NUB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C43 | O42 | sing | 1.43Å | 1.42Å | |
C43 | C46 | sing | 1.53Å | 1.51Å | |
O42 | C39 | sing | 1.43Å | 1.42Å | |
C46 | C34 | sing | 1.53Å | 1.49Å | |
C39 | C36 | sing | 1.53Å | 1.51Å | |
C34 | C36 | sing | 1.53Å | 1.52Å | |
C34 | C31 | sing | 1.53Å | 1.51Å | |
C31 | N30 | sing | 1.46Å | 1.47Å | |
C27 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
C27 | C29 | sing | 1.39Å | 1.38Å | Aromatic |
N30 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
N30 | C18 | sing | 1.37Å | 1.38Å | Aromatic |
C01 | C05 | sing | 1.51Å | 1.50Å | |
C25 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
C29 | C20 | doub | 1.41Å | 1.38Å | Aromatic |
C06 | C05 | doub | 1.36Å | 1.35Å | |
C06 | C08 | sing | 1.41Å | 1.43Å | |
C05 | C16 | sing | 1.41Å | 1.41Å | |
C18 | C08 | sing | 1.48Å | 1.43Å | |
C18 | N19 | doub | 1.31Å | 1.31Å | Aromatic |
C08 | C09 | doub | 1.38Å | 1.33Å | |
C16 | O17 | doub | 1.22Å | 1.24Å | |
C16 | N11 | sing | 1.35Å | 1.40Å | |
C23 | C21 | doub | 1.37Å | 1.38Å | Aromatic |
C20 | N19 | sing | 1.36Å | 1.40Å | Aromatic |
C20 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
C09 | N11 | sing | 1.35Å | 1.36Å | |
N11 | C12 | sing | 1.46Å | 1.46Å | |
C21 | H1 | sing | 1.08Å | 1.08Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C06 | H5 | sing | 1.08Å | 1.08Å | |
C09 | H6 | sing | 1.08Å | 1.08Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C23 | H10 | sing | 1.08Å | 1.08Å | |
C25 | H11 | sing | 1.08Å | 1.08Å | |
C27 | H12 | sing | 1.08Å | 1.08Å | |
C31 | H13 | sing | 1.09Å | 1.10Å | |
C31 | H14 | sing | 1.09Å | 1.10Å | |
C34 | H15 | sing | 1.09Å | 1.10Å | |
C36 | H16 | sing | 1.09Å | 1.10Å | |
C36 | H17 | sing | 1.09Å | 1.10Å | |
C39 | H18 | sing | 1.09Å | 1.10Å | |
C39 | H19 | sing | 1.09Å | 1.10Å | |
C43 | H20 | sing | 1.09Å | 1.10Å | |
C43 | H21 | sing | 1.09Å | 1.10Å | |
C46 | H22 | sing | 1.09Å | 1.10Å | |
C46 | H23 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O42 | C43 | C46 | 111.7° | 109.4° |
C43 | O42 | C39 | 111.6° | 114.1° |
O42 | C43 | H20 | 108.9° | 109.5° |
O42 | C43 | H21 | 108.9° | 109.4° |
C43 | C46 | C34 | 108.1° | 109.2° |
C46 | C43 | H20 | 108.9° | 109.5° |
C46 | C43 | H21 | 108.9° | 109.5° |
C43 | C46 | H22 | 109.8° | 109.5° |
C43 | C46 | H23 | 109.8° | 109.5° |
O42 | C39 | C36 | 111.5° | 109.4° |
O42 | C39 | H18 | 109.0° | 109.5° |
O42 | C39 | H19 | 109.0° | 109.6° |
C46 | C34 | C36 | 108.6° | 109.0° |
C46 | C34 | C31 | 110.9° | 109.5° |
C46 | C34 | H15 | 108.2° | 109.6° |
