5EI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O8 | C9 | doub | 1.21Å | 1.21Å | |
CB2 | CB3 | doub | 1.38Å | 1.39Å | Aromatic |
CB2 | CB1 | sing | 1.40Å | 1.39Å | Aromatic |
CB3 | CB4 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | CB1 | sing | 1.48Å | 1.50Å | |
C9 | O3 | sing | 1.35Å | 1.34Å | |
CB1 | CB6 | doub | 1.40Å | 1.40Å | Aromatic |
C7 | O1 | sing | 1.43Å | 1.45Å | |
CB4 | C10 | sing | 1.51Å | 1.51Å | |
CB4 | CB5 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C2 | sing | 1.53Å | 1.52Å | |
C3 | O3 | sing | 1.45Å | 1.45Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C1 | O1 | sing | 1.43Å | 1.40Å | |
C1 | O5 | sing | 1.43Å | 1.42Å | |
C2 | O2 | sing | 1.45Å | 1.45Å | |
CB6 | CB5 | sing | 1.38Å | 1.39Å | Aromatic |
O7 | C8 | doub | 1.21Å | 1.21Å | |
C5 | C4 | sing | 1.53Å | 1.53Å | |
C5 | O5 | sing | 1.43Å | 1.43Å | |
C5 | C6 | sing | 1.53Å | 1.50Å | |
C4 | O4 | sing | 1.43Å | 1.43Å | |
O2 | C8 | sing | 1.35Å | 1.36Å | |
C8 | CA1 | sing | 1.48Å | 1.50Å | |
O6 | C6 | sing | 1.43Å | 1.43Å | |
CA1 | CA6 | doub | 1.40Å | 1.40Å | Aromatic |
CA1 | CA2 | sing | 1.40Å | 1.39Å | Aromatic |
CA6 | CA5 | sing | 1.38Å | 1.38Å | Aromatic |
CA2 | CA3 | doub | 1.38Å | 1.39Å | Aromatic |
CA5 | CA4 | doub | 1.38Å | 1.38Å | Aromatic |
CA3 | CA4 | sing | 1.38Å | 1.39Å | Aromatic |
CA3 | N1 | sing | 1.48Å | 1.48Å | |
ON2 | N1 | sing | 1.22Å | 1.25Å | |
N1 | ON1 | doub | 1.22Å | 1.24Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C6 | H2 | sing | 1.09Å | 1.10Å | |
C6 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H5 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C2 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H8 | sing | 1.09Å | 1.10Å | |
C7 | H9 | sing | 1.09Å | 1.10Å | |
C7 | H10 | sing | 1.09Å | 1.10Å | |
O4 | H11 | sing | 0.97Å | 0.95Å | |
O6 | H12 | sing | 0.97Å | 0.95Å | |
CB2 | H13 | sing | 1.08Å | 1.08Å | |
CB6 | H14 | sing | 1.08Å | 1.08Å | |
CB3 | H15 | sing | 1.08Å | 1.08Å | |
CB5 | H16 | sing | 1.08Å | 1.08Å | |
C10 | H17 | sing | 1.09Å | 1.10Å | |
C10 | H18 | sing | 1.09Å | 1.10Å | |
C10 | H19 | sing | 1.09Å | 1.10Å | |
CA6 | H20 | sing | 1.08Å | 1.08Å | |
