UVT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C15 | C12 | sing | 1.47Å | 1.48Å | |
C12 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
C11 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.45Å | Aromatic |
C10 | C09 | doub | 1.38Å | 1.42Å | Aromatic |
C03 | C02 | sing | 1.54Å | 1.55Å | |
C03 | C04 | sing | 1.55Å | 1.30Å | |
C14 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
C09 | S07 | sing | 1.76Å | 1.81Å | |
C02 | C01 | sing | 1.53Å | 1.46Å | |
C02 | N06 | sing | 1.47Å | 1.57Å | |
C04 | C05 | sing | 1.55Å | 1.64Å | |
N06 | C05 | sing | 1.47Å | 1.32Å | |
N06 | S07 | sing | 1.66Å | 1.69Å | |
S07 | O16 | doub | 1.42Å | 1.48Å | |
S07 | O08 | doub | 1.42Å | 1.48Å | |
C15 | O1 | doub | 1.21Å | 1.42Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C02 | H4 | sing | 1.09Å | 1.10Å | |
C03 | H5 | sing | 1.09Å | 1.10Å | |
C03 | H6 | sing | 1.09Å | 1.10Å | |
C04 | H7 | sing | 1.09Å | 1.10Å | |
C04 | H8 | sing | 1.09Å | 1.10Å | |
C05 | H9 | sing | 1.09Å | 1.10Å | |
C05 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.08Å | 1.08Å | |
C11 | H12 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C15 | C12 | C11 | 122.1° | 120.1° |
C15 | C12 | C13 | 115.6° | 120.2° |
C12 | C15 | O1 | 115.4° | 120.0° |
C12 | C15 | H15 | 122.3° | 120.0° |
C11 | C12 | C13 | 122.3° | 119.7° |
C12 | C11 | C10 | 119.4° | 119.8° |
C12 | C11 | H12 | 120.3° | 120.1° |
C12 | C13 | C14 | 118.7° | 119.8° |
C12 | C13 | H13 | 120.7° | 120.1° |
C11 | C10 | C09 | 117.9° | 120.1° |
C11 | C10 | H11 | 121.0° | 119.9° |
C10 | C11 | H12 | 120.3° | 120.0° |
C13 | C14 | C09 | 119.0° | 120.2° |
C14 | C13 | H13 | 120.7° | 120.1° |
C13 | C14 | H14 | 120.5° | 119.9° |
C10 | C09 | C14 | 122.7° | 120.4° |
C10 | C09 | S07 | 120.9° | 119.8° |
C09 | C10 | H11 | 121.1° | 119.9° |
C02 | C03 | C04 | 105.6° | 102.9° |
C03 | C02 | C01 | 112.7° | 109.9° |
C03 | C02 | N06 | 104.0° | 107.3° |
C03 | C02 | H4 | 108.7° | 110.0° |
C02 | C03 | H5 | 110.5° | 110.7° |
C02 | C03 | H6 | 110.4° | 110.7° |
C03 | C04 | C05 | 107.9° | 101.6° |
C04 | C03 | H5 | 110.4° | 110.7° |
C04 | C03 | H6 | 110.4° | 110.7° |
C03 | C04 | H7 | 109.9° | 111.0° |
C03 | C04 | H8 | 109.8° | 111.0° |
C14 | C09 | S07 | 116.4° | 119.8° |
C09 | C14 | H14 | 120.5° | 120.0° |
C09 | S07 | N06 | 99.9° | 107.3° |
C09 | S07 | O16 | 109.5° | 106.4° |
C09 | S07 | O08 | 108.4° | 106.4° |
C01 | C02 | N06 | 112.9° | 109.9° |
C02 | C01 | H1 | 109.5° | 109.4° |
C02 | C01 | H2 | 109.5° | 109.5° |
C02 | C01 | H3 | 109.5° | 109.4° |
C01 | C02 | H4 | 109.9° | 109.9° |
C02 | N06 | C05 | 108.2° | 108.7° |
C02 | N06 | S07 | 124.5° | 125.7° |
N06 | C02 | H4 | 108.5° | 109.9° |
C04 | C05 | N06 | 106.6° | 104.8° |
C05 | C04 | H7 | 109.9° | 111.0° |
