S0L
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C31 | C30 | sing | 1.53Å | 1.49Å | |
C31 | C29 | sing | 1.53Å | 1.52Å | |
C30 | C29 | sing | 1.53Å | 1.50Å | |
C29 | C27 | sing | 1.51Å | 1.51Å | |
N26 | C27 | sing | 1.34Å | 1.37Å | Aromatic |
N26 | C25 | doub | 1.30Å | 1.32Å | Aromatic |
C27 | C28 | doub | 1.35Å | 1.36Å | Aromatic |
C25 | N24 | sing | 1.36Å | 1.38Å | Aromatic |
C28 | N24 | sing | 1.37Å | 1.38Å | Aromatic |
N24 | C19 | sing | 1.40Å | 1.42Å | |
C19 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
C19 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
O14 | C13 | doub | 1.22Å | 1.22Å | |
C16 | C13 | sing | 1.48Å | 1.49Å | |
C16 | N18 | doub | 1.33Å | 1.34Å | Aromatic |
C13 | N01 | sing | 1.35Å | 1.39Å | |
C23 | N18 | sing | 1.32Å | 1.35Å | Aromatic |
N01 | C02 | sing | 1.40Å | 1.41Å | |
C07 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
C07 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
C05 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
C04 | C11 | sing | 1.48Å | 1.46Å | |
C20 | C15 | sing | 1.53Å | 1.52Å | |
C20 | C21 | sing | 1.53Å | 1.50Å | |
C11 | N12 | sing | 1.37Å | 1.38Å | Aromatic |
C11 | N10 | doub | 1.31Å | 1.33Å | Aromatic |
C15 | N12 | sing | 1.47Å | 1.44Å | |
C15 | C21 | sing | 1.53Å | 1.51Å | |
N12 | C08 | sing | 1.36Å | 1.36Å | Aromatic |
N10 | N09 | sing | 1.29Å | 1.37Å | Aromatic |
C08 | N09 | doub | 1.31Å | 1.31Å | Aromatic |
N01 | H1 | sing | 0.97Å | 1.00Å | |
C03 | H2 | sing | 1.08Å | 1.08Å | |
C05 | H3 | sing | 1.08Å | 1.08Å | |
C06 | H4 | sing | 1.08Å | 1.08Å | |
C07 | H5 | sing | 1.08Å | 1.08Å | |
C08 | H6 | sing | 1.08Å | 1.08Å | |
C15 | H7 | sing | 1.09Å | 1.10Å | |
C17 | H8 | sing | 1.08Å | 1.08Å | |
C20 | H9 | sing | 1.09Å | 1.10Å | |
C20 | H10 | sing | 1.09Å | 1.10Å | |
C21 | H11 | sing | 1.09Å | 1.10Å | |
C21 | H12 | sing | 1.09Å | 1.10Å | |
C22 | H13 | sing | 1.08Å | 1.08Å | |
C23 | H14 | sing | 1.08Å | 1.08Å | |
C25 | H15 | sing | 1.08Å | 1.08Å | |
C28 | H16 | sing | 1.08Å | 1.08Å | |
C29 | H17 | sing | 1.09Å | 1.10Å | |
C30 | H18 | sing | 1.09Å | 1.10Å | |
C30 | H19 | sing | 1.09Å | 1.10Å | |
C31 | H20 | sing | 1.09Å | 1.10Å | |
C31 | H21 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C30 | C31 | C29 | 60.1° | 60.0° |
C31 | C30 | C29 | 60.8° | 60.0° |
C31 | C30 | H18 | 119.8° | 117.5° |
C31 | C30 | H19 | 119.9° | 117.6° |
C30 | C31 | H20 | 120.0° | 117.5° |
C30 | C31 | H21 | 120.0° | 117.5° |
C31 | C29 | C30 | 59.1° | 60.0° |
C31 | C29 | C27 | 117.1° | 117.5° |
C31 | C29 | H17 | 116.2° | 117.5° |
C29 | C31 | H20 | 120.0° | 117.5° |
C29 | C31 | H21 | 120.0° | 117.5° |
C30 | C29 | C27 | 119.5° | 117.5° |
C30 | C29 | H17 | 116.5° | 117.5° |
C29 | C30 | H18 | 119.9° | 117.5° |
C29 | C30 | H19 | 119.8° | 117.5° |
C29 | C27 | N26 | 124.6° | 125.9° |
