5A4
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 | 1.48Å | |
C9 | O3 | sing | 1.35Å | 1.34Å | |
CB1 | CB6 | doub | 1.40Å | 1.39Å | Aromatic |
C7 | O1 | sing | 1.43Å | 1.42Å | |
CB4 | C10 | sing | 1.51Å | 1.51Å | |
CB4 | CB5 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | O1 | sing | 1.43Å | 1.40Å | |
C1 | C2 | sing | 1.53Å | 1.51Å | |
C1 | O5 | sing | 1.43Å | 1.43Å | |
C3 | C2 | sing | 1.53Å | 1.53Å | |
C3 | O3 | sing | 1.45Å | 1.45Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C2 | O2 | sing | 1.45Å | 1.46Å | |
CB6 | CB5 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | O5 | sing | 1.43Å | 1.43Å | |
C5 | C4 | sing | 1.53Å | 1.53Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
O7 | C8 | doub | 1.21Å | 1.20Å | |
C4 | O4 | sing | 1.43Å | 1.41Å | |
O6 | C6 | sing | 1.43Å | 1.42Å | |
O2 | C8 | sing | 1.35Å | 1.37Å | |
C8 | CA1 | sing | 1.48Å | 1.50Å | |
ON2 | N1 | sing | 1.22Å | 1.23Å | |
CA1 | CA6 | doub | 1.40Å | 1.40Å | Aromatic |
CA1 | CA2 | sing | 1.40Å | 1.40Å | Aromatic |
CA6 | CA5 | sing | 1.38Å | 1.39Å | Aromatic |
N1 | CA2 | sing | 1.48Å | 1.49Å | |
N1 | ON1 | doub | 1.22Å | 1.24Å | |
CA2 | CA3 | doub | 1.38Å | 1.39Å | Aromatic |
CA5 | CA4 | doub | 1.39Å | 1.38Å | Aromatic |
CA3 | CA4 | sing | 1.39Å | 1.38Å | Aromatic |
CA4 | F1 | sing | 1.35Å | 1.38Å | |
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 | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C7 | H9 | sing | 1.09Å | 1.10Å | |
C7 | H10 | sing | 1.09Å | 1.10Å | |
C7 | H11 | sing | 1.09Å | 1.10Å | |
C2 | H12 | sing | 1.09Å | 1.10Å | |
C4 | H13 | sing | 1.09Å | 1.10Å | |
O4 | H14 | sing | 0.97Å | 0.95Å | |
O6 | 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 | 124.2° | 120.0° |
O8 | C9 | O3 | 123.8° | 119.9° |
CB3 | CB2 | CB1 | 120.5° | 119.9° |
CB2 | CB3 | CB4 | 121.3° | 120.1° |
CB3 | CB2 | H16 | 119.7° | 120.1° |
CB2 | CB3 | H18 | 119.4° | 119.9° |
CB2 | CB1 | C9 | 119.5° | 120.2° |
CB2 | CB1 | CB6 | 118.3° | 119.7° |
CB1 | CB2 | H16 | 119.8° | 120.1° |
CB3 | CB4 | C10 | 121.0° | 119.9° |
CB3 | CB4 | CB5 | 117.9° | 120.3° |
CB4 | CB3 | H18 | 119.3° | 119.9° |
CB1 | C9 | O3 | 112.0° | 120.0° |
C9 | CB1 | CB6 | 122.1° | 120.1° |
C9 | O3 | C3 | 116.7° | 117.0° |
CB1 | CB6 | CB5 | 120.4° | 119.9° |
CB1 | CB6 | H17 | 119.8° | 120.1° |
C7 | O1 | C1 | 111.7° | 114.0° |
O1 | C7 | H9 | 109.5° | 109.4° |
O1 | C7 | H10 | 109.5° | 109.5° |
O1 | C7 | H11 | 109.5° | 109.5° |
C10 | CB4 | CB5 | 121.0° | 119.8° |
