59O
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O8 | C9 | doub | 1.21Å | 1.20Å | |
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 | 1.48Å | |
C9 | O3 | sing | 1.35Å | 1.32Å | |
CB1 | CB6 | doub | 1.40Å | 1.40Å | Aromatic |
CB4 | C10 | sing | 1.51Å | 1.51Å | |
CB4 | CB5 | doub | 1.38Å | 1.39Å | Aromatic |
C7 | O1 | sing | 1.43Å | 1.40Å | |
C1 | C2 | sing | 1.53Å | 1.50Å | |
C1 | O1 | sing | 1.43Å | 1.40Å | |
C1 | O5 | sing | 1.43Å | 1.44Å | |
C3 | C2 | sing | 1.53Å | 1.51Å | |
C3 | O3 | sing | 1.45Å | 1.44Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C2 | O2 | sing | 1.45Å | 1.45Å | |
CB6 | CB5 | sing | 1.38Å | 1.39Å | Aromatic |
O7 | C8 | doub | 1.22Å | 1.20Å | |
C5 | O5 | sing | 1.43Å | 1.44Å | |
C5 | C4 | sing | 1.53Å | 1.54Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
C4 | O4 | sing | 1.43Å | 1.43Å | |
O2 | C8 | sing | 1.35Å | 1.35Å | |
C8 | CA1 | sing | 1.48Å | 1.49Å | |
O6 | C6 | sing | 1.43Å | 1.44Å | |
CA1 | CA6 | doub | 1.40Å | 1.41Å | Aromatic |
CA1 | CA2 | sing | 1.40Å | 1.40Å | Aromatic |
ON2 | N1 | sing | 1.22Å | 1.23Å | |
CA6 | CA5 | sing | 1.38Å | 1.39Å | Aromatic |
N1 | CA2 | sing | 1.48Å | 1.49Å | |
N1 | ON1 | doub | 1.22Å | 1.28Å | |
CA2 | CA3 | doub | 1.38Å | 1.36Å | Aromatic |
CA5 | CA4 | doub | 1.39Å | 1.38Å | Aromatic |
CA3 | CA4 | sing | 1.39Å | 1.37Å | Aromatic |
CA4 | CL24 | sing | 1.74Å | 1.73Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C10 | H3 | sing | 1.09Å | 1.10Å | |
O6 | H4 | sing | 0.97Å | 0.95Å | |
C6 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H8 | sing | 1.09Å | 1.10Å | |
C7 | H9 | sing | 1.09Å | 1.10Å | |
C4 | H10 | sing | 1.09Å | 1.10Å | |
C3 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C2 | H13 | sing | 1.09Å | 1.10Å | |
C5 | H14 | sing | 1.09Å | 1.10Å | |
O4 | H15 | sing | 0.97Å | 0.95Å | |
CB2 | H16 | sing | 1.08Å | 1.08Å | |
CB6 | H17 | sing | 1.08Å | 1.08Å | |
CB3 | H18 | sing | 1.08Å | 1.08Å | |
CB5 | H19 | sing | 1.08Å | 1.08Å | |
CA6 | H20 | sing | 1.08Å | 1.08Å | |
CA5 | H21 | sing | 1.08Å | 1.08Å | |
CA3 | H22 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O8 | C9 | CB1 | 125.1° | 119.9° |