C29 | C27 | C28 | 125.4° | 125.9° |
C27 | C29 | H17 | 116.3° | 115.6° |
C27 | N26 | C25 | 106.4° | 109.4° |
N26 | C27 | C28 | 109.9° | 108.2° |
N26 | C25 | N24 | 111.2° | 108.6° |
N26 | C25 | H15 | 124.4° | 125.7° |
C27 | C28 | N24 | 106.3° | 106.8° |
C27 | C28 | H16 | 126.8° | 126.6° |
C25 | N24 | C28 | 106.2° | 107.0° |
C25 | N24 | C19 | 127.9° | 126.5° |
N24 | C25 | H15 | 124.4° | 125.7° |
C28 | N24 | C19 | 125.8° | 126.5° |
N24 | C28 | H16 | 126.8° | 126.6° |
N24 | C19 | C17 | 117.3° | 120.8° |
N24 | C19 | C22 | 123.7° | 120.8° |
C17 | C19 | C22 | 118.9° | 118.4° |
C19 | C17 | C16 | 119.0° | 119.0° |
C19 | C17 | H8 | 120.5° | 120.4° |
C19 | C22 | C23 | 117.2° | 119.3° |
C19 | C22 | H13 | 121.4° | 120.4° |
C17 | C16 | C13 | 118.5° | 119.7° |
C17 | C16 | N18 | 123.8° | 120.6° |
C16 | C17 | H8 | 120.5° | 120.6° |
C22 | C23 | N18 | 125.1° | 121.0° |
C23 | C22 | H13 | 121.4° | 120.3° |
C22 | C23 | H14 | 117.5° | 119.6° |
O14 | C13 | C16 | 118.1° | 120.0° |
O14 | C13 | N01 | 127.2° | 120.0° |
C13 | C16 | N18 | 117.7° | 119.7° |
C16 | C13 | N01 | 114.7° | 120.0° |
C16 | N18 | C23 | 116.1° | 121.8° |
C13 | N01 | C02 | 126.4° | 120.0° |
C13 | N01 | H1 | 116.8° | 120.0° |
N18 | C23 | H14 | 117.5° | 119.5° |
N01 | C02 | C07 | 127.2° | 120.0° |
N01 | C02 | C03 | 115.2° | 120.0° |
C02 | N01 | H1 | 116.8° | 120.0° |
C02 | C07 | C06 | 120.1° | 120.2° |
C07 | C02 | C03 | 117.6° | 120.0° |
C02 | C07 | H5 | 119.9° | 119.9° |
C07 | C06 | C05 | 121.0° | 120.2° |
C07 | C06 | H4 | 119.5° | 120.0° |
C06 | C07 | H5 | 120.0° | 119.9° |
C02 | C03 | C04 | 123.3° | 119.8° |
C02 | C03 | H2 | 118.3° | 120.1° |
C06 | C05 | C04 | 119.8° | 120.0° |
C06 | C05 | H3 | 120.1° | 120.0° |
C05 | C06 | H4 | 119.5° | 119.8° |
C03 | C04 | C05 | 118.1° | 119.7° |
C03 | C04 | C11 | 122.7° | 120.1° |
C04 | C03 | H2 | 118.4° | 120.1° |
C05 | C04 | C11 | 119.2° | 120.2° |
C04 | C05 | H3 | 120.1° | 119.9° |
C04 | C11 | N12 | 128.5° | 126.5° |
C04 | C11 | N10 | 124.5° | 126.5° |
C15 | C20 | C21 | 60.1° | 59.9° |
C20 | C15 | N12 | 119.8° | 117.5° |
C20 | C15 | C21 | 59.3° | 60.0° |
C20 | C15 | H7 | 114.2° | 117.5° |
C15 | C20 | H9 | 120.0° | 117.5° |
C15 | C20 | H10 | 120.0° | 117.5° |
C20 | C21 | C15 | 60.6° | 60.0° |
C21 | C20 | H9 | 120.0° | 117.5° |
C21 | C20 | H10 | 120.0° | 117.5° |
C20 | C21 | H11 | 119.9° | 117.5° |
C20 | C21 | H12 | 119.9° | 117.5° |
N12 | C11 | N10 | 106.9° | 107.0° |
C11 | N12 | C15 | 130.2° | 127.1° |
C11 | N12 | C08 | 107.1° | 105.8° |
C11 | N10 | N09 | 109.1° | 109.7° |
N12 | C15 | C21 | 121.8° | 117.5° |
C15 | N12 | C08 | 122.7° | 127.1° |
N12 | C15 | H7 | 115.6° | 115.5° |
C21 | C15 | H7 | 114.4° | 117.5° |
C15 | C21 | H11 | 119.9° | 117.5° |
C15 | C21 | H12 | 119.9° | 117.5° |
N12 | C08 | N09 | 109.7° | 107.5° |
