85Y
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C32 | C33 | doub | 1.36Å | 1.39Å | Aromatic |
C32 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
C33 | C27 | sing | 1.40Å | 1.38Å | Aromatic |
C31 | C30 | doub | 1.36Å | 1.41Å | Aromatic |
C27 | C28 | doub | 1.41Å | 1.41Å | Aromatic |
C27 | C26 | sing | 1.42Å | 1.47Å | Aromatic |
C30 | C26 | sing | 1.41Å | 1.40Å | Aromatic |
C28 | C29 | sing | 1.36Å | 1.37Å | Aromatic |
C26 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
C29 | C24 | doub | 1.39Å | 1.42Å | Aromatic |
C25 | C24 | sing | 1.36Å | 1.36Å | Aromatic |
C24 | C23 | sing | 1.51Å | 1.49Å | |
C23 | N22 | sing | 1.46Å | 1.47Å | |
N22 | C20 | sing | 1.35Å | 1.41Å | |
C20 | O21 | doub | 1.22Å | 1.38Å | |
C20 | C5 | sing | 1.47Å | 1.48Å | |
O4 | C4 | doub | 1.22Å | 1.25Å | |
C4 | C5 | sing | 1.47Å | 1.49Å | |
C4 | N3 | sing | 1.35Å | 1.33Å | |
C5 | C6 | doub | 1.38Å | 1.42Å | |
N3 | C2 | sing | 1.34Å | 1.37Å | |
C6 | N1 | sing | 1.36Å | 1.33Å | |
C2 | N1 | sing | 1.34Å | 1.43Å | |
C2 | O2 | doub | 1.22Å | 1.28Å | |
N1 | C1' | sing | 1.46Å | 1.46Å | |
C2' | C1' | sing | 1.54Å | 1.49Å | |
C2' | C3' | sing | 1.55Å | 1.51Å | |
C1' | O4' | sing | 1.44Å | 1.41Å | |
O3' | C3' | sing | 1.43Å | 1.43Å | |
C3' | C4' | sing | 1.54Å | 1.53Å | |
O4' | C4' | sing | 1.44Å | 1.44Å | |
C4' | C5' | sing | 1.53Å | 1.55Å | |
O5' | C5' | sing | 1.43Å | 1.45Å | |
O5' | P | sing | 1.61Å | 1.64Å | |
OP2 | P | sing | 1.61Å | 1.50Å | |
P | OP3 | sing | 1.61Å | 1.46Å | |
C30 | H1 | sing | 1.08Å | 1.08Å | |
C33 | H2 | sing | 1.08Å | 1.08Å | |
C23 | H3 | sing | 1.09Å | 1.10Å | |
C23 | H4 | sing | 1.09Å | 1.10Å | |
C25 | H5 | sing | 1.08Å | 1.08Å | |
N3 | H6 | sing | 0.97Å | 1.00Å | |
C6 | H7 | sing | 1.08Å | 1.08Å | |
C1' | H8 | sing | 1.09Å | 1.10Å | |
C2' | H9 | sing | 1.09Å | 1.10Å | |
C2' | H10 | sing | 1.09Å | 1.10Å | |
C3' | H11 | sing | 1.09Å | 1.10Å | |
O3' | H12 | sing | 0.97Å | 0.95Å | |
C4' | H13 | sing | 1.09Å | 1.10Å | |
C5' | H14 | sing | 1.09Å | 1.10Å | |
C5' | H15 | sing | 1.09Å | 1.10Å | |
OP3 | HOP3 | sing | 0.97Å | 0.95Å | |
OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
N22 | H18 | sing | 0.97Å | 1.00Å | |
C28 | H19 | sing | 1.08Å | 1.08Å | |
C29 | H20 | sing | 1.08Å | 1.08Å | |
C31 | H21 | sing | 1.08Å | 1.08Å | |
C32 | H22 | sing | 1.08Å | 1.08Å | |
