UVN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.47Å | 1.50Å | |
C02 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
C02 | C03 | sing | 1.40Å | 1.38Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C03 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
C16 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
C05 | S06 | sing | 1.76Å | 1.79Å | |
O07 | S06 | doub | 1.42Å | 1.48Å | |
S06 | O15 | doub | 1.42Å | 1.46Å | |
S06 | N08 | sing | 1.66Å | 1.67Å | |
C13 | N08 | sing | 1.47Å | 1.41Å | |
C13 | C12 | sing | 1.50Å | 1.57Å | |
N08 | C09 | sing | 1.47Å | 1.44Å | |
C09 | C10 | sing | 1.53Å | 1.49Å | |
C12 | O14 | doub | 1.21Å | 1.18Å | |
C12 | N11 | sing | 1.33Å | 1.48Å | |
C10 | N11 | sing | 1.46Å | 1.47Å | |
C01 | H1 | sing | 1.08Å | 1.08Å | |
C03 | H4 | sing | 1.08Å | 1.08Å | |
C04 | H5 | sing | 1.08Å | 1.08Å | |
C09 | H6 | sing | 1.09Å | 1.10Å | |
C09 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C16 | H12 | sing | 1.08Å | 1.08Å | |
C17 | H13 | sing | 1.08Å | 1.08Å | |
N11 | H14 | sing | 0.97Å | 1.00Å | |
C01 | O1 | doub | 1.21Å | 1.42Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C17 | 123.8° | 120.2° |
C01 | C02 | C03 | 113.7° | 120.2° |
C02 | C01 | H1 | 122.6° | 120.0° |
C02 | C01 | O1 | 114.9° | 120.0° |
C17 | C02 | C03 | 122.5° | 119.7° |
C02 | C17 | C16 | 117.0° | 119.8° |
C02 | C17 | H13 | 121.5° | 120.1° |
C02 | C03 | C04 | 120.3° | 119.8° |
C02 | C03 | H4 | 119.8° | 120.0° |
C17 | C16 | C05 | 119.7° | 120.1° |
C17 | C16 | H12 | 120.1° | 119.9° |
C16 | C17 | H13 | 121.5° | 120.1° |
C03 | C04 | C05 | 117.5° | 120.1° |
C04 | C03 | H4 | 119.9° | 120.1° |
C03 | C04 | H5 | 121.2° | 119.9° |
C16 | C05 | C04 | 122.9° | 120.4° |
C16 | C05 | S06 | 121.8° | 119.8° |
C05 | C16 | H12 | 120.2° | 119.9° |
C04 | C05 | S06 | 115.3° | 119.8° |
C05 | C04 | H5 | 121.2° | 119.9° |
C05 | S06 | O07 | 105.4° | 106.4° |
C05 | S06 | O15 | 109.1° | 106.4° |
C05 | S06 | N08 | 106.1° | 107.2° |
O07 | S06 | O15 | 114.4° | 123.2° |
O07 | S06 | N08 | 105.7° | 106.4° |
O15 | S06 | N08 | 115.4° | 106.4° |
S06 | N08 | C13 | 114.7° | 121.3° |
S06 | N08 | C09 | 120.2° | 121.4° |
N08 | C13 | C12 | 113.6° | 108.9° |
C13 | N08 | C09 | 113.9° | 117.3° |
N08 | C13 | H10 | 108.4° | 109.6° |
N08 | C13 | H11 | 108.4° | 109.6° |
C13 | C12 | O14 | 119.0° | 118.5° |
C13 | C12 | N11 | 119.2° | 123.0° |
C12 | C13 | H10 | 108.4° | 109.5° |
C12 | C13 | H11 | 108.4° | 109.6° |
