 | H7 | 109.3° | 90.0° |
N1 | C2 | H8 | 109.3° | 90.0° |
C2 | N1 | H9 | 107.1° | 90.0° |
C1 | N1 | H9 | 107.1° | 90.0° |
N1 | C1 | H11 | 109.0° | 90.0° |
N1 | C1 | H12 | 109.0° | 90.0° |
H7 | C2 | H8 | 109.5° | 90.0° |
H11 | C1 | H12 | 109.5° | 90.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S1 | FE1 | S2 | C3 | 172.5° | 90.0° |
S1 | FE1 | S2 | C4 | 40.9° | 90.0° |
S1 | FE1 | S2 | C5 | 85.7° | 90.0° |
S1 | FE1 | C3 | C4 | 112.0° | 90.0° |
S1 | FE1 | C3 | C5 | 24.8° | 90.0° |
S1 | FE1 | C4 | C5 | 83.9° | 90.0° |
FE1 | S1 | FE2 | C1 | 111.8° | 90.0° |
S1 | FE1 | S2 | FE2 | 49.2° | 90.0° |
S1 | FE1 | C5 | FE2 | 37.0° | 90.0° |
FE1 | S1 | FE2 | C6 | 25.2° | 90.0° |
FE1 | S1 | FE2 | C7 | 120.5° | 90.0° |
S1 | FE1 | S2 | C2 | 64.0° | 90.0° |
S1 | FE1 | C3 | O3 | 74.7° | 90.0° |
S1 | FE1 | C4 | N4 | 28.5° | 90.0° |
S1 | FE1 | C5 | O5 | 143.9° | 90.0° |
FE1 | S1 | C1 | N1 | 69.0° | 90.0° |
FE1 | S1 | FE2 | S | 146.3° | 90.0° |
FE1 | S1 | C1 | H11 | 51.3° | 90.0° |
FE1 | S1 | C1 | H12 | 170.6° | 90.0° |
S2 | FE1 | C3 | C4 | 166.7° | 90.0° |
S2 | FE1 | C3 | C5 | 79.5° | 90.0° |
S2 | FE1 | C4 | C5 | 44.0° | 90.0° |
FE1 | S2 | FE2 | C2 | 110.8° | 90.0° |
S2 | FE1 | C5 | FE2 | 42.4° | 90.0° |
FE1 | S2 | FE2 | C6 | 117.9° | 90.0° |
FE1 | S2 | FE2 | C7 | 0.7° | 90.0° |
S2 | FE1 | S1 | C1 | 62.8° | 90.0° |
S2 | FE1 | C3 | O3 | 20.0° | 90.0° |
S2 | FE1 | C4 | N4 | 11.4° | 90.0° |
S2 | FE1 | C5 | O5 | 136.7° | 90.0° |
FE1 | S2 | C2 | N1 | 69.8° | 90.0° |
FE1 | S2 | FE2 | S | 138.5° | 90.0° |
FE1 | S2 | C2 | H7 | 170.1° | 90.0° |
FE1 | S2 | C2 | H8 | 50.3° | 90.0° |
C3 | FE1 | C4 | C5 | 87.7° | 90.0° |
C3 | FE1 | S1 | FE2 | 7.0° | 90.0° |
C3 | FE1 | S2 | FE2 | 123.3° | 90.0° |
C3 | FE1 | C5 | FE2 | 139.2° | 90.0° |
C3 | FE1 | S1 | C1 | 118.7° | 90.0° |
C3 | FE1 | S2 | C2 | 123.5° | 90.0° |
C3 | FE1 | C4 | N4 | 143.1° | 90.0° |
C3 | FE1 | C5 | O5 | 39.9° | 90.0° |
C4 | FE1 | S1 | FE2 | 119.5° | 90.0° |
C4 | FE1 | S2 | FE2 | 8.3° | 90.0° |
C4 | FE1 | C5 | FE2 | 125.1° | 90.0° |
C4 | FE1 | S1 | C1 | 128.8° | 90.0° |
C4 | FE1 | S2 | C2 | 104.9° | 90.0° |
C4 | FE1 | C3 | O3 | 173.3° | 90.0° |
C4 | FE1 | C5 | O5 | 55.8° | 90.0° |
FE1 | C5 | FE2 | O5 | 179.2° | 90.0° |
FE1 | C5 | FE2 | C6 | 141.7° | 90.0° |
FE1 | C5 | FE2 | C7 | 129.0° | 90.0° |
C5 | FE1 | S1 | C1 | 143.6° | 90.0° |
C5 | FE1 | S2 | C2 | 149.7° | 90.0° |
C5 | FE1 | C3 | O3 | 99.5° | 90.0° |
C5 | FE1 | C4 | N4 | 55.4° | 90.0° |
FE1 | C5 | FE2 | S | 21.9° | 90.0° |
S1 | FE2 | S2 | C5 | 85.4° | 90.0° |
S1 | FE2 | S2 | C6 | 166.3° | 90.0° |
S1 | FE2 | S2 | C7 | 47.7° | 90.0° |