P | OP1 | doub | 1.48Å | 1.51Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C33 | C32 | C31 | 121.1° | 121.0° |
C32 | C33 | C27 | 119.1° | 119.7° |
C32 | C33 | H2 | 120.4° | 120.2° |
C33 | C32 | H22 | 119.5° | 119.5° |
C32 | C31 | C30 | 122.1° | 121.0° |
C32 | C31 | H21 | 118.9° | 119.5° |
C31 | C32 | H22 | 119.5° | 119.5° |
C33 | C27 | C28 | 121.5° | 121.3° |
C33 | C27 | C26 | 119.9° | 119.4° |
C27 | C33 | H2 | 120.4° | 120.2° |
C31 | C30 | C26 | 117.1° | 119.7° |
C31 | C30 | H1 | 121.5° | 120.2° |
C30 | C31 | H21 | 119.0° | 119.5° |
C28 | C27 | C26 | 118.5° | 119.3° |
C27 | C28 | C29 | 120.8° | 119.6° |
C27 | C28 | H19 | 119.6° | 120.1° |
C27 | C26 | C30 | 120.3° | 119.3° |
C27 | C26 | C25 | 118.4° | 119.4° |
C30 | C26 | C25 | 120.9° | 121.3° |
C26 | C30 | H1 | 121.4° | 120.2° |
C28 | C29 | C24 | 119.8° | 121.0° |
C29 | C28 | H19 | 119.6° | 120.2° |
C28 | C29 | H20 | 120.1° | 119.5° |
C26 | C25 | C24 | 120.9° | 119.7° |
C26 | C25 | H5 | 119.6° | 120.2° |
C29 | C24 | C25 | 121.3° | 121.0° |
C29 | C24 | C23 | 118.9° | 119.5° |
C24 | C29 | H20 | 120.1° | 119.5° |
C25 | C24 | C23 | 119.8° | 119.5° |
C24 | C25 | H5 | 119.6° | 120.2° |
C24 | C23 | N22 | 118.5° | 109.5° |
C24 | C23 | H3 | 107.2° | 109.5° |
C24 | C23 | H4 | 107.2° | 109.5° |
C23 | N22 | C20 | 116.5° | 120.0° |
N22 | C23 | H3 | 107.1° | 109.5° |
N22 | C23 | H4 | 107.1° | 109.5° |
C23 | N22 | H18 | 121.7° | 120.0° |
N22 | C20 | O21 | 119.1° | 120.0° |
N22 | C20 | C5 | 115.9° | 120.0° |
C20 | N22 | H18 | 121.7° | 120.0° |
O21 | C20 | C5 | 114.3° | 120.0° |
C20 | C5 | C4 | 124.4° | 121.0° |
C20 | C5 | C6 | 114.6° | 120.9° |
O4 | C4 | C5 | 123.6° | 120.7° |
O4 | C4 | N3 | 118.1° | 120.8° |
C5 | C4 | N3 | 118.1° | 118.5° |
C4 | C5 | C6 | 120.2° | 118.1° |
C4 | N3 | C2 | 120.2° | 120.5° |
C4 | N3 | H6 | 119.9° | 119.8° |
C5 | C6 | N1 | 118.7° | 119.3° |
C5 | C6 | H7 | 120.6° | 120.4° |
N3 | C2 | N1 | 122.7° | 122.1° |
N3 | C2 | O2 | 119.1° | 119.0° |
C2 | N3 | H6 | 119.9° | 119.8° |
C6 | N1 | C2 | 119.7° | 121.5° |
C6 | N1 | C1' | 124.8° | 119.3° |
N1 | C6 | H7 | 120.7° | 120.4° |
N1 | C2 | O2 | 118.1° | 118.9° |
C2 | N1 | C1' | 115.1° | 119.3° |
N1 | C1' | C2' | 115.4° | 110.3° |
N1 | C1' | O4' | 111.2° | 110.4° |
N1 | C1' | H8 | 108.3° | 110.3° |
C1' | C2' | C3' | 102.3° | 104.0° |