CA2 | H21 | sing | 1.08Å | 1.08Å | |
CA5 | H22 | sing | 1.08Å | 1.08Å | |
CA4 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O8 | C9 | CB1 | 123.6° | 120.0° |
O8 | C9 | O3 | 123.7° | 120.0° |
CB3 | CB2 | CB1 | 120.6° | 119.8° |
CB2 | CB3 | CB4 | 121.4° | 120.1° |
CB3 | CB2 | H13 | 119.7° | 120.1° |
CB2 | CB3 | H15 | 119.3° | 119.9° |
CB2 | CB1 | C9 | 118.5° | 120.2° |
CB2 | CB1 | CB6 | 118.2° | 119.7° |
CB1 | CB2 | H13 | 119.7° | 120.1° |
CB3 | CB4 | C10 | 121.0° | 119.8° |
CB3 | CB4 | CB5 | 117.9° | 120.4° |
CB4 | CB3 | H15 | 119.3° | 120.0° |
CB1 | C9 | O3 | 112.7° | 120.0° |
C9 | CB1 | CB6 | 123.3° | 120.1° |
C9 | O3 | C3 | 117.2° | 117.0° |
CB1 | CB6 | CB5 | 120.5° | 119.8° |
CB1 | CB6 | H14 | 119.7° | 120.1° |
C7 | O1 | C1 | 113.8° | 114.0° |
O1 | C7 | H8 | 109.5° | 109.5° |
O1 | C7 | H9 | 109.5° | 109.4° |
O1 | C7 | H10 | 109.5° | 109.4° |
C10 | CB4 | CB5 | 121.1° | 119.8° |
CB4 | C10 | H17 | 109.5° | 109.5° |
CB4 | C10 | H18 | 109.5° | 109.5° |
CB4 | C10 | H19 | 109.5° | 109.5° |
CB4 | CB5 | CB6 | 121.4° | 120.1° |
CB4 | CB5 | H16 | 119.3° | 119.9° |
C2 | C3 | O3 | 107.5° | 109.5° |
C2 | C3 | C4 | 112.7° | 109.0° |
C3 | C2 | C1 | 110.0° | 109.2° |
C3 | C2 | O2 | 109.3° | 109.5° |
C2 | C3 | H6 | 108.0° | 109.5° |
C3 | C2 | H7 | 108.4° | 109.5° |
O3 | C3 | C4 | 111.8° | 109.6° |
O3 | C3 | H6 | 108.9° | 109.5° |
C3 | C4 | C5 | 111.1° | 109.2° |
C3 | C4 | O4 | 111.7° | 109.5° |
C3 | C4 | H5 | 107.6° | 109.6° |
C4 | C3 | H6 | 107.8° | 109.6° |
C2 | C1 | O1 | 109.4° | 109.5° |
C2 | C1 | O5 | 112.8° | 109.4° |
C1 | C2 | O2 | 111.6° | 109.5° |
C2 | C1 | H1 | 108.5° | 109.5° |
C1 | C2 | H7 | 108.3° | 109.5° |
O1 | C1 | O5 | 105.8° | 109.5° |
O1 | C1 | H1 | 110.2° | 109.5° |
C1 | O5 | C5 | 111.8° | 114.1° |
O5 | C1 | H1 | 110.0° | 109.5° |
C2 | O2 | C8 | 118.1° | 117.0° |
O2 | C2 | H7 | 109.3° | 109.6° |
CB5 | CB6 | H14 | 119.8° | 120.1° |
CB6 | CB5 | H16 | 119.3° | 119.9° |
O7 | C8 | O2 | 123.8° | 120.0° |
O7 | C8 | CA1 | 122.9° | 120.0° |
C4 | C5 | O5 | 109.9° | 109.4° |
C4 | C5 | C6 | 115.8° | 109.5° |
C5 | C4 | O4 | 109.7° | 109.6° |
C4 | C5 | H4 | 108.0° | 109.5° |
C5 | C4 | H5 | 107.6° | 109.5° |