C05 | C04 | H8 | 109.9° | 111.0° |
C04 | C05 | H9 | 110.2° | 110.4° |
C04 | C05 | H10 | 110.2° | 110.4° |
C05 | N06 | S07 | 124.5° | 125.7° |
N06 | C05 | H9 | 110.2° | 110.4° |
N06 | C05 | H10 | 110.2° | 110.4° |
N06 | S07 | O16 | 117.0° | 106.4° |
N06 | S07 | O08 | 117.1° | 106.4° |
O16 | S07 | O08 | 104.5° | 123.1° |
O1 | C15 | H15 | 122.3° | 120.0° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.4° | 109.5° |
H2 | C01 | H3 | 109.5° | 109.5° |
H5 | C03 | H6 | 109.5° | 110.8° |
H7 | C04 | H8 | 109.5° | 110.9° |
H9 | C05 | H10 | 109.4° | 110.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C15 | C12 | C11 | C13 | 179.0° | 180.0° |
C15 | C12 | C11 | C10 | 179.3° | 180.0° |
C15 | C12 | C13 | C14 | 179.6° | 179.8° |
C12 | C15 | O1 | H15 | 180.0° | 179.9° |
C15 | C12 | C11 | H12 | 0.7° | 0.1° |
C15 | C12 | C13 | H13 | 0.5° | 0.0° |
C12 | C11 | C10 | H12 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 0.5° | 0.2° |
C12 | C11 | C10 | C09 | 0.5° | 0.0° |
C11 | C12 | C15 | O1 | 6.5° | 180.0° |
C12 | C11 | C10 | H11 | 179.5° | 180.0° |
C11 | C12 | C13 | H13 | 179.5° | 180.0° |
C11 | C12 | C15 | H15 | 173.5° | 0.1° |
C13 | C12 | C11 | C10 | 0.3° | 0.0° |
C12 | C13 | C14 | H13 | 180.0° | 179.8° |
C12 | C13 | C14 | C09 | 0.9° | 0.5° |
C13 | C12 | C15 | O1 | 174.5° | 0.0° |
C13 | C12 | C11 | H12 | 179.7° | 180.0° |
C12 | C13 | C14 | H14 | 179.1° | 180.0° |
C13 | C12 | C15 | H15 | 5.5° | 180.0° |
C11 | C10 | C09 | H11 | 180.0° | 180.0° |
C11 | C10 | C09 | C14 | 1.0° | 0.3° |
C11 | C10 | C09 | S07 | 179.6° | 180.0° |
C13 | C14 | C09 | C10 | 1.2° | 0.5° |
C13 | C14 | C09 | H14 | 180.0° | 179.5° |
C13 | C14 | C09 | S07 | 179.8° | 179.7° |
C10 | C09 | C14 | S07 | 178.6° | 179.7° |
C10 | C09 | S07 | N06 | 89.3° | 90.0° |
C10 | C09 | S07 | O16 | 34.1° | 23.6° |
C10 | C09 | S07 | O08 | 147.6° | 156.4° |
C09 | C10 | C11 | H12 | 179.5° | 179.9° |
C10 | C09 | C14 | H14 | 178.8° | 180.0° |
C02 | C03 | C04 | H5 | 119.4° | 118.4° |
C02 | C03 | C04 | H6 | 119.4° | 118.4° |
C03 | C02 | C01 | N06 | 117.4° | 117.8° |
C03 | C02 | C01 | H4 | 121.4° | 121.2° |
C03 | C02 | N06 | H4 | 115.6° | 119.6° |
C02 | C03 | C04 | C05 | 27.9° | 35.5° |
C03 | C02 | N06 | C05 | 11.2° | 1.1° |
C03 | C02 | N06 | S07 | 150.3° | 178.9° |
C03 | C02 | C01 | H1 | 180.0° | 57.8° |
C03 | C02 | C01 | H2 | 60.0° | 62.2° |
C03 | C02 | C01 | H3 | 60.0° | 177.8° |
C02 | C03 | H5 | H6 | 121.8° | 123.2° |
C02 | C03 | C04 | H7 | 147.6° | 153.6° |
C02 | C03 | C04 | H8 | 91.9° | 82.6° |
C04 | C03 | C02 | C01 | 97.3° | 97.2° |
C04 | C03 | C02 | N06 | 25.3° | 22.2° |
C03 | C04 | C05 | H7 | 119.8° | 118.1° |
C03 | C04 | C05 | H8 | 119.7° | 118.0° |
C03 | C04 | C05 | N06 | 21.8° | 37.0° |
C04 | C03 | C02 | H4 | 140.7° | 141.7° |