CB4 | C10 | H6 | 109.5° | 109.5° |
CB4 | C10 | H7 | 109.5° | 109.5° |
CB4 | C10 | H8 | 109.4° | 109.5° |
CB4 | CB5 | CB6 | 121.4° | 120.1° |
CB4 | CB5 | H19 | 119.3° | 119.9° |
O1 | C1 | C2 | 107.4° | 109.5° |
O1 | C1 | O5 | 108.1° | 109.5° |
O1 | C1 | H1 | 110.3° | 109.5° |
C2 | C1 | O5 | 112.7° | 109.4° |
C1 | C2 | C3 | 106.8° | 109.2° |
C1 | C2 | O2 | 110.0° | 109.6° |
C2 | C1 | H1 | 108.6° | 109.5° |
C1 | C2 | H12 | 108.5° | 109.5° |
C1 | O5 | C5 | 113.5° | 114.1° |
O5 | C1 | H1 | 109.8° | 109.5° |
C2 | C3 | O3 | 109.2° | 109.6° |
C2 | C3 | C4 | 112.4° | 109.0° |
C3 | C2 | O2 | 113.9° | 109.6° |
C2 | C3 | H5 | 107.3° | 109.6° |
C3 | C2 | H12 | 108.4° | 109.5° |
O3 | C3 | C4 | 112.3° | 109.5° |
O3 | C3 | H5 | 108.2° | 109.6° |
C3 | C4 | C5 | 112.3° | 109.1° |
C3 | C4 | O4 | 109.4° | 109.5° |
C4 | C3 | H5 | 107.2° | 109.5° |
C3 | C4 | H13 | 108.4° | 109.6° |
C2 | O2 | C8 | 118.0° | 117.0° |
O2 | C2 | H12 | 109.2° | 109.6° |
CB5 | CB6 | H17 | 119.8° | 120.1° |
CB6 | CB5 | H19 | 119.3° | 120.0° |
O5 | C5 | C4 | 109.5° | 109.5° |
O5 | C5 | C6 | 105.5° | 109.5° |
O5 | C5 | H4 | 110.0° | 109.5° |
C4 | C5 | C6 | 114.1° | 109.5° |
C5 | C4 | O4 | 108.2° | 109.5° |
C4 | C5 | H4 | 108.7° | 109.5° |
C5 | C4 | H13 | 108.4° | 109.5° |
C5 | C6 | O6 | 111.4° | 109.5° |
C5 | C6 | H2 | 109.0° | 109.5° |
C5 | C6 | H3 | 109.0° | 109.5° |
C6 | C5 | H4 | 109.0° | 109.5° |
O7 | C8 | O2 | 123.6° | 120.0° |
O7 | C8 | CA1 | 122.1° | 120.0° |
O4 | C4 | H13 | 110.0° | 109.6° |
C4 | O4 | H14 | 109.5° | 114.0° |
O6 | C6 | H2 | 109.0° | 109.4° |
O6 | C6 | H3 | 109.0° | 109.5° |
C6 | O6 | H15 | 109.5° | 114.0° |
O2 | C8 | CA1 | 114.3° | 120.0° |
C8 | CA1 | CA6 | 117.6° | 120.1° |
C8 | CA1 | CA2 | 125.4° | 120.1° |
ON2 | N1 | CA2 | 117.8° | 120.0° |
ON2 | N1 | ON1 | 123.2° | 120.0° |
CA6 | CA1 | CA2 | 116.9° | 119.7° |
CA1 | CA6 | CA5 | 121.8° | 119.9° |
CA1 | CA6 | H20 | 119.1° | 120.0° |
CA1 | CA2 | N1 | 120.5° | 120.1° |
CA1 | CA2 | CA3 | 123.0° | 119.9° |
CA6 | CA5 | CA4 | 118.3° | 120.1° |
CA5 | CA6 | H20 | 119.1° | 120.0° |
CA6 | CA5 | H21 | 120.9° | 120.0° |
CA2 | N1 | ON1 | 119.0° | 120.0° |
N1 | CA2 | CA3 | 116.4° | 120.0° |
CA2 | CA3 | CA4 | 117.0° | 120.1° |
CA2 | CA3 | H22 | 121.5° | 120.0° |
CA5 | CA4 | CA3 | 123.0° | 120.3° |
CA5 | CA4 | F1 | 118.5° | 119.9° |
CA4 | CA5 | H21 | 120.9° | 119.9° |
CA3 | CA4 | F1 | 118.4° | 119.9° |
CA4 | CA3 | H22 | 121.5° | 119.9° |
H2 | C6 | H3 | 109.5° | 109.5° |
H6 | C10 | H7 | 109.4° | 109.5° |