O5 | C5 | C6 | 105.5° | 109.5° |
O5 | C5 | H4 | 109.2° | 109.5° |
C5 | C6 | O6 | 113.2° | 109.5° |
C5 | C6 | H2 | 108.6° | 109.5° |
C5 | C6 | H3 | 108.6° | 109.5° |
C6 | C5 | H4 | 108.4° | 109.5° |
O4 | C4 | H5 | 109.0° | 109.5° |
C4 | O4 | H11 | 109.5° | 114.0° |
O2 | C8 | CA1 | 113.2° | 120.0° |
C8 | CA1 | CA6 | 115.7° | 120.1° |
C8 | CA1 | CA2 | 124.7° | 120.2° |
O6 | C6 | H2 | 108.5° | 109.5° |
O6 | C6 | H3 | 108.5° | 109.4° |
C6 | O6 | H12 | 109.5° | 114.0° |
CA6 | CA1 | CA2 | 119.3° | 119.7° |
CA1 | CA6 | CA5 | 120.7° | 119.8° |
CA1 | CA6 | H20 | 119.7° | 120.2° |
CA1 | CA2 | CA3 | 118.6° | 119.9° |
CA1 | CA2 | H21 | 120.7° | 120.1° |
CA6 | CA5 | CA4 | 120.7° | 120.2° |
CA5 | CA6 | H20 | 119.7° | 120.0° |
CA6 | CA5 | H22 | 119.7° | 119.9° |
CA2 | CA3 | CA4 | 122.6° | 120.2° |
CA2 | CA3 | N1 | 119.2° | 120.0° |
CA3 | CA2 | H21 | 120.7° | 120.1° |
CA5 | CA4 | CA3 | 118.1° | 120.2° |
CA4 | CA5 | H22 | 119.7° | 119.9° |
CA5 | CA4 | H23 | 120.9° | 119.9° |
CA4 | CA3 | N1 | 118.1° | 119.9° |
CA3 | CA4 | H23 | 121.0° | 119.9° |
CA3 | N1 | ON2 | 118.7° | 120.0° |
CA3 | N1 | ON1 | 117.3° | 120.0° |
ON2 | N1 | ON1 | 123.8° | 120.0° |
H2 | C6 | H3 | 109.5° | 109.5° |
H8 | C7 | H9 | 109.5° | 109.5° |
H8 | C7 | H10 | 109.4° | 109.5° |
H9 | C7 | H10 | 109.5° | 109.5° |
H17 | C10 | H18 | 109.5° | 109.4° |
H17 | C10 | H19 | 109.5° | 109.5° |
H18 | C10 | H19 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O8 | C9 | CB1 | CB2 | 3.8° | 179.7° |
O8 | C9 | CB1 | O3 | 177.5° | 179.9° |
O8 | C9 | CB1 | CB6 | 173.1° | 0.1° |
O8 | C9 | O3 | C3 | 8.1° | 0.0° |
CB3 | CB2 | CB1 | H13 | 180.0° | 180.0° |
CB2 | CB3 | CB4 | H15 | 180.0° | 180.0° |
CB3 | CB2 | CB1 | C9 | 177.2° | 180.0° |
CB3 | CB2 | CB1 | CB6 | 0.2° | 0.2° |
CB2 | CB3 | CB4 | C10 | 177.8° | 180.0° |
CB2 | CB3 | CB4 | CB5 | 0.9° | 0.2° |
CB1 | CB2 | CB3 | CB4 | 0.7° | 0.0° |
CB2 | CB1 | C9 | CB6 | 176.9° | 179.8° |
CB2 | CB1 | C9 | O3 | 178.7° | 0.2° |
CB2 | CB1 | CB6 | CB5 | 0.0° | 0.2° |
CB2 | CB1 | CB6 | H14 | 180.0° | 179.7° |
CB1 | CB2 | CB3 | H15 | 179.3° | 180.0° |
CB3 | CB4 | C10 | CB5 | 178.7° | 179.8° |
CB3 | CB4 | CB5 | CB6 | 0.7° | 0.3° |