O8 | C9 | O3 | 122.9° | 120.1° |
CB3 | CB2 | CB1 | 120.5° | 119.9° |
CB2 | CB3 | CB4 | 121.4° | 120.1° |
CB3 | CB2 | H16 | 119.7° | 120.0° |
CB2 | CB3 | H18 | 119.3° | 119.9° |
CB2 | CB1 | C9 | 119.0° | 120.1° |
CB2 | CB1 | CB6 | 118.3° | 119.7° |
CB1 | CB2 | H16 | 119.8° | 120.1° |
CB3 | CB4 | C10 | 121.0° | 119.8° |
CB3 | CB4 | CB5 | 118.0° | 120.3° |
CB4 | CB3 | H18 | 119.3° | 119.9° |
CB1 | C9 | O3 | 112.0° | 120.0° |
C9 | CB1 | CB6 | 122.6° | 120.1° |
C9 | O3 | C3 | 117.1° | 117.0° |
CB1 | CB6 | CB5 | 120.5° | 119.8° |
CB1 | CB6 | H17 | 119.7° | 120.1° |
C10 | CB4 | CB5 | 120.9° | 119.8° |
CB4 | C10 | H1 | 109.5° | 109.5° |
CB4 | C10 | H2 | 109.5° | 109.5° |
CB4 | C10 | H3 | 109.5° | 109.5° |
CB4 | CB5 | CB6 | 121.2° | 120.1° |
CB4 | CB5 | H19 | 119.4° | 119.9° |
C7 | O1 | C1 | 112.2° | 114.0° |
O1 | C7 | H7 | 109.5° | 109.5° |
O1 | C7 | H8 | 109.5° | 109.4° |
O1 | C7 | H9 | 109.5° | 109.5° |
C2 | C1 | O1 | 105.0° | 109.5° |
C2 | C1 | O5 | 112.5° | 109.5° |
C1 | C2 | C3 | 107.9° | 109.1° |
C1 | C2 | O2 | 108.0° | 109.5° |
C2 | C1 | H12 | 108.7° | 109.5° |
C1 | C2 | H13 | 109.7° | 109.6° |
O1 | C1 | O5 | 110.7° | 109.5° |
O1 | C1 | H12 | 110.1° | 109.4° |
C1 | O5 | C5 | 113.7° | 114.0° |
O5 | C1 | H12 | 109.6° | 109.5° |
C2 | C3 | O3 | 103.7° | 109.6° |
C2 | C3 | C4 | 114.5° | 109.0° |
C3 | C2 | O2 | 111.4° | 109.5° |
C2 | C3 | H11 | 107.3° | 109.5° |
C3 | C2 | H13 | 109.5° | 109.5° |
O3 | C3 | C4 | 115.6° | 109.5° |
O3 | C3 | H11 | 108.2° | 109.7° |
C3 | C4 | C5 | 108.8° | 109.2° |
C3 | C4 | O4 | 113.3° | 109.6° |
C3 | C4 | H10 | 107.5° | 109.5° |
C4 | C3 | H11 | 107.1° | 109.5° |
C2 | O2 | C8 | 119.3° | 117.0° |
O2 | C2 | H13 | 110.4° | 109.6° |
CB5 | CB6 | H17 | 119.7° | 120.1° |
CB6 | CB5 | H19 | 119.4° | 120.0° |
O7 | C8 | O2 | 123.9° | 120.0° |
O7 | C8 | CA1 | 123.6° | 120.0° |
O5 | C5 | C4 | 108.8° | 109.4° |
O5 | C5 | C6 | 106.2° | 109.5° |
O5 | C5 | H14 | 109.6° | 109.5° |
C4 | C5 | C6 | 115.1° | 109.6° |
C5 | C4 | O4 | 110.7° | 109.5° |
C5 | C4 | H10 | 107.5° | 109.5° |
C4 | C5 | H14 | 108.4° | 109.5° |
C5 | C6 | O6 | 111.5° | 109.5° |
C5 | C6 | H5 | 109.0° | 109.5° |