C2' | C1' | O4' | 104.9° | 104.8° |
C2' | C1' | H8 | 107.8° | 110.5° |
C1' | C2' | H9 | 111.2° | 110.5° |
C1' | C2' | H10 | 111.2° | 110.6° |
C2' | C3' | O3' | 114.6° | 110.6° |
C2' | C3' | C4' | 103.3° | 104.1° |
C3' | C2' | H9 | 111.3° | 110.5° |
C3' | C2' | H10 | 111.2° | 110.6° |
C2' | C3' | H11 | 109.3° | 110.5° |
C1' | O4' | C4' | 107.3° | 105.3° |
O4' | C1' | H8 | 109.0° | 110.4° |
O3' | C3' | C4' | 109.9° | 110.5° |
O3' | C3' | H11 | 110.4° | 110.6° |
C3' | O3' | H12 | 109.5° | 114.0° |
C3' | C4' | O4' | 106.7° | 104.8° |
C3' | C4' | C5' | 111.1° | 110.4° |
C4' | C3' | H11 | 109.1° | 110.5° |
C3' | C4' | H13 | 109.9° | 110.3° |
O4' | C4' | C5' | 108.2° | 110.4° |
O4' | C4' | H13 | 111.2° | 110.4° |
C4' | C5' | O5' | 109.9° | 109.5° |
C5' | C4' | H13 | 109.7° | 110.4° |
C4' | C5' | H14 | 109.4° | 109.4° |
C4' | C5' | H15 | 109.4° | 109.4° |
C5' | O5' | P | 120.3° | 123.0° |
O5' | C5' | H14 | 109.4° | 109.5° |
O5' | C5' | H15 | 109.4° | 109.5° |
O5' | P | OP2 | 103.8° | 109.5° |
O5' | P | OP3 | 108.0° | 109.5° |
O5' | P | OP1 | 96.3° | 109.4° |
OP2 | P | OP3 | 122.0° | 109.5° |
P | OP2 | HOP2 | 109.5° | 114.0° |
OP2 | P | OP1 | 104.9° | 109.5° |
P | OP3 | HOP3 | 109.5° | 114.0° |
OP3 | P | OP1 | 118.0° | 109.5° |
H3 | C23 | H4 | 109.5° | 109.5° |
H9 | C2' | H10 | 109.5° | 110.5° |
H14 | C5' | H15 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C33 | C32 | C31 | H22 | 180.0° | 179.9° |
C32 | C33 | C27 | H2 | 180.0° | 179.9° |
C33 | C32 | C31 | C30 | 3.6° | 0.1° |
C32 | C33 | C27 | C28 | 178.2° | 180.0° |
C32 | C33 | C27 | C26 | 5.4° | 0.1° |
C33 | C32 | C31 | H21 | 176.5° | 180.0° |
C31 | C32 | C33 | C27 | 0.7° | 0.1° |
C32 | C31 | C30 | H21 | 180.0° | 179.9° |
C32 | C31 | C30 | C26 | 2.8° | 0.0° |
C32 | C31 | C30 | H1 | 177.3° | 180.0° |
C31 | C32 | C33 | H2 | 179.2° | 180.0° |
C33 | C27 | C28 | C26 | 176.4° | 180.0° |
C33 | C27 | C26 | C30 | 6.2° | 0.0° |
C33 | C27 | C28 | C29 | 175.5° | 179.7° |
C33 | C27 | C26 | C25 | 179.0° | 179.9° |
C33 | C27 | C28 | H19 | 4.5° | 0.0° |
C27 | C33 | C32 | H22 | 179.3° | 180.0° |
C31 | C30 | C26 | C27 | 2.0° | 0.0° |
C31 | C30 | C26 | H1 | 180.0° | 180.0° |
C31 | C30 | C26 | C25 | 174.7° | 179.9° |
C30 | C31 | C32 | H22 | 176.4° | 180.0° |
C28 | C27 | C26 | C30 | 177.4° | 180.0° |
C27 | C28 | C29 | H19 | 180.0° | 179.8° |