CB4 | CB3 | CB2 | H13 | 179.3° | 180.0° |
CB3 | CB4 | CB5 | H16 | 179.3° | 179.8° |
CB3 | CB4 | C10 | H17 | 89.4° | 90.0° |
CB3 | CB4 | C10 | H18 | 150.6° | 150.0° |
CB3 | CB4 | C10 | H19 | 30.6° | 30.0° |
CB1 | C9 | O3 | C3 | 169.4° | 180.0° |
C9 | CB1 | CB6 | CB5 | 176.9° | 180.0° |
C9 | CB1 | CB2 | H13 | 2.8° | 0.0° |
C9 | CB1 | CB6 | H14 | 3.1° | 0.0° |
O3 | C9 | CB1 | CB6 | 4.4° | 180.0° |
C9 | O3 | C3 | C2 | 144.9° | 150.0° |
C9 | O3 | C3 | C4 | 90.8° | 90.5° |
C9 | O3 | C3 | H6 | 28.2° | 29.8° |
CB1 | CB6 | CB5 | CB4 | 0.3° | 0.0° |
CB1 | CB6 | CB5 | H14 | 180.0° | 180.0° |
CB6 | CB1 | CB2 | H13 | 179.8° | 179.8° |
CB1 | CB6 | CB5 | H16 | 179.8° | 180.0° |
C7 | O1 | C1 | C2 | 155.8° | 175.0° |
C7 | O1 | C1 | O5 | 82.5° | 65.0° |
C7 | O1 | C1 | H1 | 36.5° | 55.0° |
O1 | C7 | H8 | H9 | 120.0° | 120.0° |
O1 | C7 | H8 | H10 | 120.0° | 120.0° |
O1 | C7 | H9 | H10 | 120.0° | 119.9° |
C10 | CB4 | CB5 | CB6 | 178.1° | 180.0° |
C10 | CB4 | CB3 | H15 | 2.2° | 0.0° |
C10 | CB4 | CB5 | H16 | 1.9° | 0.0° |
CB4 | C10 | H17 | H18 | 120.0° | 120.0° |
CB4 | C10 | H17 | H19 | 120.0° | 120.1° |
CB4 | C10 | H18 | H19 | 120.0° | 120.0° |
CB4 | CB5 | CB6 | H16 | 180.0° | 180.0° |
CB4 | CB5 | CB6 | H14 | 179.7° | 180.0° |
CB5 | CB4 | CB3 | H15 | 179.1° | 179.8° |
CB5 | CB4 | C10 | H17 | 89.3° | 89.7° |
CB5 | CB4 | C10 | H18 | 30.7° | 30.3° |
CB5 | CB4 | C10 | H19 | 150.6° | 150.2° |
C2 | C3 | O3 | C4 | 124.2° | 119.6° |
C2 | C3 | O3 | H6 | 116.8° | 120.2° |
C2 | C3 | C4 | H6 | 119.0° | 119.9° |
C3 | C2 | C1 | O2 | 121.5° | 119.9° |
C3 | C2 | C1 | H7 | 118.3° | 119.9° |
C3 | C2 | C1 | O1 | 170.7° | 177.6° |
C3 | C2 | C1 | O5 | 53.2° | 57.6° |
C3 | C2 | O2 | H7 | 118.4° | 120.2° |
C2 | C3 | C4 | C5 | 48.2° | 57.0° |
C2 | C3 | C4 | O4 | 74.7° | 62.9° |
C3 | C2 | O2 | C8 | 168.2° | 150.3° |
C3 | C2 | C1 | H1 | 69.0° | 62.4° |
C2 | C3 | C4 | H5 | 165.7° | 176.9° |
O3 | C3 | C4 | H6 | 119.7° | 120.2° |
O3 | C3 | C2 | C1 | 169.9° | 176.9° |
O3 | C3 | C2 | O2 | 47.1° | 56.9° |
O3 | C3 | C4 | C5 | 169.5° | 176.9° |
O3 | C3 | C4 | O4 | 46.6° | 56.9° |
O3 | C3 | C4 | H5 | 72.9° | 63.2° |
O3 | C3 | C2 | H7 | 71.9° | 63.3° |
C4 | C3 | C2 | C1 | 46.2° | 57.0° |