C04 | C03 | H5 | H6 | 121.8° | 123.2° |
C03 | C04 | H7 | H8 | 120.7° | 123.9° |
C03 | C04 | C05 | H9 | 97.8° | 81.8° |
C03 | C04 | C05 | H10 | 141.3° | 156.0° |
C14 | C09 | S07 | N06 | 89.4° | 90.3° |
C14 | C09 | S07 | O16 | 147.2° | 156.2° |
C14 | C09 | S07 | O08 | 33.8° | 23.3° |
C14 | C09 | C10 | H11 | 179.0° | 179.8° |
C09 | C14 | C13 | H13 | 179.1° | 179.7° |
C09 | S07 | N06 | C02 | 77.4° | 90.0° |
C09 | S07 | N06 | C05 | 81.2° | 90.0° |
C09 | S07 | N06 | O16 | 118.0° | 113.5° |
C09 | S07 | N06 | O08 | 116.8° | 113.5° |
C09 | S07 | O16 | O08 | 116.0° | 122.9° |
S07 | C09 | C10 | H11 | 0.4° | 0.0° |
S07 | C09 | C14 | H14 | 0.2° | 0.2° |
C01 | C02 | N06 | H4 | 122.0° | 121.0° |
C01 | C02 | N06 | C05 | 111.3° | 120.5° |
C01 | C02 | N06 | S07 | 87.2° | 59.5° |
C02 | C01 | H1 | H2 | 120.0° | 120.0° |
C02 | C01 | H1 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
C01 | C02 | C03 | H5 | 143.4° | 144.4° |
C01 | C02 | C03 | H6 | 22.1° | 21.1° |
C02 | N06 | C05 | C04 | 4.2° | 24.2° |
C02 | N06 | C05 | S07 | 161.5° | 180.0° |
C02 | N06 | S07 | O16 | 40.6° | 156.5° |
C02 | N06 | S07 | O08 | 165.8° | 23.6° |
N06 | C02 | C01 | H1 | 62.6° | 60.0° |
N06 | C02 | C01 | H2 | 57.4° | 180.0° |
N06 | C02 | C01 | H3 | 177.4° | 60.0° |
N06 | C02 | C03 | H5 | 94.1° | 96.2° |
N06 | C02 | C03 | H6 | 144.7° | 140.5° |
C02 | N06 | C05 | H9 | 115.4° | 94.7° |
C02 | N06 | C05 | H10 | 123.8° | 143.0° |
C04 | C05 | N06 | H9 | 119.6° | 118.9° |
C04 | C05 | N06 | H10 | 119.6° | 118.9° |
C04 | C05 | N06 | S07 | 165.7° | 155.9° |
C05 | C04 | C03 | H5 | 91.5° | 82.9° |
C05 | C04 | C03 | H6 | 147.3° | 153.9° |
C05 | C04 | H7 | H8 | 120.7° | 123.9° |
C04 | C05 | H9 | H10 | 121.3° | 122.2° |
C05 | N06 | S07 | O16 | 160.9° | 23.6° |
C05 | N06 | S07 | O08 | 35.6° | 156.5° |
C05 | N06 | C02 | H4 | 126.7° | 118.5° |
N06 | C05 | C04 | H7 | 141.5° | 155.1° |
N06 | C05 | C04 | H8 | 97.9° | 81.0° |
N06 | C05 | H9 | H10 | 121.3° | 122.3° |
N06 | S07 | O16 | O08 | 131.4° | 123.0° |
S07 | N06 | C02 | H4 | 34.8° | 61.5° |
S07 | N06 | C05 | H9 | 46.2° | 85.2° |
S07 | N06 | C05 | H10 | 74.7° | 37.0° |
H1 | C01 | H2 | H3 | 120.0° | 120.1° |
H1 | C01 | C02 | H4 | 58.6° | 179.0° |
H2 | C01 | C02 | H4 | 178.6° | 59.0° |
H3 | C01 | C02 | H4 | 61.4° | 61.0° |
H4 | C02 | C03 | H5 | 21.3° | 23.3° |
H4 | C02 | C03 | H6 | 99.9° | 100.0° |
H5 | C03 | C04 | H7 | 28.2° | 35.2° |
H5 | C03 | C04 | H8 | 148.7° | 159.1° |
H6 | C03 | C04 | H7 | 93.0° | 88.1° |
H6 | C03 | C04 | H8 | 27.5° | 35.8° |
H7 | C04 | C05 | H9 | 22.0° | 36.2° |
H7 | C04 | C05 | H10 | 98.9° | 86.0° |
H8 | C04 | C05 | H9 | 142.5° | 160.1° |
H8 | C04 | C05 | H10 | 21.6° | 37.9° |
H11 | C10 | C11 | H12 | 0.5° | 0.0° |
H13 | C13 | C14 | H14 | 0.9° | 0.2° |