C34 | C46 | H22 | 109.8° | 109.5° |
C34 | C46 | H23 | 109.8° | 109.6° |
C39 | C36 | C34 | 111.1° | 109.2° |
C39 | C36 | H16 | 109.1° | 109.5° |
C39 | C36 | H17 | 109.1° | 109.6° |
C36 | C39 | H18 | 109.0° | 109.4° |
C36 | C39 | H19 | 108.9° | 109.5° |
C36 | C34 | C31 | 113.2° | 109.6° |
C36 | C34 | H15 | 107.9° | 109.6° |
C34 | C36 | H16 | 109.1° | 109.6° |
C34 | C36 | H17 | 109.1° | 109.5° |
C34 | C31 | N30 | 112.5° | 109.5° |
C34 | C31 | H13 | 108.7° | 109.4° |
C34 | C31 | H14 | 108.7° | 109.5° |
C31 | C34 | H15 | 107.9° | 109.5° |
C31 | N30 | C29 | 122.6° | 126.4° |
C31 | N30 | C18 | 131.3° | 126.5° |
N30 | C31 | H13 | 108.7° | 109.4° |
N30 | C31 | H14 | 108.7° | 109.5° |
C25 | C27 | C29 | 117.6° | 119.7° |
C27 | C25 | C23 | 121.1° | 120.5° |
C27 | C25 | H11 | 119.5° | 119.8° |
C25 | C27 | H12 | 121.2° | 120.1° |
C27 | C29 | N30 | 131.8° | 133.9° |
C27 | C29 | C20 | 122.3° | 119.8° |
C29 | C27 | H12 | 121.2° | 120.1° |
C29 | N30 | C18 | 105.7° | 107.1° |
N30 | C29 | C20 | 105.9° | 106.2° |
N30 | C18 | C08 | 124.8° | 125.1° |
N30 | C18 | N19 | 113.4° | 109.8° |
C01 | C05 | C06 | 122.0° | 120.3° |
C01 | C05 | C16 | 118.0° | 120.2° |
C05 | C01 | H2 | 109.5° | 109.5° |
C05 | C01 | H3 | 109.5° | 109.4° |
C05 | C01 | H4 | 109.4° | 109.4° |
C25 | C23 | C21 | 121.0° | 120.7° |
C25 | C23 | H10 | 119.5° | 119.7° |
C23 | C25 | H11 | 119.4° | 119.7° |
C29 | C20 | N19 | 110.5° | 107.2° |
C29 | C20 | C21 | 119.5° | 119.5° |
C05 | C06 | C08 | 121.8° | 119.1° |
C06 | C05 | C16 | 119.9° | 119.5° |
C05 | C06 | H5 | 119.1° | 120.4° |
C06 | C08 | C18 | 116.5° | 120.2° |
C06 | C08 | C09 | 117.5° | 119.5° |
C08 | C06 | H5 | 119.1° | 120.5° |
C05 | C16 | O17 | 123.6° | 119.8° |
C05 | C16 | N11 | 117.0° | 120.5° |
C08 | C18 | N19 | 121.4° | 125.1° |
C18 | C08 | C09 | 125.8° | 120.2° |
C18 | N19 | C20 | 104.4° | 109.6° |
C08 | C09 | N11 | 121.7° | 120.4° |
C08 | C09 | H6 | 119.2° | 119.8° |
O17 | C16 | N11 | 119.4° | 119.8° |
C16 | N11 | C09 | 122.0° | 121.0° |
C16 | N11 | C12 | 117.7° | 119.5° |
C23 | C21 | C20 | 118.6° | 119.9° |
C23 | C21 | H1 | 120.7° | 120.1° |
C21 | C23 | H10 | 119.5° | 119.6° |
N19 | C20 | C21 | 130.0° | 133.4° |
C20 | C21 | H1 | 120.7° | 120.1° |
C09 | N11 | C12 | 120.3° | 119.5° |
N11 | C09 | H6 | 119.2° | 119.7° |
N11 | C12 | H7 | 109.5° | 109.4° |
N11 | C12 | H8 | 109.5° | 109.4° |
N11 | C12 | H9 | 109.5° | 109.5° |
H2 | C01 | H3 | 109.4° | 109.5° |
H2 | C01 | H4 | 109.5° | 109.5° |
H3 | C01 | H4 | 109.5° | 109.5° |
H7 | C12 | H8 | 109.5° | 109.5° |