C4 | C3 | C2 | O2 | 76.6° | 62.9° |
C3 | C4 | C5 | O4 | 124.0° | 119.9° |
C3 | C4 | C5 | H5 | 117.5° | 120.0° |
C3 | C4 | C5 | O5 | 54.8° | 57.6° |
C3 | C4 | C5 | C6 | 174.1° | 177.6° |
C3 | C4 | O4 | H5 | 118.7° | 120.2° |
C3 | C4 | C5 | H4 | 64.3° | 62.3° |
C4 | C3 | C2 | H7 | 164.4° | 176.9° |
C3 | C4 | O4 | H11 | 180.0° | 179.7° |
C2 | C1 | O1 | O5 | 121.7° | 119.9° |
C2 | C1 | O1 | H1 | 119.3° | 120.0° |
C2 | C1 | O5 | H1 | 121.3° | 120.0° |
C1 | C2 | O2 | H7 | 119.7° | 120.1° |
C2 | C1 | O5 | C5 | 62.7° | 61.1° |
C1 | C2 | O2 | C8 | 69.9° | 90.0° |
C1 | C2 | C3 | H6 | 72.7° | 63.0° |
O1 | C1 | O5 | H1 | 119.1° | 120.0° |
O1 | C1 | C2 | O2 | 49.2° | 57.7° |
O1 | C1 | O5 | C5 | 177.7° | 178.9° |
O1 | C1 | C2 | H7 | 71.1° | 62.5° |
C1 | O1 | C7 | H8 | 180.0° | 180.0° |
C1 | O1 | C7 | H9 | 60.0° | 60.0° |
C1 | O1 | C7 | H10 | 60.0° | 60.0° |
O5 | C1 | C2 | O2 | 68.3° | 62.3° |
C1 | O5 | C5 | C4 | 62.5° | 61.1° |
C1 | O5 | C5 | C6 | 172.0° | 178.9° |
C1 | O5 | C5 | H4 | 55.7° | 58.8° |
O5 | C1 | C2 | H7 | 171.4° | 177.5° |
C2 | O2 | C8 | O7 | 3.9° | 0.0° |
C2 | O2 | C8 | CA1 | 174.0° | 180.0° |
O2 | C2 | C1 | H1 | 169.5° | 177.7° |
O2 | C2 | C3 | H6 | 164.4° | 177.1° |
O7 | C8 | O2 | CA1 | 177.9° | 180.0° |
O7 | C8 | CA1 | CA6 | 16.8° | 180.0° |
O7 | C8 | CA1 | CA2 | 169.0° | 0.3° |
C4 | C5 | O5 | C6 | 125.5° | 120.0° |
C4 | C5 | O5 | H4 | 118.2° | 120.0° |
C4 | C5 | C6 | H4 | 121.4° | 120.1° |
C5 | C4 | O4 | H5 | 117.7° | 120.1° |
C4 | C5 | C6 | O6 | 178.2° | 175.1° |
C4 | C5 | C6 | H2 | 61.2° | 55.0° |
C4 | C5 | C6 | H3 | 57.7° | 65.0° |
C5 | C4 | C3 | H6 | 70.9° | 62.9° |
C5 | C4 | O4 | H11 | 56.4° | 60.0° |
O5 | C5 | C6 | H4 | 116.9° | 120.0° |
O5 | C5 | C4 | O4 | 69.2° | 62.3° |
O5 | C5 | C6 | O6 | 56.5° | 65.0° |
C5 | O5 | C1 | H1 | 58.6° | 58.8° |
O5 | C5 | C6 | H2 | 177.0° | 174.9° |
O5 | C5 | C6 | H3 | 64.0° | 54.9° |
O5 | C5 | C4 | H5 | 172.3° | 177.6° |
C6 | C5 | C4 | O4 | 50.1° | 57.7° |
C5 | C6 | O6 | H2 | 120.6° | 120.0° |
C5 | C6 | O6 | H3 | 120.6° | 120.0° |
C5 | C6 | H2 | H3 | 118.3° | 120.0° |
C6 | C5 | C4 | H5 | 68.4° | 62.5° |
C5 | C6 | O6 | H12 | 180.0° | 180.0° |