H6 | C10 | H8 | 109.5° | 109.4° |
H7 | C10 | H8 | 109.5° | 109.5° |
H9 | C7 | H10 | 109.4° | 109.5° |
H9 | C7 | H11 | 109.5° | 109.5° |
H10 | C7 | H11 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O8 | C9 | CB1 | CB2 | 3.5° | 179.7° |
O8 | C9 | CB1 | O3 | 179.7° | 180.0° |
O8 | C9 | CB1 | CB6 | 177.1° | 0.0° |
O8 | C9 | O3 | C3 | 20.0° | 0.0° |
CB3 | CB2 | CB1 | H16 | 180.0° | 180.0° |
CB2 | CB3 | CB4 | H18 | 180.0° | 179.9° |
CB3 | CB2 | CB1 | C9 | 175.9° | 180.0° |
CB3 | CB2 | CB1 | CB6 | 3.6° | 0.2° |
CB2 | CB3 | CB4 | C10 | 172.4° | 180.0° |
CB2 | CB3 | CB4 | CB5 | 3.1° | 0.3° |
CB1 | CB2 | CB3 | CB4 | 0.3° | 0.0° |
CB2 | CB1 | C9 | CB6 | 179.4° | 179.8° |
CB2 | CB1 | C9 | O3 | 176.9° | 0.3° |
CB2 | CB1 | CB6 | CB5 | 3.4° | 0.2° |
CB2 | CB1 | CB6 | H17 | 176.6° | 179.7° |
CB1 | CB2 | CB3 | H18 | 179.7° | 180.0° |
CB3 | CB4 | C10 | CB5 | 175.4° | 179.7° |
CB3 | CB4 | CB5 | CB6 | 3.3° | 0.3° |
CB3 | CB4 | C10 | H6 | 92.3° | 89.9° |
CB3 | CB4 | C10 | H7 | 147.7° | 150.0° |
CB3 | CB4 | C10 | H8 | 27.7° | 30.0° |
CB4 | CB3 | CB2 | H16 | 179.7° | 180.0° |
CB3 | CB4 | CB5 | H19 | 176.7° | 179.7° |
CB1 | C9 | O3 | C3 | 159.7° | 180.0° |
C9 | CB1 | CB6 | CB5 | 176.0° | 180.0° |
C9 | CB1 | CB2 | H16 | 4.1° | 0.0° |
C9 | CB1 | CB6 | H17 | 4.0° | 0.1° |
O3 | C9 | CB1 | CB6 | 2.5° | 180.0° |
C9 | O3 | C3 | C2 | 140.9° | 150.0° |
C9 | O3 | C3 | C4 | 93.7° | 90.4° |
C9 | O3 | C3 | H5 | 24.4° | 29.7° |
CB1 | CB6 | CB5 | CB4 | 0.0° | 0.0° |
CB1 | CB6 | CB5 | H17 | 180.0° | 179.9° |
CB6 | CB1 | CB2 | H16 | 176.5° | 179.8° |
CB1 | CB6 | CB5 | H19 | 180.0° | 180.0° |
C7 | O1 | C1 | C2 | 165.5° | 175.0° |
C7 | O1 | C1 | O5 | 72.7° | 65.1° |
C7 | O1 | C1 | H1 | 47.3° | 55.0° |
O1 | C7 | H9 | H10 | 120.0° | 120.0° |
O1 | C7 | H9 | H11 | 120.0° | 120.0° |
O1 | C7 | H10 | H11 | 120.0° | 120.0° |
C10 | CB4 | CB5 | CB6 | 172.2° | 180.0° |
CB4 | C10 | H6 | H7 | 120.0° | 120.1° |
CB4 | C10 | H6 | H8 | 120.0° | 120.0° |
CB4 | C10 | H7 | H8 | 120.0° | 120.0° |
C10 | CB4 | CB3 | H18 | 7.6° | 0.1° |
C10 | CB4 | CB5 | H19 | 7.8° | 0.0° |
CB4 | CB5 | CB6 | H19 | 180.0° | 180.0° |
CB5 | CB4 | C10 | H6 | 92.3° | 89.8° |
CB5 | CB4 | C10 | H7 | 27.7° | 30.3° |
CB5 | CB4 | C10 | H8 | 147.7° | 150.3° |
CB4 | CB5 | CB6 | H17 | 180.0° | 179.9° |
CB5 | CB4 | CB3 | H18 | 176.9° | 179.8° |
O1 | C1 | C2 | O5 | 119.0° | 120.0° |
O1 | C1 | C2 | H1 | 119.2° | 120.1° |
O1 | C1 | O5 | H1 | 120.3° | 120.1° |
O1 | C1 | C2 | C3 | 177.0° | 177.6° |