C5 | C6 | H6 | 109.0° | 109.5° |
C6 | C5 | H14 | 108.7° | 109.5° |
O4 | C4 | H10 | 108.8° | 109.5° |
C4 | O4 | H15 | 109.5° | 114.0° |
O2 | C8 | CA1 | 112.3° | 120.0° |
C8 | CA1 | CA6 | 115.1° | 120.1° |
C8 | CA1 | CA2 | 128.1° | 120.2° |
C6 | O6 | H4 | 109.5° | 114.1° |
O6 | C6 | H5 | 109.0° | 109.4° |
O6 | C6 | H6 | 109.0° | 109.4° |
CA6 | CA1 | CA2 | 116.6° | 119.7° |
CA1 | CA6 | CA5 | 120.9° | 119.8° |
CA1 | CA6 | H20 | 119.6° | 120.1° |
CA1 | CA2 | N1 | 122.4° | 120.0° |
CA1 | CA2 | CA3 | 122.9° | 119.9° |
ON2 | N1 | CA2 | 117.3° | 120.0° |
ON2 | N1 | ON1 | 123.3° | 120.0° |
CA6 | CA5 | CA4 | 118.8° | 120.1° |
CA5 | CA6 | H20 | 119.5° | 120.1° |
CA6 | CA5 | H21 | 120.6° | 119.9° |
CA2 | N1 | ON1 | 118.9° | 120.0° |
N1 | CA2 | CA3 | 114.2° | 120.1° |
CA2 | CA3 | CA4 | 118.5° | 120.1° |
CA2 | CA3 | H22 | 120.7° | 120.0° |
CA5 | CA4 | CA3 | 122.1° | 120.3° |
CA5 | CA4 | CL24 | 120.4° | 119.8° |
CA4 | CA5 | H21 | 120.6° | 120.0° |
CA3 | CA4 | CL24 | 117.4° | 119.9° |
CA4 | CA3 | H22 | 120.7° | 119.9° |
H1 | C10 | H2 | 109.5° | 109.4° |
H1 | C10 | H3 | 109.4° | 109.4° |
H2 | C10 | H3 | 109.4° | 109.5° |
H5 | C6 | H6 | 109.5° | 109.5° |
H7 | C7 | H8 | 109.5° | 109.5° |
H7 | C7 | H9 | 109.5° | 109.5° |
H8 | C7 | H9 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O8 | C9 | CB1 | CB2 | 5.6° | 179.7° |
O8 | C9 | CB1 | O3 | 178.4° | 180.0° |
O8 | C9 | CB1 | CB6 | 172.4° | 0.0° |
O8 | C9 | O3 | C3 | 7.1° | 0.0° |
CB3 | CB2 | CB1 | H16 | 180.0° | 179.9° |
CB2 | CB3 | CB4 | H18 | 180.0° | 180.0° |
CB3 | CB2 | CB1 | C9 | 179.9° | 180.0° |
CB3 | CB2 | CB1 | CB6 | 2.1° | 0.3° |
CB2 | CB3 | CB4 | C10 | 176.2° | 180.0° |
CB2 | CB3 | CB4 | CB5 | 0.8° | 0.2° |
CB1 | CB2 | CB3 | CB4 | 0.9° | 0.0° |
CB2 | CB1 | C9 | CB6 | 178.0° | 179.7° |
CB2 | CB1 | C9 | O3 | 176.1° | 0.3° |
CB2 | CB1 | CB6 | CB5 | 1.6° | 0.2° |
CB2 | CB1 | CB6 | H17 | 178.4° | 179.7° |
CB1 | CB2 | CB3 | H18 | 179.1° | 179.9° |
CB3 | CB4 | C10 | CB5 | 177.0° | 179.7° |
CB3 | CB4 | CB5 | CB6 | 1.3° | 0.3° |
CB3 | CB4 | C10 | H1 | 91.5° | 90.0° |
CB3 | CB4 | C10 | H2 | 148.5° | 150.0° |
CB3 | CB4 | C10 | H3 | 28.5° | 30.0° |