N08 | C09 | C10 | 109.7° | 108.2° |
N08 | C09 | H6 | 109.4° | 109.7° |
N08 | C09 | H7 | 109.4° | 109.7° |
C09 | C10 | N11 | 113.2° | 110.8° |
C10 | C09 | H6 | 109.4° | 109.7° |
C10 | C09 | H7 | 109.4° | 109.7° |
C09 | C10 | H8 | 108.6° | 109.2° |
C09 | C10 | H9 | 108.5° | 109.2° |
O14 | C12 | N11 | 121.8° | 118.5° |
C12 | N11 | C10 | 117.4° | 124.6° |
C12 | N11 | H14 | 121.3° | 117.7° |
N11 | C10 | H8 | 108.5° | 109.2° |
N11 | C10 | H9 | 108.6° | 109.2° |
C10 | N11 | H14 | 121.3° | 117.7° |
H1 | C01 | O1 | 122.6° | 120.0° |
H6 | C09 | H7 | 109.5° | 109.7° |
H8 | C10 | H9 | 109.5° | 109.2° |
H10 | C13 | H11 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C17 | C03 | 178.0° | 179.7° |
C01 | C02 | C17 | C16 | 179.2° | 179.7° |
C01 | C02 | C03 | C04 | 179.6° | 180.0° |
C02 | C01 | H1 | O1 | 180.0° | 179.7° |
C01 | C02 | C03 | H4 | 0.4° | 0.1° |
C01 | C02 | C17 | H13 | 0.9° | 0.0° |
C02 | C17 | C16 | H13 | 180.0° | 179.7° |
C17 | C02 | C03 | C04 | 2.2° | 0.3° |
C02 | C17 | C16 | C05 | 0.1° | 0.5° |
C17 | C02 | C01 | H1 | 170.4° | 180.0° |
C17 | C02 | C03 | H4 | 177.8° | 179.7° |
C02 | C17 | C16 | H12 | 179.9° | 179.6° |
C17 | C02 | C01 | O1 | 9.6° | 0.3° |
C03 | C02 | C17 | C16 | 1.2° | 0.6° |
C02 | C03 | C04 | H4 | 180.0° | 179.9° |
C02 | C03 | C04 | C05 | 2.0° | 0.0° |
C03 | C02 | C01 | H1 | 7.7° | 0.3° |
C02 | C03 | C04 | H5 | 177.9° | 180.0° |
C03 | C02 | C17 | H13 | 178.8° | 179.7° |
C03 | C02 | C01 | O1 | 172.3° | 180.0° |
C17 | C16 | C05 | H12 | 180.0° | 179.8° |
C17 | C16 | C05 | C04 | 0.0° | 0.2° |
C17 | C16 | C05 | S06 | 179.0° | 179.7° |
C03 | C04 | C05 | C16 | 1.0° | 0.0° |
C03 | C04 | C05 | H5 | 180.0° | 180.0° |
C03 | C04 | C05 | S06 | 178.1° | 180.0° |
C16 | C05 | C04 | S06 | 179.1° | 180.0° |
C16 | C05 | S06 | O07 | 11.2° | 23.6° |
C16 | C05 | S06 | O15 | 134.5° | 156.5° |
C16 | C05 | S06 | N08 | 100.6° | 90.0° |
C16 | C05 | C04 | H5 | 179.0° | 180.0° |
C05 | C16 | C17 | H13 | 179.9° | 179.7° |
C04 | C05 | S06 | O07 | 169.7° | 156.5° |
C04 | C05 | S06 | O15 | 46.4° | 23.5° |
C04 | C05 | S06 | N08 | 78.5° | 90.0° |
C05 | C04 | C03 | H4 | 178.0° | 179.9° |
C04 | C05 | C16 | H12 | 180.0° | 179.9° |
C05 | S06 | O07 | O15 | 119.8° | 122.9° |
C05 | S06 | O07 | N08 | 112.1° | 114.1° |
C05 | S06 | O15 | N08 | 119.3° | 114.1° |
C05 | S06 | N08 | C13 | 59.0° | 90.0° |
C05 | S06 | N08 | C09 | 82.5° | 90.0° |
S06 | C05 | C04 | H5 | 1.9° | 0.0° |