O1 | C1 | C2 | O2 | 52.9° | 57.6° |
O1 | C1 | O5 | C5 | 177.8° | 178.9° |
C1 | O1 | C7 | H9 | 180.0° | 60.0° |
C1 | O1 | C7 | H10 | 60.0° | 60.0° |
C1 | O1 | C7 | H11 | 60.0° | 180.0° |
O1 | C1 | C2 | H12 | 66.4° | 62.5° |
C2 | C1 | O5 | H1 | 121.1° | 120.0° |
C1 | C2 | C3 | O2 | 121.6° | 120.0° |
C1 | C2 | C3 | H12 | 116.6° | 119.9° |
C1 | C2 | C3 | O3 | 177.3° | 176.9° |
C1 | C2 | C3 | C4 | 52.0° | 57.0° |
C1 | C2 | O2 | H12 | 118.9° | 120.2° |
C2 | C1 | O5 | C5 | 63.6° | 61.1° |
C1 | C2 | O2 | C8 | 112.1° | 90.0° |
C1 | C2 | C3 | H5 | 65.6° | 62.9° |
O5 | C1 | C2 | C3 | 58.1° | 57.7° |
O5 | C1 | C2 | O2 | 66.0° | 62.3° |
C1 | O5 | C5 | C4 | 57.2° | 61.1° |
C1 | O5 | C5 | C6 | 179.6° | 178.9° |
C1 | O5 | C5 | H4 | 62.2° | 58.9° |
O5 | C1 | C2 | H12 | 174.6° | 177.5° |
C2 | C3 | O3 | C4 | 125.3° | 119.5° |
C2 | C3 | O3 | H5 | 116.5° | 120.3° |
C2 | C3 | C4 | H5 | 117.6° | 119.9° |
C3 | C2 | O2 | H12 | 121.3° | 120.1° |
C2 | C3 | C4 | C5 | 50.7° | 57.0° |
C2 | C3 | C4 | O4 | 69.6° | 62.9° |
C3 | C2 | O2 | C8 | 128.1° | 150.3° |
C3 | C2 | C1 | H1 | 63.7° | 62.3° |
C2 | C3 | C4 | H13 | 170.5° | 176.9° |
O3 | C3 | C4 | H5 | 118.8° | 120.2° |
O3 | C3 | C2 | O2 | 55.7° | 56.9° |
O3 | C3 | C4 | C5 | 174.3° | 176.8° |
O3 | C3 | C4 | O4 | 54.0° | 57.0° |
O3 | C3 | C2 | H12 | 66.1° | 63.3° |
O3 | C3 | C4 | H13 | 65.9° | 63.2° |
C4 | C3 | C2 | O2 | 69.6° | 63.0° |
C3 | C4 | C5 | O5 | 50.6° | 57.6° |
C3 | C4 | C5 | O4 | 121.0° | 119.9° |
C3 | C4 | C5 | H13 | 119.8° | 120.0° |
C3 | C4 | C5 | C6 | 168.6° | 177.6° |
C3 | C4 | O4 | H13 | 119.0° | 120.2° |
C3 | C4 | C5 | H4 | 69.6° | 62.4° |
C4 | C3 | C2 | H12 | 168.6° | 176.9° |
C3 | C4 | O4 | H14 | 180.0° | 179.7° |
C2 | O2 | C8 | O7 | 16.7° | 0.0° |
C2 | O2 | C8 | CA1 | 161.7° | 180.0° |
O2 | C2 | C1 | H1 | 172.2° | 177.7° |
O2 | C2 | C3 | H5 | 172.8° | 177.1° |
O5 | C5 | C4 | C6 | 118.0° | 120.0° |
O5 | C5 | C4 | H4 | 120.2° | 120.0° |
O5 | C5 | C6 | H4 | 118.1° | 120.0° |
O5 | C5 | C4 | O4 | 70.3° | 62.3° |
O5 | C5 | C6 | O6 | 61.6° | 65.0° |
C5 | O5 | C1 | H1 | 57.5° | 58.8° |
O5 | C5 | C6 | H2 | 178.1° | 175.0° |
O5 | C5 | C6 | H3 | 58.7° | 55.0° |
O5 | C5 | C4 | H13 | 170.4° | 177.6° |
C4 | C5 | C6 | H4 | 121.6° | 120.0° |
C5 | C4 | O4 | H13 | 118.3° | 120.1° |
C4 | C5 | C6 | O6 | 178.1° | 175.0° |
C4 | C5 | C6 | H2 | 57.9° | 55.1° |
C4 | C5 | C6 | H3 | 61.5° | 65.0° |
C5 | C4 | C3 | H5 | 67.0° | 63.0° |
C5 | C4 | O4 | H14 | 57.3° | 60.0° |
C6 | C5 | C4 | O4 | 47.6° | 57.7° |