H7 | C12 | H9 | 109.5° | 109.5° |
H8 | C12 | H9 | 109.5° | 109.5° |
H13 | C31 | H14 | 109.5° | 109.5° |
H16 | C36 | H17 | 109.5° | 109.5° |
H18 | C39 | H19 | 109.5° | 109.5° |
H20 | C43 | H21 | 109.5° | 109.5° |
H22 | C46 | H23 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O42 | C43 | C46 | H20 | 120.3° | 120.0° |
O42 | C43 | C46 | H21 | 120.3° | 119.9° |
O42 | C43 | C46 | C34 | 61.6° | 57.6° |
C43 | O42 | C39 | C36 | 56.1° | 61.2° |
C43 | O42 | C39 | H18 | 64.2° | 178.9° |
C43 | O42 | C39 | H19 | 176.3° | 58.8° |
O42 | C43 | H20 | H21 | 119.0° | 120.0° |
O42 | C43 | C46 | H22 | 58.2° | 177.5° |
O42 | C43 | C46 | H23 | 178.6° | 62.4° |
C46 | C43 | O42 | C39 | 60.7° | 61.2° |
C43 | C46 | C34 | H22 | 119.8° | 119.8° |
C43 | C46 | C34 | H23 | 119.8° | 119.9° |
C43 | C46 | C34 | C36 | 57.7° | 57.0° |
C43 | C46 | C34 | C31 | 177.3° | 176.9° |
C43 | C46 | C34 | H15 | 59.1° | 62.9° |
C46 | C43 | H20 | H21 | 119.0° | 120.1° |
C43 | C46 | H22 | H23 | 120.6° | 120.1° |
O42 | C39 | C36 | H18 | 120.3° | 119.9° |
O42 | C39 | C36 | H19 | 120.3° | 120.1° |
O42 | C39 | C36 | C34 | 53.8° | 57.7° |
O42 | C39 | C36 | H16 | 174.1° | 62.3° |
O42 | C39 | C36 | H17 | 66.4° | 177.5° |
O42 | C39 | H18 | H19 | 119.1° | 120.1° |
C39 | O42 | C43 | H20 | 179.0° | 178.8° |
C39 | O42 | C43 | H21 | 59.6° | 58.8° |
C46 | C34 | C36 | C39 | 55.1° | 57.0° |
C46 | C34 | C36 | C31 | 123.6° | 119.8° |
C46 | C34 | C36 | H15 | 117.0° | 120.0° |
C46 | C34 | C31 | H15 | 118.3° | 120.3° |
C46 | C34 | C31 | N30 | 166.9° | 65.6° |
C46 | C34 | C31 | H13 | 46.5° | 54.4° |
C46 | C34 | C31 | H14 | 72.6° | 174.4° |
C46 | C34 | C36 | H16 | 175.3° | 62.9° |
C46 | C34 | C36 | H17 | 65.1° | 177.0° |
C34 | C46 | C43 | H20 | 178.1° | 177.6° |
C34 | C46 | C43 | H21 | 58.8° | 62.3° |
C34 | C46 | H22 | H23 | 120.6° | 120.2° |
C39 | C36 | C34 | H16 | 120.2° | 120.0° |
C39 | C36 | C34 | H17 | 120.2° | 119.9° |
C39 | C36 | C34 | C31 | 178.8° | 176.9° |
C39 | C36 | C34 | H15 | 61.9° | 62.9° |
C39 | C36 | H16 | H17 | 119.3° | 120.2° |
C36 | C39 | H18 | H19 | 119.1° | 120.0° |
C36 | C34 | C31 | H15 | 119.3° | 120.2° |
C36 | C34 | C31 | N30 | 44.6° | 174.9° |
C36 | C34 | C31 | H13 | 75.9° | 65.1° |
C36 | C34 | C31 | H14 | 165.0° | 54.8° |
C34 | C36 | H16 | H17 | 119.3° | 120.1° |
C34 | C36 | C39 | H18 | 66.4° | 177.6° |
C34 | C36 | C39 | H19 | 174.2° | 62.4° |
C36 | C34 | C46 | H22 | 62.1° | 176.8° |
C36 | C34 | C46 | H23 | 177.5° | 62.9° |
C34 | C31 | N30 | H13 | 120.4° | 119.9° |
C34 | C31 | N30 | H14 | 120.5° | 120.0° |