CB4 | CB3 | CB2 | H16 | 179.1° | 179.9° |
CB3 | CB4 | CB5 | H19 | 178.6° | 179.8° |
CB1 | C9 | O3 | C3 | 171.3° | 179.9° |
C9 | CB1 | CB6 | CB5 | 179.6° | 179.9° |
C9 | CB1 | CB2 | H16 | 0.1° | 0.1° |
C9 | CB1 | CB6 | H17 | 0.5° | 0.0° |
O3 | C9 | CB1 | CB6 | 6.0° | 180.0° |
C9 | O3 | C3 | C2 | 142.1° | 150.0° |
C9 | O3 | C3 | C4 | 91.6° | 90.5° |
C9 | O3 | C3 | H11 | 28.4° | 29.7° |
CB1 | CB6 | CB5 | CB4 | 0.1° | 0.1° |
CB1 | CB6 | CB5 | H17 | 180.0° | 179.9° |
CB6 | CB1 | CB2 | H16 | 177.9° | 179.8° |
CB1 | CB6 | CB5 | H19 | 179.8° | 180.0° |
C10 | CB4 | CB5 | CB6 | 175.7° | 180.0° |
CB4 | C10 | H1 | H2 | 120.0° | 120.0° |
CB4 | C10 | H1 | H3 | 120.0° | 120.0° |
CB4 | C10 | H2 | H3 | 120.0° | 120.0° |
C10 | CB4 | CB3 | H18 | 3.7° | 0.0° |
C10 | CB4 | CB5 | H19 | 4.3° | 0.1° |
CB4 | CB5 | CB6 | H19 | 180.0° | 179.9° |
CB5 | CB4 | C10 | H1 | 91.5° | 89.7° |
CB5 | CB4 | C10 | H2 | 28.5° | 30.3° |
CB5 | CB4 | C10 | H3 | 148.5° | 150.3° |
CB4 | CB5 | CB6 | H17 | 179.8° | 180.0° |
CB5 | CB4 | CB3 | H18 | 179.2° | 179.8° |
C7 | O1 | C1 | C2 | 174.7° | 175.0° |
C7 | O1 | C1 | O5 | 63.7° | 65.0° |
O1 | C7 | H7 | H8 | 120.0° | 120.0° |
O1 | C7 | H7 | H9 | 120.0° | 120.0° |
O1 | C7 | H8 | H9 | 120.0° | 119.9° |
C7 | O1 | C1 | H12 | 57.8° | 55.0° |
C2 | C1 | O1 | O5 | 121.7° | 120.0° |
C2 | C1 | O1 | H12 | 116.9° | 120.0° |
C2 | C1 | O5 | H12 | 121.1° | 120.0° |
C1 | C2 | C3 | O2 | 118.3° | 119.9° |
C1 | C2 | C3 | H13 | 119.3° | 119.9° |
C1 | C2 | C3 | O3 | 178.2° | 176.8° |
C1 | C2 | C3 | C4 | 51.2° | 57.0° |
C1 | C2 | O2 | H13 | 119.9° | 120.2° |
C2 | C1 | O5 | C5 | 62.0° | 61.1° |
C1 | C2 | O2 | C8 | 117.2° | 90.3° |
C1 | C2 | C3 | H11 | 67.4° | 62.9° |
O1 | C1 | O5 | H12 | 121.7° | 120.0° |
O1 | C1 | C2 | C3 | 174.3° | 177.6° |
O1 | C1 | C2 | O2 | 53.7° | 57.7° |
O1 | C1 | O5 | C5 | 179.2° | 178.9° |
C1 | O1 | C7 | H7 | 180.0° | 60.0° |
C1 | O1 | C7 | H8 | 60.0° | 180.0° |
C1 | O1 | C7 | H9 | 60.0° | 60.1° |
O1 | C1 | C2 | H13 | 66.6° | 62.5° |
O5 | C1 | C2 | C3 | 53.7° | 57.6° |
O5 | C1 | C2 | O2 | 66.8° | 62.3° |
C1 | O5 | C5 | C4 | 61.0° | 61.1° |
C1 | O5 | C5 | C6 | 174.6° | 178.9° |