C5 | C6 | O6 | H2 | 120.3° | 120.0° |
C5 | C6 | O6 | H3 | 120.3° | 120.0° |
C5 | C6 | H2 | H3 | 119.1° | 120.0° |
C6 | C5 | C4 | H13 | 71.6° | 62.5° |
C5 | C6 | O6 | H15 | 180.0° | 180.0° |
O7 | C8 | O2 | CA1 | 178.4° | 180.0° |
O7 | C8 | CA1 | CA6 | 85.0° | 125.2° |
O7 | C8 | CA1 | CA2 | 90.0° | 55.1° |
O4 | C4 | C5 | H4 | 169.5° | 177.7° |
O4 | C4 | C3 | H5 | 172.8° | 177.1° |
O6 | C6 | H2 | H3 | 119.1° | 120.0° |
O6 | C6 | C5 | H4 | 56.5° | 55.0° |
O2 | C8 | CA1 | CA6 | 93.4° | 54.9° |
O2 | C8 | CA1 | CA2 | 91.6° | 124.9° |
C8 | O2 | C2 | H12 | 6.8° | 30.2° |
C8 | CA1 | CA6 | CA2 | 175.4° | 179.7° |
C8 | CA1 | CA6 | CA5 | 176.0° | 180.0° |
C8 | CA1 | CA2 | N1 | 0.4° | 0.0° |
C8 | CA1 | CA2 | CA3 | 176.2° | 180.0° |
C8 | CA1 | CA6 | H20 | 4.0° | 0.1° |
ON2 | N1 | CA2 | CA1 | 42.5° | 6.6° |
ON2 | N1 | CA2 | ON1 | 179.9° | 180.0° |
ON2 | N1 | CA2 | CA3 | 134.3° | 173.4° |
CA1 | CA6 | CA5 | H20 | 180.0° | 180.0° |
CA6 | CA1 | CA2 | N1 | 175.4° | 179.7° |
CA6 | CA1 | CA2 | CA3 | 1.2° | 0.2° |
CA1 | CA6 | CA5 | CA4 | 0.7° | 0.1° |
CA1 | CA6 | CA5 | H21 | 179.3° | 180.0° |
CA2 | CA1 | CA6 | CA5 | 0.6° | 0.2° |
CA1 | CA2 | N1 | CA3 | 176.8° | 179.9° |
CA1 | CA2 | N1 | ON1 | 137.4° | 173.4° |
CA1 | CA2 | CA3 | CA4 | 0.4° | 0.1° |
CA2 | CA1 | CA6 | H20 | 179.4° | 179.8° |
CA1 | CA2 | CA3 | H22 | 179.6° | 180.0° |
CA6 | CA5 | CA4 | H21 | 180.0° | 179.9° |
CA6 | CA5 | CA4 | CA3 | 1.6° | 0.3° |
CA6 | CA5 | CA4 | F1 | 174.7° | 180.0° |
N1 | CA2 | CA3 | CA4 | 176.3° | 180.0° |
N1 | CA2 | CA3 | H22 | 3.7° | 0.1° |
ON1 | N1 | CA2 | CA3 | 45.8° | 6.7° |
CA2 | CA3 | CA4 | CA5 | 1.0° | 0.3° |
CA2 | CA3 | CA4 | H22 | 180.0° | 179.9° |
CA2 | CA3 | CA4 | F1 | 175.2° | 180.0° |
CA5 | CA4 | CA3 | F1 | 176.3° | 179.7° |
CA4 | CA5 | CA6 | H20 | 179.3° | 179.9° |
CA5 | CA4 | CA3 | H22 | 178.9° | 179.7° |
CA3 | CA4 | CA5 | H21 | 178.4° | 179.7° |
F1 | CA4 | CA5 | H21 | 5.3° | 0.0° |
F1 | CA4 | CA3 | H22 | 4.8° | 0.0° |
H1 | C1 | C2 | H12 | 52.8° | 57.5° |
H2 | C6 | C5 | H4 | 63.8° | 64.9° |
H2 | C6 | O6 | H15 | 59.8° | 60.0° |
H3 | C6 | C5 | H4 | 176.8° | 175.0° |
H3 | C6 | O6 | H15 | 59.6° | 60.0° |
H4 | C5 | C4 | H13 | 50.2° | 57.5° |
H5 | C3 | C2 | H12 | 51.0° | 57.0° |
H5 | C3 | C4 | H13 | 52.8° | 56.9° |
H6 | C10 | H7 | H8 | 120.0° | 120.0° |
H9 | C7 | H10 | H11 | 120.0° | 120.0° |
H13 | C4 | O4 | H14 | 61.0° | 60.1° |
H16 | CB2 | CB3 | H18 | 0.3° | 0.0° |
H17 | CB6 | CB5 | H19 | 0.0° | 0.1° |
H20 | CA6 | CA5 | H21 | 0.7° | 0.0° |