C28 | C27 | C26 | C25 | 4.5° | 0.0° |
C27 | C28 | C29 | C24 | 4.4° | 0.5° |
C28 | C27 | C33 | H2 | 1.8° | 0.0° |
C27 | C28 | C29 | H20 | 175.5° | 180.0° |
C27 | C26 | C30 | C25 | 172.7° | 180.0° |
C26 | C27 | C28 | C29 | 0.9° | 0.2° |
C27 | C26 | C25 | C24 | 6.4° | 0.1° |
C27 | C26 | C30 | H1 | 178.0° | 180.0° |
C26 | C27 | C33 | H2 | 174.6° | 180.0° |
C27 | C26 | C25 | H5 | 173.7° | 179.9° |
C26 | C27 | C28 | H19 | 179.2° | 180.0° |
C30 | C26 | C25 | C24 | 179.2° | 180.0° |
C30 | C26 | C25 | H5 | 0.8° | 0.1° |
C26 | C30 | C31 | H21 | 177.2° | 180.0° |
C28 | C29 | C24 | H20 | 180.0° | 179.5° |
C28 | C29 | C24 | C25 | 2.7° | 0.5° |
C28 | C29 | C24 | C23 | 178.0° | 179.8° |
C26 | C25 | C24 | C29 | 2.9° | 0.3° |
C26 | C25 | C24 | H5 | 180.0° | 179.9° |
C26 | C25 | C24 | C23 | 176.4° | 180.0° |
C25 | C26 | C30 | H1 | 5.3° | 0.0° |
C29 | C24 | C25 | C23 | 179.3° | 179.7° |
C29 | C24 | C23 | N22 | 160.9° | 90.3° |
C29 | C24 | C23 | H3 | 77.8° | 29.7° |
C29 | C24 | C23 | H4 | 39.6° | 149.8° |
C29 | C24 | C25 | H5 | 177.1° | 179.8° |
C24 | C29 | C28 | H19 | 175.6° | 179.8° |
C25 | C24 | C23 | N22 | 18.5° | 90.0° |
C25 | C24 | C23 | H3 | 102.8° | 150.0° |
C25 | C24 | C23 | H4 | 139.8° | 30.0° |
C25 | C24 | C29 | H20 | 177.3° | 180.0° |
C24 | C23 | N22 | H3 | 121.3° | 120.0° |
C24 | C23 | N22 | H4 | 121.3° | 120.0° |
C24 | C23 | N22 | C20 | 88.9° | 180.0° |
C24 | C23 | H3 | H4 | 115.9° | 120.0° |
C23 | C24 | C25 | H5 | 3.5° | 0.1° |
C24 | C23 | N22 | H18 | 91.0° | 0.0° |
C23 | C24 | C29 | H20 | 2.0° | 0.2° |
C23 | N22 | C20 | H18 | 180.0° | 180.0° |
C23 | N22 | C20 | O21 | 30.5° | 5.1° |
C23 | N22 | C20 | C5 | 173.0° | 174.9° |
N22 | C23 | H3 | H4 | 115.9° | 120.0° |
N22 | C20 | O21 | C5 | 143.0° | 180.0° |
N22 | C20 | C5 | C4 | 14.1° | 5.9° |
N22 | C20 | C5 | C6 | 176.8° | 174.3° |
C20 | N22 | C23 | H3 | 32.4° | 60.0° |
C20 | N22 | C23 | H4 | 149.8° | 60.0° |
O21 | C20 | C5 | C4 | 158.4° | 174.1° |
O21 | C20 | C5 | C6 | 32.5° | 5.6° |
O21 | C20 | N22 | H18 | 149.5° | 174.9° |
C20 | C5 | C4 | O4 | 10.5° | 0.2° |
C20 | C5 | C4 | C6 | 168.6° | 179.7° |
C20 | C5 | C4 | N3 | 174.4° | 179.9° |
C20 | C5 | C6 | N1 | 176.7° | 179.8° |
C20 | C5 | C6 | H7 | 3.2° | 0.0° |
C5 | C20 | N22 | H18 | 7.1° | 5.1° |
O4 | C4 | C5 | N3 | 175.0° | 179.8° |
O4 | C4 | C5 | C6 | 179.1° | 180.0° |