S06 | C05 | C16 | H12 | 1.0° | 0.1° |
O07 | S06 | O15 | N08 | 123.0° | 123.0° |
O07 | S06 | N08 | C13 | 52.6° | 23.5° |
O07 | S06 | N08 | C09 | 165.9° | 156.5° |
O15 | S06 | N08 | C13 | 179.9° | 156.5° |
O15 | S06 | N08 | C09 | 38.4° | 23.5° |
S06 | N08 | C13 | C09 | 143.9° | 180.0° |
S06 | N08 | C13 | C12 | 174.9° | 137.3° |
S06 | N08 | C09 | C10 | 151.3° | 118.5° |
S06 | N08 | C09 | H6 | 88.7° | 1.2° |
S06 | N08 | C09 | H7 | 31.3° | 121.8° |
S06 | N08 | C13 | H10 | 54.3° | 102.9° |
S06 | N08 | C13 | H11 | 64.5° | 17.4° |
N08 | C13 | C12 | H10 | 120.6° | 119.9° |
N08 | C13 | C12 | H11 | 120.6° | 119.9° |
C13 | N08 | C09 | C10 | 66.9° | 61.5° |
N08 | C13 | C12 | O14 | 172.4° | 167.2° |
N08 | C13 | C12 | N11 | 8.2° | 12.7° |
C13 | N08 | C09 | H6 | 53.1° | 178.8° |
C13 | N08 | C09 | H7 | 173.1° | 58.2° |
N08 | C13 | H10 | H11 | 118.1° | 120.3° |
C12 | C13 | N08 | C09 | 41.1° | 42.7° |
C13 | C12 | O14 | N11 | 179.3° | 179.9° |
C13 | C12 | N11 | C10 | 0.8° | 4.3° |
C12 | C13 | H10 | H11 | 118.1° | 120.2° |
C13 | C12 | N11 | H14 | 179.2° | 175.7° |
N08 | C09 | C10 | H6 | 120.0° | 119.7° |
N08 | C09 | C10 | H7 | 120.0° | 119.7° |
N08 | C09 | C10 | N11 | 56.8° | 46.7° |
N08 | C09 | H6 | H7 | 119.9° | 120.7° |
N08 | C09 | C10 | H8 | 177.3° | 167.1° |
N08 | C09 | C10 | H9 | 63.8° | 73.6° |
C09 | N08 | C13 | H10 | 161.7° | 77.1° |
C09 | N08 | C13 | H11 | 79.5° | 162.6° |
C09 | C10 | N11 | C12 | 24.7° | 21.9° |
C09 | C10 | N11 | H8 | 120.6° | 120.4° |
C09 | C10 | N11 | H9 | 120.6° | 120.3° |
C10 | C09 | H6 | H7 | 119.9° | 120.6° |
C09 | C10 | H8 | H9 | 118.3° | 119.4° |
C09 | C10 | N11 | H14 | 155.3° | 158.1° |
O14 | C12 | N11 | C10 | 179.9° | 175.6° |
O14 | C12 | C13 | H10 | 51.9° | 72.9° |
O14 | C12 | C13 | H11 | 66.9° | 47.4° |
O14 | C12 | N11 | H14 | 0.1° | 4.4° |
C12 | N11 | C10 | H14 | 180.0° | 180.0° |
C12 | N11 | C10 | H8 | 145.2° | 142.2° |
C12 | N11 | C10 | H9 | 95.9° | 98.4° |
N11 | C12 | C13 | H10 | 128.8° | 107.2° |
N11 | C12 | C13 | H11 | 112.4° | 132.6° |
N11 | C10 | C09 | H6 | 63.2° | 166.4° |
N11 | C10 | C09 | H7 | 176.8° | 73.0° |
N11 | C10 | H8 | H9 | 118.3° | 119.4° |
H4 | C03 | C04 | H5 | 2.0° | 0.0° |
H6 | C09 | C10 | H8 | 57.3° | 73.3° |
H6 | C09 | C10 | H9 | 176.2° | 46.1° |
H7 | C09 | C10 | H8 | 62.7° | 47.3° |
H7 | C09 | C10 | H9 | 56.2° | 166.7° |
H8 | C10 | N11 | H14 | 34.8° | 37.8° |
H9 | C10 | N11 | H14 | 84.1° | 81.6° |
H12 | C16 | C17 | H13 | 0.1° | 0.1° |