UHW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | N11 | sing | 1.47Å | 1.49Å | |
N11 | C10 | sing | 1.47Å | 1.46Å | |
N11 | C13 | sing | 1.47Å | 1.47Å | |
C10 | C09 | sing | 1.53Å | 1.55Å | |
C13 | C14 | sing | 1.53Å | 1.56Å | |
C09 | N08 | sing | 1.47Å | 1.50Å | |
C14 | N08 | sing | 1.47Å | 1.50Å | |
N08 | S07 | sing | 1.66Å | 1.63Å | |
O16 | S07 | doub | 1.42Å | 1.42Å | |
S07 | O15 | doub | 1.42Å | 1.43Å | |
S07 | C06 | sing | 1.76Å | 1.76Å | |
C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
C18 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
C03 | C02 | sing | 1.47Å | 1.48Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.08Å | 1.08Å | |
C02 | H6 | sing | 1.08Å | 1.08Å | |
C04 | H9 | sing | 1.08Å | 1.08Å | |
C05 | H10 | sing | 1.08Å | 1.08Å | |
C09 | H11 | sing | 1.09Å | 1.10Å | |
C09 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H13 | sing | 1.09Å | 1.10Å | |
C12 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
C14 | H16 | sing | 1.09Å | 1.10Å | |
C14 | H17 | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C02 | O1 | doub | 1.21Å | 1.43Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | N11 | C10 | 108.1° | 111.0° |
C12 | N11 | C13 | 109.1° | 111.0° |
N11 | C12 | H13 | 109.5° | 109.5° |
N11 | C12 | H14 | 109.5° | 109.5° |
N11 | C12 | H15 | 109.5° | 109.4° |
C10 | N11 | C13 | 110.1° | 111.3° |
N11 | C10 | C09 | 110.8° | 109.3° |
N11 | C10 | H1 | 109.1° | 109.5° |
N11 | C10 | H2 | 109.1° | 109.6° |
N11 | C13 | C14 | 111.2° | 109.4° |
N11 | C13 | H3 | 109.0° | 109.5° |
N11 | C13 | H4 | 109.0° | 109.5° |
C10 | C09 | N08 | 112.0° | 108.5° |
C09 | C10 | H1 | 109.1° | 109.5° |
C09 | C10 | H2 | 109.1° | 109.5° |
C10 | C09 | H11 | 108.8° | 109.7° |
C10 | C09 | H12 | 108.9° | 109.7° |
C13 | C14 | N08 | 111.3° | 108.5° |
C14 | C13 | H3 | 109.0° | 109.5° |
C14 | C13 | H4 | 109.0° | 109.5° |
C13 | C14 | H16 | 109.0° | 109.6° |
C13 | C14 | H17 | 109.0° | 109.6° |
C09 | N08 | C14 | 104.0° | 118.2° |
C09 | N08 | S07 | 121.1° | 120.9° |
N08 | C09 | H11 | 108.8° | 109.6° |
N08 | C09 | H12 | 108.8° | 109.6° |
C14 | N08 | S07 | 121.0° | 120.9° |
N08 | C14 | H16 | 109.0° | 109.7° |
N08 | C14 | H17 | 109.0° | 109.7° |
N08 | S07 | O16 | 110.3° | 106.4° |
N08 | S07 | O15 | 105.6° | 106.4° |
N08 | S07 | C06 | 107.3° | 107.2° |
O16 | S07 | O15 | 118.1° | 123.1° |
O16 | S07 | C06 | 107.1° | 106.4° |
O15 | S07 | C06 | 108.1° | 106.4° |
S07 | C06 | C05 | 121.8° | 119.9° |
S07 | C06 | C17 | 124.3° | 119.9° |
C05 | C06 | C17 | 113.9° | 120.3° |
C06 | C05 | C04 | 124.8° | 120.2° |
C06 | C05 | H10 | 117.6° | 119.9° |
C06 | C17 | C18 | 122.6° | 120.2° |
C06 | C17 | H5 | 118.7° | 119.9° |
C05 | C04 | C03 | 120.8° | 119.8° |
C05 | C04 | H9 | 119.6° | 120.1° |
C04 | C05 | H10 | 117.6° | 119.9° |
C17 | C18 | C03 | 121.1° | 119.8° |