O4 | C4 | N3 | C2 | 177.5° | 179.8° |
O4 | C4 | N3 | H6 | 2.5° | 0.1° |
C5 | C4 | N3 | C2 | 2.2° | 0.0° |
C4 | C5 | C6 | N1 | 7.1° | 0.5° |
C5 | C4 | N3 | H6 | 177.8° | 180.0° |
C4 | C5 | C6 | H7 | 172.8° | 179.7° |
N3 | C4 | C5 | C6 | 5.9° | 0.2° |
C4 | N3 | C2 | H6 | 180.0° | 179.9° |
C4 | N3 | C2 | N1 | 0.1° | 0.0° |
C4 | N3 | C2 | O2 | 177.3° | 179.7° |
C5 | C6 | N1 | H7 | 180.0° | 179.8° |
C5 | C6 | N1 | C2 | 4.7° | 0.5° |
C5 | C6 | N1 | C1' | 177.7° | 179.5° |
N3 | C2 | N1 | C6 | 1.1° | 0.3° |
N3 | C2 | N1 | O2 | 177.2° | 179.7° |
N3 | C2 | N1 | C1' | 174.8° | 179.8° |
C6 | N1 | C2 | C1' | 173.6° | 180.0° |
C6 | N1 | C2 | O2 | 176.1° | 180.0° |
C6 | N1 | C1' | C2' | 2.1° | 118.1° |
C6 | N1 | C1' | O4' | 121.5° | 126.5° |
C6 | N1 | C1' | H8 | 118.8° | 4.2° |
C2 | N1 | C1' | C2' | 175.4° | 61.8° |
C2 | N1 | C1' | O4' | 65.3° | 53.6° |
N1 | C2 | N3 | H6 | 179.9° | 180.0° |
C2 | N1 | C6 | H7 | 175.2° | 179.7° |
C2 | N1 | C1' | H8 | 54.4° | 175.8° |
O2 | C2 | N1 | C1' | 2.5° | 0.1° |
O2 | C2 | N3 | H6 | 2.7° | 0.3° |
N1 | C1' | C2' | O4' | 122.8° | 118.8° |
N1 | C1' | C2' | H8 | 121.1° | 122.3° |
N1 | C1' | C2' | C3' | 162.4° | 142.9° |
N1 | C1' | O4' | H8 | 119.3° | 122.2° |
N1 | C1' | O4' | C4' | 161.5° | 159.3° |
C1' | N1 | C6 | H7 | 2.3° | 0.3° |
N1 | C1' | C2' | H9 | 78.8° | 98.6° |
N1 | C1' | C2' | H10 | 43.5° | 24.1° |
C1' | C2' | C3' | H9 | 118.9° | 118.6° |
C1' | C2' | C3' | H10 | 118.8° | 118.7° |
C2' | C1' | O4' | H8 | 115.3° | 119.0° |
C1' | C2' | C3' | O3' | 92.0° | 118.6° |
C1' | C2' | C3' | C4' | 27.6° | 0.0° |
C2' | C1' | O4' | C4' | 36.0° | 40.5° |
C1' | C2' | H9 | H10 | 123.3° | 122.7° |
C1' | C2' | C3' | H11 | 143.5° | 118.7° |
C3' | C2' | C1' | O4' | 39.6° | 24.0° |
C2' | C3' | O3' | C4' | 115.8° | 114.7° |
C2' | C3' | O3' | H11 | 123.8° | 122.7° |
C2' | C3' | C4' | H11 | 116.1° | 118.6° |
C2' | C3' | C4' | O4' | 7.3° | 23.9° |
C2' | C3' | C4' | C5' | 110.5° | 142.8° |
C3' | C2' | C1' | H8 | 76.5° | 94.9° |
C3' | C2' | H9 | H10 | 123.3° | 122.7° |
C2' | C3' | O3' | H12 | 180.0° | 61.4° |
C2' | C3' | C4' | H13 | 128.0° | 94.9° |
C1' | O4' | C4' | C3' | 17.6° | 40.5° |
C1' | O4' | C4' | C5' | 137.2° | 159.3° |
O4' | C1' | C2' | H9 | 158.5° | 142.6° |
O4' | C1' | C2' | H10 | 79.2° | 94.7° |
C1' | O4' | C4' | H13 | 102.2° | 78.3° |