O5 | C1 | C2 | H13 | 172.9° | 177.4° |
C1 | O5 | C5 | H14 | 57.4° | 58.8° |
C2 | C3 | O3 | C4 | 126.2° | 119.5° |
C2 | C3 | O3 | H11 | 113.7° | 120.3° |
C2 | C3 | C4 | H11 | 118.8° | 119.8° |
C3 | C2 | O2 | H13 | 121.9° | 120.1° |
C2 | C3 | C4 | C5 | 52.7° | 57.1° |
C2 | C3 | C4 | O4 | 70.9° | 62.9° |
C3 | C2 | O2 | C8 | 124.6° | 150.0° |
C2 | C3 | C4 | H10 | 168.8° | 177.0° |
C3 | C2 | C1 | H12 | 67.9° | 62.4° |
O3 | C3 | C4 | H11 | 120.7° | 120.3° |
O3 | C3 | C2 | O2 | 59.8° | 56.9° |
O3 | C3 | C4 | C5 | 173.2° | 176.9° |
O3 | C3 | C4 | O4 | 49.6° | 56.9° |
O3 | C3 | C4 | H10 | 70.7° | 63.2° |
O3 | C3 | C2 | H13 | 62.6° | 63.3° |
C4 | C3 | C2 | O2 | 67.1° | 62.9° |
C3 | C4 | C5 | O5 | 54.3° | 57.7° |
C3 | C4 | C5 | O4 | 125.2° | 120.0° |
C3 | C4 | C5 | H10 | 116.1° | 119.9° |
C3 | C4 | C5 | C6 | 173.3° | 177.7° |
C3 | C4 | O4 | H10 | 119.5° | 120.1° |
C4 | C3 | C2 | H13 | 170.5° | 176.9° |
C3 | C4 | C5 | H14 | 64.8° | 62.2° |
C3 | C4 | O4 | H15 | 180.0° | 179.9° |
C2 | O2 | C8 | O7 | 11.2° | 0.0° |
C2 | O2 | C8 | CA1 | 164.4° | 180.0° |
O2 | C2 | C3 | H11 | 174.2° | 177.3° |
O2 | C2 | C1 | H12 | 171.6° | 177.7° |
O7 | C8 | O2 | CA1 | 175.6° | 179.9° |
O7 | C8 | CA1 | CA6 | 78.6° | 125.2° |
O7 | C8 | CA1 | CA2 | 95.8° | 55.0° |
O5 | C5 | C4 | C6 | 119.0° | 120.0° |
O5 | C5 | C4 | H14 | 119.2° | 119.9° |
O5 | C5 | C6 | H14 | 117.8° | 120.0° |
O5 | C5 | C4 | O4 | 70.8° | 62.3° |
O5 | C5 | C6 | O6 | 56.8° | 65.0° |
O5 | C5 | C6 | H5 | 177.1° | 55.0° |
O5 | C5 | C6 | H6 | 63.5° | 175.0° |
O5 | C5 | C4 | H10 | 170.5° | 177.6° |
C5 | O5 | C1 | H12 | 59.1° | 58.9° |
C4 | C5 | C6 | H14 | 121.7° | 120.1° |
C5 | C4 | O4 | H10 | 117.9° | 120.1° |
C4 | C5 | C6 | O6 | 177.2° | 175.0° |
C4 | C5 | C6 | H5 | 62.5° | 65.0° |
C4 | C5 | C6 | H6 | 56.9° | 55.1° |
C5 | C4 | C3 | H11 | 66.1° | 62.8° |
C5 | C4 | O4 | H15 | 57.4° | 60.0° |
C6 | C5 | C4 | O4 | 48.1° | 57.7° |
C5 | C6 | O6 | H5 | 120.3° | 120.0° |
C5 | C6 | O6 | H6 | 120.3° | 120.0° |
C5 | C6 | O6 | H4 | 180.0° | 180.0° |
C5 | C6 | H5 | H6 | 119.1° | 120.1° |
C6 | C5 | C4 | H10 | 70.6° | 62.4° |
O4 | C4 | C3 | H11 | 170.3° | 177.2° |