C18 | C17 | H5 | 118.7° | 119.9° |
C17 | C18 | H18 | 119.4° | 120.1° |
C04 | C03 | C18 | 116.7° | 119.7° |
C04 | C03 | C02 | 121.0° | 120.2° |
C03 | C04 | H9 | 119.6° | 120.1° |
C18 | C03 | C02 | 122.3° | 120.1° |
C03 | C18 | H18 | 119.4° | 120.1° |
C03 | C02 | H6 | 123.2° | 120.0° |
C03 | C02 | O1 | 113.7° | 120.0° |
H1 | C10 | H2 | 109.5° | 109.5° |
H3 | C13 | H4 | 109.5° | 109.4° |
H6 | C02 | O1 | 123.2° | 120.0° |
H11 | C09 | H12 | 109.5° | 109.8° |
H13 | C12 | H14 | 109.5° | 109.5° |
H13 | C12 | H15 | 109.4° | 109.4° |
H14 | C12 | H15 | 109.5° | 109.5° |
H16 | C14 | H17 | 109.5° | 109.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | N11 | C10 | C13 | 119.1° | 124.2° |
C12 | N11 | C10 | C09 | 174.0° | 172.7° |
C12 | N11 | C13 | C14 | 173.4° | 172.7° |
C12 | N11 | C10 | H1 | 53.8° | 52.8° |
C12 | N11 | C10 | H2 | 65.8° | 67.2° |
C12 | N11 | C13 | H3 | 66.4° | 67.3° |
C12 | N11 | C13 | H4 | 53.1° | 52.8° |
N11 | C12 | H13 | H14 | 120.0° | 120.0° |
N11 | C12 | H13 | H15 | 120.0° | 119.9° |
N11 | C12 | H14 | H15 | 120.0° | 120.0° |
N11 | C10 | C09 | H1 | 120.2° | 119.9° |
N11 | C10 | C09 | H2 | 120.2° | 120.0° |
C10 | N11 | C13 | C14 | 54.8° | 63.1° |
N11 | C10 | C09 | N08 | 60.8° | 53.9° |
N11 | C10 | H1 | H2 | 119.4° | 120.1° |
C10 | N11 | C13 | H3 | 175.1° | 56.9° |
C10 | N11 | C13 | H4 | 65.4° | 176.9° |
N11 | C10 | C09 | H11 | 178.9° | 173.5° |
N11 | C10 | C09 | H12 | 59.6° | 65.9° |
C10 | N11 | C12 | H13 | 180.0° | 59.9° |
C10 | N11 | C12 | H14 | 60.0° | 180.0° |
C10 | N11 | C12 | H15 | 60.0° | 60.0° |
C13 | N11 | C10 | C09 | 54.8° | 63.1° |
N11 | C13 | C14 | H3 | 120.3° | 120.0° |
N11 | C13 | C14 | H4 | 120.3° | 120.0° |
N11 | C13 | C14 | N08 | 60.2° | 53.8° |
C13 | N11 | C10 | H1 | 65.4° | 177.0° |
C13 | N11 | C10 | H2 | 175.1° | 56.9° |
N11 | C13 | H3 | H4 | 119.2° | 120.1° |
C13 | N11 | C12 | H13 | 60.2° | 64.4° |
C13 | N11 | C12 | H14 | 179.7° | 55.7° |
C13 | N11 | C12 | H15 | 59.7° | 175.7° |
N11 | C13 | C14 | H16 | 60.0° | 65.9° |
N11 | C13 | C14 | H17 | 179.5° | 173.6° |
C10 | C09 | N08 | H11 | 120.3° | 119.7° |
C10 | C09 | N08 | H12 | 120.4° | 119.7° |
C10 | C09 | N08 | C14 | 61.4° | 51.2° |
C10 | C09 | N08 | S07 | 158.2° | 128.8° |
C09 | C10 | H1 | H2 | 119.4° | 120.0° |
C10 | C09 | H11 | H12 | 118.9° | 120.5° |
C13 | C14 | N08 | C09 | 60.7° | 51.2° |
C13 | C14 | N08 | H16 | 120.3° | 119.7° |
C13 | C14 | N08 | H17 | 120.3° | 119.7° |
C13 | C14 | N08 | S07 | 158.9° | 128.9° |
C14 | C13 | H3 | H4 | 119.2° | 120.0° |
C13 | C14 | H16 | H17 | 119.1° | 120.4° |
C09 | N08 | C14 | S07 | 140.5° | 180.0° |
C09 | N08 | S07 | O16 | 40.5° | 156.5° |
C09 | N08 | S07 | O15 | 169.1° | 23.5° |
C09 | N08 | S07 | C06 | 75.8° | 90.0° |
N08 | C09 | C10 | H1 | 59.4° | 173.8° |
N08 | C09 | C10 | H2 | 179.0° | 66.2° |