O3' | C3' | C4' | H11 | 121.2° | 122.7° |
O3' | C3' | C4' | O4' | 115.4° | 142.6° |
O3' | C3' | C4' | C5' | 126.9° | 98.5° |
O3' | C3' | C2' | H9 | 26.9° | 0.0° |
O3' | C3' | C2' | H10 | 149.2° | 122.7° |
O3' | C3' | C4' | H13 | 5.3° | 23.8° |
C3' | C4' | O4' | C5' | 119.6° | 118.8° |
C3' | C4' | O4' | H13 | 119.9° | 118.8° |
C3' | C4' | C5' | H13 | 121.7° | 122.3° |
C3' | C4' | C5' | O5' | 53.2° | 178.1° |
C4' | C3' | C2' | H9 | 146.4° | 118.6° |
C4' | C3' | C2' | H10 | 91.3° | 118.7° |
C4' | C3' | O3' | H12 | 64.2° | 176.1° |
C3' | C4' | C5' | H14 | 173.3° | 58.1° |
C3' | C4' | C5' | H15 | 66.8° | 61.9° |
O4' | C4' | C5' | H13 | 121.5° | 122.3° |
O4' | C4' | C5' | O5' | 63.6° | 66.4° |
C4' | O4' | C1' | H8 | 79.2° | 78.4° |
O4' | C4' | C3' | H11 | 123.4° | 94.7° |
O4' | C4' | C5' | H14 | 56.5° | 173.5° |
O4' | C4' | C5' | H15 | 176.4° | 53.6° |
C4' | C5' | O5' | H14 | 120.0° | 120.0° |
C4' | C5' | O5' | H15 | 120.1° | 120.0° |
C4' | C5' | O5' | P | 172.1° | 180.0° |
C5' | C4' | C3' | H11 | 5.7° | 24.2° |
C4' | C5' | H14 | H15 | 119.8° | 120.0° |
C5' | O5' | P | OP2 | 176.3° | 175.0° |
C5' | O5' | P | OP3 | 45.5° | 65.0° |
O5' | C5' | C4' | H13 | 174.9° | 55.9° |
O5' | C5' | H14 | H15 | 119.8° | 120.0° |
C5' | O5' | P | OP1 | 76.6° | 55.0° |
O5' | P | OP2 | OP3 | 121.9° | 120.0° |
O5' | P | OP2 | OP1 | 100.5° | 120.0° |
O5' | P | OP3 | OP1 | 107.6° | 119.9° |
P | O5' | C5' | H14 | 52.1° | 60.0° |
P | O5' | C5' | H15 | 67.8° | 60.0° |
O5' | P | OP3 | HOP3 | 107.6° | 60.0° |
O5' | P | OP2 | HOP2 | 100.5° | 180.0° |
OP2 | P | OP3 | OP1 | 132.4° | 120.1° |
OP2 | P | OP3 | HOP3 | 132.4° | 60.0° |
OP3 | P | OP2 | HOP2 | 137.6° | 60.0° |
H1 | C30 | C31 | H21 | 2.7° | 0.0° |
H2 | C33 | C32 | H22 | 0.7° | 0.0° |
H3 | C23 | N22 | H18 | 147.7° | 120.0° |
H4 | C23 | N22 | H18 | 30.2° | 120.0° |
H8 | C1' | C2' | H9 | 42.4° | 23.7° |
H8 | C1' | C2' | H10 | 164.7° | 146.4° |
H9 | C2' | C3' | H11 | 97.6° | 122.7° |
H10 | C2' | C3' | H11 | 24.7° | 0.0° |
H11 | C3' | O3' | H12 | 56.1° | 61.2° |
H11 | C3' | C4' | H13 | 115.9° | 146.5° |
H13 | C4' | C5' | H14 | 65.0° | 64.1° |
H13 | C4' | C5' | H15 | 54.9° | 175.9° |
HOP3 | OP3 | P | OP1 | 0.0° | 179.9° |
HOP2 | OP2 | P | OP1 | 0.0° | 60.0° |
H19 | C28 | C29 | H20 | 4.4° | 0.2° |
H21 | C31 | C32 | H22 | 3.6° | 0.1° |