O4 | C4 | C5 | H4 | 171.7° | 177.7° |
O4 | C4 | C3 | H6 | 166.3° | 177.2° |
O2 | C8 | CA1 | CA6 | 165.3° | 0.0° |
O2 | C8 | CA1 | CA2 | 8.9° | 179.7° |
C8 | O2 | C2 | H7 | 49.8° | 30.1° |
C8 | CA1 | CA6 | CA2 | 174.5° | 179.7° |
C8 | CA1 | CA6 | CA5 | 174.2° | 180.0° |
C8 | CA1 | CA2 | CA3 | 174.4° | 180.0° |
C8 | CA1 | CA6 | H20 | 5.8° | 0.1° |
C8 | CA1 | CA2 | H21 | 5.6° | 0.0° |
O6 | C6 | H2 | H3 | 118.3° | 119.9° |
O6 | C6 | C5 | H4 | 60.4° | 55.0° |
CA1 | CA6 | CA5 | H20 | 180.0° | 180.0° |
CA6 | CA1 | CA2 | CA3 | 0.4° | 0.3° |
CA1 | CA6 | CA5 | CA4 | 0.8° | 0.0° |
CA6 | CA1 | CA2 | H21 | 179.6° | 179.8° |
CA1 | CA6 | CA5 | H22 | 179.2° | 180.0° |
CA2 | CA1 | CA6 | CA5 | 0.3° | 0.3° |
CA1 | CA2 | CA3 | H21 | 180.0° | 180.0° |
CA1 | CA2 | CA3 | CA4 | 0.6° | 0.1° |
CA1 | CA2 | CA3 | N1 | 177.5° | 180.0° |
CA2 | CA1 | CA6 | H20 | 179.7° | 179.8° |
CA6 | CA5 | CA4 | H22 | 180.0° | 179.9° |
CA6 | CA5 | CA4 | CA3 | 0.6° | 0.3° |
CA6 | CA5 | CA4 | H23 | 179.4° | 180.0° |
CA2 | CA3 | CA4 | CA5 | 0.1° | 0.2° |
CA2 | CA3 | CA4 | N1 | 176.9° | 180.0° |
CA2 | CA3 | N1 | ON2 | 7.9° | 180.0° |
CA2 | CA3 | N1 | ON1 | 177.1° | 0.0° |
CA2 | CA3 | CA4 | H23 | 179.9° | 180.0° |
CA5 | CA4 | CA3 | H23 | 180.0° | 179.8° |
CA5 | CA4 | CA3 | N1 | 177.0° | 179.8° |
CA4 | CA5 | CA6 | H20 | 179.2° | 180.0° |
CA4 | CA3 | N1 | ON2 | 169.1° | 0.0° |
CA4 | CA3 | N1 | ON1 | 6.0° | 180.0° |
CA4 | CA3 | CA2 | H21 | 179.4° | 180.0° |
CA3 | CA4 | CA5 | H22 | 179.4° | 179.8° |
CA3 | N1 | ON2 | ON1 | 174.7° | 179.9° |
N1 | CA3 | CA2 | H21 | 2.5° | 0.0° |
N1 | CA3 | CA4 | H23 | 3.0° | 0.0° |
H1 | C1 | C2 | H7 | 49.3° | 57.5° |
H2 | C6 | C5 | H4 | 60.2° | 65.0° |
H2 | C6 | O6 | H12 | 59.5° | 59.9° |
H3 | C6 | C5 | H4 | 179.1° | 174.9° |
H3 | C6 | O6 | H12 | 59.4° | 60.0° |
H4 | C5 | C4 | H5 | 53.2° | 57.6° |
H5 | C4 | C3 | H6 | 46.7° | 57.0° |
H5 | C4 | O4 | H11 | 61.3° | 60.1° |
H6 | C3 | C2 | H7 | 45.5° | 56.9° |
H8 | C7 | H9 | H10 | 120.0° | 120.1° |
H13 | CB2 | CB3 | H15 | 0.7° | 0.0° |
H14 | CB6 | CB5 | H16 | 0.2° | 0.1° |
H17 | C10 | H18 | H19 | 120.0° | 119.9° |
H20 | CA6 | CA5 | H22 | 0.8° | 0.0° |
H22 | CA5 | CA4 | H23 | 0.6° | 0.0° |