N08 | C09 | H11 | H12 | 118.9° | 120.5° |
C09 | N08 | C14 | H16 | 59.6° | 68.5° |
C09 | N08 | C14 | H17 | 179.1° | 170.9° |
C14 | N08 | S07 | O16 | 174.3° | 23.6° |
C14 | N08 | S07 | O15 | 57.1° | 156.5° |
C14 | N08 | S07 | C06 | 58.0° | 90.0° |
N08 | C14 | C13 | H3 | 179.5° | 66.2° |
N08 | C14 | C13 | H4 | 60.0° | 173.8° |
C14 | N08 | C09 | H11 | 178.3° | 170.9° |
C14 | N08 | C09 | H12 | 59.0° | 68.5° |
N08 | C14 | H16 | H17 | 119.2° | 120.6° |
N08 | S07 | O16 | O15 | 121.5° | 122.9° |
N08 | S07 | O16 | C06 | 116.4° | 114.1° |
N08 | S07 | O15 | C06 | 114.5° | 114.1° |
N08 | S07 | C06 | C05 | 79.2° | 90.0° |
N08 | S07 | C06 | C17 | 97.8° | 90.0° |
S07 | N08 | C09 | H11 | 37.9° | 9.1° |
S07 | N08 | C09 | H12 | 81.4° | 111.4° |
S07 | N08 | C14 | H16 | 80.9° | 111.5° |
S07 | N08 | C14 | H17 | 38.6° | 9.2° |
O16 | S07 | O15 | C06 | 121.6° | 122.9° |
O16 | S07 | C06 | C05 | 39.2° | 23.6° |
O16 | S07 | C06 | C17 | 143.8° | 156.4° |
O15 | S07 | C06 | C05 | 167.3° | 156.5° |
O15 | S07 | C06 | C17 | 15.6° | 23.5° |
S07 | C06 | C05 | C17 | 177.3° | 180.0° |
S07 | C06 | C05 | C04 | 178.7° | 179.5° |
S07 | C06 | C17 | C18 | 178.8° | 180.0° |
S07 | C06 | C17 | H5 | 1.2° | 0.3° |
S07 | C06 | C05 | H10 | 1.3° | 0.2° |
C06 | C05 | C04 | H10 | 180.0° | 179.3° |
C05 | C06 | C17 | C18 | 1.5° | 0.0° |
C06 | C05 | C04 | C03 | 0.2° | 0.7° |
C05 | C06 | C17 | H5 | 178.5° | 179.8° |
C06 | C05 | C04 | H9 | 179.8° | 179.8° |
C17 | C06 | C05 | C04 | 1.4° | 0.5° |
C06 | C17 | C18 | H5 | 180.0° | 179.8° |
C06 | C17 | C18 | C03 | 0.5° | 0.3° |
C17 | C06 | C05 | H10 | 178.6° | 179.8° |
C06 | C17 | C18 | H18 | 179.5° | 179.8° |
C05 | C04 | C03 | H9 | 180.0° | 179.5° |
C05 | C04 | C03 | C18 | 0.9° | 0.4° |
C05 | C04 | C03 | C02 | 180.0° | 179.5° |
C17 | C18 | C03 | C04 | 0.7° | 0.1° |
C17 | C18 | C03 | H18 | 180.0° | 179.9° |
C17 | C18 | C03 | C02 | 179.8° | 180.0° |
C04 | C03 | C18 | C02 | 179.1° | 180.0° |
C04 | C03 | C02 | H6 | 13.7° | 180.0° |
C03 | C04 | C05 | H10 | 179.8° | 180.0° |
C04 | C03 | C18 | H18 | 179.3° | 180.0° |
C04 | C03 | C02 | O1 | 166.3° | 0.0° |
C03 | C18 | C17 | H5 | 179.5° | 180.0° |
C18 | C03 | C02 | H6 | 165.3° | 0.0° |
C18 | C03 | C04 | H9 | 179.1° | 180.0° |
C18 | C03 | C02 | O1 | 14.7° | 180.0° |
C03 | C02 | H6 | O1 | 180.0° | 180.0° |
C02 | C03 | C04 | H9 | 0.0° | 0.0° |
C02 | C03 | C18 | H18 | 0.2° | 0.0° |
H1 | C10 | C09 | H11 | 60.9° | 66.6° |
H1 | C10 | C09 | H12 | 179.8° | 54.0° |
H2 | C10 | C09 | H11 | 58.7° | 53.5° |
H2 | C10 | C09 | H12 | 60.6° | 174.1° |
H3 | C13 | C14 | H16 | 60.2° | 174.1° |
H3 | C13 | C14 | H17 | 59.2° | 53.6° |
H4 | C13 | C14 | H16 | 179.7° | 54.1° |
H4 | C13 | C14 | H17 | 60.2° | 66.4° |
H5 | C17 | C18 | H18 | 0.6° | 0.0° |
H9 | C04 | C05 | H10 | 0.2° | 0.5° |
H13 | C12 | H14 | H15 | 120.0° | 120.0° |