S1 | FE2 | S2 | S | 90.1° | 90.0° |
S1 | FE2 | C5 | C6 | 178.2° | 90.0° |
S1 | FE2 | C5 | C7 | 92.4° | 90.0° |
S1 | FE2 | C5 | S | 14.6° | 90.0° |
S1 | FE2 | C6 | C7 | 95.6° | 90.0° |
S1 | FE2 | C6 | S | 171.3° | 90.0° |
S1 | FE2 | C7 | S | 91.5° | 90.0° |
S1 | FE2 | S2 | C2 | 62.3° | 90.0° |
S1 | FE2 | C5 | O5 | 144.3° | 90.0° |
S1 | FE2 | C6 | N6 | 41.5° | 90.0° |
S1 | FE2 | C7 | O7 | 17.4° | 90.0° |
FE2 | S1 | C1 | N1 | 18.4° | 90.0° |
FE2 | S1 | C1 | H11 | 138.7° | 90.0° |
FE2 | S1 | C1 | H12 | 101.9° | 90.0° |
S2 | FE2 | C5 | C6 | 98.7° | 90.0° |
S2 | FE2 | C5 | C7 | 171.9° | 90.0° |
S2 | FE2 | C5 | S | 64.9° | 90.0° |
S2 | FE2 | C6 | C7 | 168.4° | 90.0° |
S2 | FE2 | C6 | S | 98.5° | 90.0° |
S2 | FE2 | C7 | S | 138.0° | 90.0° |
S2 | FE2 | S1 | C1 | 62.0° | 90.0° |
S2 | FE2 | C5 | O5 | 136.3° | 90.0° |
S2 | FE2 | C6 | N6 | 114.3° | 90.0° |
S2 | FE2 | C7 | O7 | 29.2° | 90.0° |
FE2 | S2 | C2 | N1 | 16.9° | 90.0° |
FE2 | S2 | C2 | H7 | 103.3° | 90.0° |
FE2 | S2 | C2 | H8 | 137.0° | 90.0° |
C5 | FE2 | C6 | C7 | 88.4° | 90.0° |
C5 | FE2 | C6 | S | 178.6° | 90.0° |
C5 | FE2 | C7 | S | 175.3° | 90.0° |
C5 | FE2 | S1 | C1 | 144.2° | 90.0° |
C5 | FE2 | S2 | C2 | 147.7° | 90.0° |
C5 | FE2 | C6 | N6 | 34.3° | 90.0° |
C5 | FE2 | C7 | O7 | 66.4° | 90.0° |
C6 | FE2 | C7 | S | 102.5° | 90.0° |
C6 | FE2 | S1 | C1 | 137.0° | 90.0° |
C6 | FE2 | S2 | C2 | 131.3° | 90.0° |
C6 | FE2 | C5 | O5 | 37.5° | 90.0° |
C6 | FE2 | C7 | O7 | 148.7° | 90.0° |
C7 | FE2 | S1 | C1 | 127.8° | 90.0° |
C7 | FE2 | S2 | C2 | 110.0° | 90.0° |
C7 | FE2 | C5 | O5 | 51.8° | 90.0° |
C7 | FE2 | C6 | N6 | 54.1° | 90.0° |
S1 | C1 | N1 | C2 | 57.5° | 90.0° |
S1 | C1 | N1 | H11 | 120.3° | 90.0° |
S1 | C1 | N1 | H12 | 120.3° | 90.0° |
C1 | S1 | FE2 | S | 34.5° | 90.0° |
S1 | C1 | N1 | H9 | 63.8° | 90.0° |
S1 | C1 | H11 | H12 | 119.0° | 90.0° |
S2 | C2 | N1 | H7 | 120.1° | 90.0° |
S2 | C2 | N1 | H8 | 120.1° | 90.0° |
S2 | C2 | N1 | C1 | 58.0° | 90.0° |
C2 | S2 | FE2 | S | 27.7° | 90.0° |
S2 | C2 | H7 | H8 | 119.6° | 90.0° |
S2 | C2 | N1 | H9 | 63.3° | 90.0° |
O5 | C5 | FE2 | S | 158.9° | 90.0° |
N6 | C6 | FE2 | S | 147.2° | 90.0° |
O7 | C7 | FE2 | S | 108.9° | 90.0° |
C2 | N1 | C1 | H9 | 121.3° | 90.0° |
N1 | C2 | H7 | H8 | 119.7° | 90.0° |
C2 | N1 | C1 | H11 | 62.8° | 90.0° |
C2 | N1 | C1 | H12 | 177.8° | 90.0° |
C1 | N1 | C2 | H7 | 178.2° | 90.0° |
C1 | N1 | C2 | H8 | 62.1° | 90.0° |
N1 | C1 | H11 | H12 | 119.1° | 90.0° |
H7 | C2 | N1 | H9 | 56.8° | 90.0° |
H8 | C2 | N1 | H9 | 176.6° | 90.0° |
H9 | N1 | C1 | H11 | 175.9° | 90.0° |
H9 | N1 | C1 | H12 | 56.5° | 90.0° |