C34 | C31 | N30 | C29 | 96.1° | 84.5° |
C34 | C31 | N30 | C18 | 76.4° | 94.8° |
C34 | C31 | H13 | H14 | 118.6° | 120.0° |
C31 | C34 | C36 | H16 | 61.0° | 56.9° |
C31 | C34 | C36 | H17 | 58.5° | 63.2° |
C31 | C34 | C46 | H22 | 62.9° | 63.3° |
C31 | C34 | C46 | H23 | 57.6° | 57.0° |
C31 | N30 | C29 | C27 | 3.2° | 0.1° |
C31 | N30 | C29 | C18 | 174.1° | 179.4° |
C31 | N30 | C29 | C20 | 176.3° | 179.5° |
C31 | N30 | C18 | C08 | 9.7° | 0.6° |
C31 | N30 | C18 | N19 | 177.2° | 179.7° |
N30 | C31 | H13 | H14 | 118.6° | 120.1° |
N30 | C31 | C34 | H15 | 74.8° | 54.7° |
C25 | C27 | C29 | H12 | 180.0° | 179.7° |
C25 | C27 | C29 | N30 | 178.1° | 180.0° |
C27 | C25 | C23 | H11 | 180.0° | 180.0° |
C25 | C27 | C29 | C20 | 2.5° | 0.5° |
C27 | C25 | C23 | C21 | 1.4° | 0.0° |
C27 | C25 | C23 | H10 | 178.5° | 179.9° |
C27 | C29 | N30 | C20 | 179.5° | 179.6° |
C27 | C29 | N30 | C18 | 177.3° | 179.5° |
C29 | C27 | C25 | C23 | 2.3° | 0.2° |
C27 | C29 | C20 | N19 | 179.6° | 179.7° |
C27 | C29 | C20 | C21 | 1.8° | 0.5° |
C29 | C27 | C25 | H11 | 177.7° | 179.7° |
C29 | N30 | C18 | C08 | 176.9° | 180.0° |
C29 | N30 | C18 | N19 | 3.9° | 0.2° |
N30 | C29 | C20 | N19 | 0.0° | 0.1° |
N30 | C29 | C20 | C21 | 178.7° | 179.8° |
N30 | C29 | C27 | H12 | 1.9° | 0.3° |
C29 | N30 | C31 | H13 | 24.4° | 155.5° |
C29 | N30 | C31 | H14 | 143.5° | 35.5° |
C18 | N30 | C29 | C20 | 2.2° | 0.1° |
N30 | C18 | C08 | C06 | 42.5° | 59.5° |
N30 | C18 | C08 | N19 | 172.6° | 179.8° |
N30 | C18 | C08 | C09 | 141.7° | 120.5° |
N30 | C18 | N19 | C20 | 3.8° | 0.3° |
C18 | N30 | C31 | H13 | 163.2° | 25.2° |
C18 | N30 | C31 | H14 | 44.1° | 145.2° |
C01 | C05 | C06 | C16 | 177.1° | 179.7° |
C01 | C05 | C06 | C08 | 178.3° | 180.0° |
C01 | C05 | C16 | O17 | 3.9° | 0.0° |
C01 | C05 | C16 | N11 | 178.7° | 179.8° |
C05 | C01 | H2 | H3 | 120.0° | 120.0° |
C05 | C01 | H2 | H4 | 120.0° | 119.9° |
C05 | C01 | H3 | H4 | 120.0° | 119.9° |
C01 | C05 | C06 | H5 | 1.7° | 0.1° |
C25 | C23 | C21 | H10 | 180.0° | 179.9° |
C25 | C23 | C21 | C20 | 0.6° | 0.0° |
C25 | C23 | C21 | H1 | 179.4° | 180.0° |
C23 | C25 | C27 | H12 | 177.7° | 180.0° |
C29 | C20 | N19 | C18 | 2.2° | 0.2° |
C29 | C20 | C21 | C23 | 0.8° | 0.3° |
C29 | C20 | N19 | C21 | 178.5° | 179.7° |
C29 | C20 | C21 | H1 | 179.2° | 179.8° |
C20 | C29 | C27 | H12 | 177.5° | 179.8° |
C05 | C06 | C08 | H5 | 180.0° | 180.0° |
C05 | C06 | C08 | C18 | 178.1° | 180.0° |
C05 | C06 | C08 | C09 | 2.0° | 0.0° |
C06 | C05 | C16 | O17 | 178.9° | 179.7° |
C06 | C05 | C16 | N11 | 1.6° | 0.5° |