O4 | C4 | C5 | H14 | 170.0° | 177.7° |
O2 | C8 | CA1 | CA6 | 97.0° | 54.9° |
O2 | C8 | CA1 | CA2 | 88.6° | 124.9° |
C8 | O2 | C2 | H13 | 2.7° | 29.9° |
C8 | CA1 | CA6 | CA2 | 175.1° | 179.8° |
C8 | CA1 | CA6 | CA5 | 172.6° | 179.9° |
C8 | CA1 | CA2 | N1 | 3.0° | 0.1° |
C8 | CA1 | CA2 | CA3 | 175.1° | 180.0° |
C8 | CA1 | CA6 | H20 | 7.4° | 0.0° |
O6 | C6 | H5 | H6 | 119.1° | 119.9° |
O6 | C6 | C5 | H14 | 61.1° | 55.0° |
CA1 | CA6 | CA5 | H20 | 180.0° | 179.9° |
CA6 | CA1 | CA2 | N1 | 171.3° | 179.7° |
CA6 | CA1 | CA2 | CA3 | 0.7° | 0.3° |
CA1 | CA6 | CA5 | CA4 | 2.4° | 0.0° |
CA1 | CA6 | CA5 | H21 | 177.6° | 180.0° |
CA1 | CA2 | N1 | ON2 | 39.2° | 6.6° |
CA2 | CA1 | CA6 | CA5 | 2.5° | 0.3° |
CA1 | CA2 | N1 | CA3 | 172.7° | 180.0° |
CA1 | CA2 | N1 | ON1 | 148.4° | 173.4° |
CA1 | CA2 | CA3 | CA4 | 3.9° | 0.0° |
CA2 | CA1 | CA6 | H20 | 177.5° | 179.8° |
CA1 | CA2 | CA3 | H22 | 176.1° | 180.0° |
ON2 | N1 | CA2 | ON1 | 172.5° | 179.9° |
ON2 | N1 | CA2 | CA3 | 133.5° | 173.3° |
CA6 | CA5 | CA4 | H21 | 180.0° | 180.0° |
CA6 | CA5 | CA4 | CA3 | 0.9° | 0.2° |
CA6 | CA5 | CA4 | CL24 | 174.9° | 180.0° |
N1 | CA2 | CA3 | CA4 | 168.7° | 180.0° |
N1 | CA2 | CA3 | H22 | 11.3° | 0.0° |
ON1 | N1 | CA2 | CA3 | 39.0° | 6.6° |
CA2 | CA3 | CA4 | CA5 | 4.0° | 0.3° |
CA2 | CA3 | CA4 | H22 | 180.0° | 180.0° |
CA2 | CA3 | CA4 | CL24 | 171.9° | 180.0° |
CA5 | CA4 | CA3 | CL24 | 175.9° | 179.8° |
CA4 | CA5 | CA6 | H20 | 177.6° | 180.0° |
CA5 | CA4 | CA3 | H22 | 176.0° | 179.7° |
CA3 | CA4 | CA5 | H21 | 179.1° | 179.7° |
CL24 | CA4 | CA5 | H21 | 5.1° | 0.0° |
CL24 | CA4 | CA3 | H22 | 8.1° | 0.0° |
H1 | C10 | H2 | H3 | 119.9° | 119.9° |
H4 | O6 | C6 | H5 | 59.7° | 59.9° |
H4 | O6 | C6 | H6 | 59.7° | 60.0° |
H5 | C6 | C5 | H14 | 59.2° | 175.0° |
H6 | C6 | C5 | H14 | 178.6° | 65.0° |
H7 | C7 | H8 | H9 | 120.0° | 120.1° |
H10 | C4 | C3 | H11 | 50.0° | 57.1° |
H10 | C4 | C5 | H14 | 51.3° | 57.7° |
H10 | C4 | O4 | H15 | 60.5° | 60.0° |
H11 | C3 | C2 | H13 | 51.9° | 57.1° |
H12 | C1 | C2 | H13 | 51.3° | 57.4° |
H16 | CB2 | CB3 | H18 | 0.9° | 0.0° |
H17 | CB6 | CB5 | H19 | 0.2° | 0.1° |
H20 | CA6 | CA5 | H21 | 2.5° | 0.0° |