C06 | C05 | C01 | H2 | 180.0° | 179.7° |
C06 | C05 | C01 | H3 | 60.0° | 59.7° |
C06 | C05 | C01 | H4 | 60.0° | 60.3° |
C08 | C06 | C05 | C16 | 1.2° | 0.3° |
C06 | C08 | C18 | C09 | 175.8° | 180.0° |
C06 | C08 | C18 | N19 | 130.0° | 120.3° |
C06 | C08 | C09 | N11 | 3.2° | 0.0° |
C06 | C08 | C09 | H6 | 176.8° | 180.0° |
C05 | C16 | O17 | N11 | 177.3° | 179.8° |
C05 | C16 | N11 | C09 | 2.8° | 0.5° |
C05 | C16 | N11 | C12 | 179.6° | 179.8° |
C16 | C05 | C01 | H2 | 2.9° | 0.0° |
C16 | C05 | C01 | H3 | 117.1° | 120.0° |
C16 | C05 | C01 | H4 | 122.9° | 120.0° |
C16 | C05 | C06 | H5 | 178.8° | 179.8° |
C08 | C18 | N19 | C20 | 177.1° | 179.9° |
C18 | C08 | C09 | N11 | 178.9° | 180.0° |
C18 | C08 | C06 | H5 | 1.9° | 0.0° |
C18 | C08 | C09 | H6 | 1.1° | 0.1° |
N19 | C18 | C08 | C09 | 45.7° | 59.7° |
C18 | N19 | C20 | C21 | 179.3° | 179.9° |
C08 | C09 | N11 | C16 | 3.7° | 0.3° |
C08 | C09 | N11 | H6 | 180.0° | 179.9° |
C08 | C09 | N11 | C12 | 179.6° | 180.0° |
C09 | C08 | C06 | H5 | 178.0° | 180.0° |
O17 | C16 | N11 | C09 | 179.7° | 179.7° |
O17 | C16 | N11 | C12 | 3.0° | 0.0° |
C16 | N11 | C09 | C12 | 176.7° | 179.7° |
C16 | N11 | C09 | H6 | 176.3° | 179.8° |
C16 | N11 | C12 | H7 | 180.0° | 89.7° |
C16 | N11 | C12 | H8 | 60.0° | 30.2° |
C16 | N11 | C12 | H9 | 60.0° | 150.3° |
C23 | C21 | C20 | N19 | 179.2° | 180.0° |
C23 | C21 | C20 | H1 | 180.0° | 180.0° |
C21 | C23 | C25 | H11 | 178.6° | 180.0° |
N19 | C20 | C21 | H1 | 0.8° | 0.1° |
C20 | C21 | C23 | H10 | 179.4° | 180.0° |
C09 | N11 | C12 | H7 | 3.2° | 90.0° |
C09 | N11 | C12 | H8 | 116.8° | 150.1° |
C09 | N11 | C12 | H9 | 123.2° | 30.0° |
C12 | N11 | C09 | H6 | 0.4° | 0.1° |
N11 | C12 | H7 | H8 | 120.0° | 119.9° |
N11 | C12 | H7 | H9 | 120.0° | 120.0° |
N11 | C12 | H8 | H9 | 120.0° | 120.0° |
H1 | C21 | C23 | H10 | 0.6° | 0.1° |
H2 | C01 | H3 | H4 | 120.0° | 120.0° |
H7 | C12 | H8 | H9 | 120.0° | 120.0° |
H10 | C23 | C25 | H11 | 1.4° | 0.0° |
H11 | C25 | C27 | H12 | 2.3° | 0.0° |
H13 | C31 | C34 | H15 | 164.8° | 174.6° |
H14 | C31 | C34 | H15 | 45.7° | 65.4° |
H15 | C34 | C36 | H16 | 58.3° | 177.1° |
H15 | C34 | C36 | H17 | 177.9° | 57.0° |
H15 | C34 | C46 | H22 | 178.9° | 56.9° |
H15 | C34 | C46 | H23 | 60.6° | 177.2° |
H16 | C36 | C39 | H18 | 53.8° | 57.6° |
H16 | C36 | C39 | H19 | 65.6° | 177.6° |
H17 | C36 | C39 | H18 | 173.3° | 62.6° |
H17 | C36 | C39 | H19 | 53.9° | 57.5° |
H20 | C43 | C46 | H22 | 62.1° | 62.5° |
H20 | C43 | C46 | H23 | 58.3° | 57.7° |
H21 | C43 | C46 | H22 | 178.5° | 57.5° |
H21 | C43 | C46 | H23 | 61.0° | 177.7° |