N12 | C08 | H6 | 125.2° | 126.3° |
N10 | N09 | C08 | 107.2° | 110.1° |
N09 | C08 | H6 | 125.1° | 126.3° |
H9 | C20 | H10 | 109.5° | 115.6° |
H11 | C21 | H12 | 109.5° | 115.6° |
H18 | C30 | H19 | 109.5° | 115.6° |
H20 | C31 | H21 | 109.5° | 115.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C30 | C31 | C29 | H20 | 109.5° | 107.5° |
C30 | C31 | C29 | H21 | 109.5° | 107.5° |
C31 | C30 | C29 | H18 | 109.7° | 107.5° |
C31 | C30 | C29 | H19 | 109.7° | 107.5° |
C30 | C31 | C29 | C27 | 109.8° | 107.5° |
C30 | C31 | C29 | H17 | 106.5° | 107.5° |
C31 | C30 | H18 | H19 | 144.3° | 145.8° |
C30 | C31 | H20 | H21 | 144.7° | 145.7° |
C31 | C29 | C27 | H17 | 143.7° | 145.7° |
C31 | C29 | C27 | N26 | 33.4° | 163.8° |
C31 | C29 | C27 | C28 | 144.5° | 16.0° |
C29 | C31 | H20 | H21 | 144.7° | 145.7° |
C30 | C29 | C27 | H17 | 148.3° | 145.7° |
C30 | C29 | C27 | N26 | 34.6° | 95.1° |
C30 | C29 | C27 | C28 | 147.4° | 84.6° |
C29 | C30 | H18 | H19 | 144.3° | 145.7° |
C29 | C27 | N26 | C28 | 178.2° | 179.8° |
C29 | C27 | N26 | C25 | 178.5° | 180.0° |
C29 | C27 | C28 | N24 | 179.0° | 179.8° |
C29 | C27 | C28 | H16 | 1.0° | 0.2° |
C27 | C29 | C30 | H18 | 4.0° | 145.0° |
C27 | C29 | C30 | H19 | 144.6° | 0.1° |
C27 | C29 | C31 | H20 | 140.7° | 0.0° |
C27 | C29 | C31 | H21 | 0.3° | 145.0° |
C27 | N26 | C25 | N24 | 0.4° | 0.0° |
N26 | C27 | C28 | N24 | 0.8° | 0.4° |
C27 | N26 | C25 | H15 | 179.6° | 180.0° |
N26 | C27 | C28 | H16 | 179.2° | 180.0° |
N26 | C27 | C29 | H17 | 177.1° | 50.6° |
C25 | N26 | C27 | C28 | 0.3° | 0.3° |
N26 | C25 | N24 | H15 | 180.0° | 180.0° |
N26 | C25 | N24 | C28 | 0.9° | 0.2° |
N26 | C25 | N24 | C19 | 177.4° | 180.0° |
C27 | C28 | N24 | C25 | 1.0° | 0.4° |
C27 | C28 | N24 | H16 | 180.0° | 179.6° |
C27 | C28 | N24 | C19 | 177.6° | 179.9° |
C28 | C27 | C29 | H17 | 0.8° | 129.7° |
C25 | N24 | C28 | C19 | 176.6° | 179.7° |
C25 | N24 | C19 | C17 | 40.3° | 0.1° |
C25 | N24 | C19 | C22 | 143.7° | 180.0° |
C25 | N24 | C28 | H16 | 179.0° | 180.0° |
C28 | N24 | C19 | C17 | 135.5° | 179.7° |
C28 | N24 | C19 | C22 | 40.5° | 0.3° |
C28 | N24 | C25 | H15 | 179.1° | 179.8° |
N24 | C19 | C17 | C22 | 176.2° | 179.9° |
N24 | C19 | C17 | C16 | 178.2° | 180.0° |
N24 | C19 | C22 | C23 | 177.8° | 179.8° |
N24 | C19 | C17 | H8 | 1.8° | 0.1° |
N24 | C19 | C22 | H13 | 2.2° | 0.0° |
C19 | N24 | C25 | H15 | 2.6° | 0.0° |
C19 | N24 | C28 | H16 | 2.4° | 0.3° |
C19 | C17 | C16 | H8 | 180.0° | 179.9° |
C17 | C19 | C22 | C23 | 1.8° | 0.3° |
C19 | C17 | C16 | C13 | 179.7° | 179.9° |
C19 | C17 | C16 | N18 | 1.5° | 0.2° |
C17 | C19 | C22 | H13 | 178.1° | 179.9° |
C22 | C19 | C17 | C16 | 2.0° | 0.0° |
C19 | C22 | C23 | H13 | 180.0° | 179.8° |
C19 | C22 | C23 | N18 | 1.2° | 0.2° |
C22 | C19 | C17 | H8 | 178.0° | 180.0° |
C19 | C22 | C23 | H14 | 178.8° | 179.9° |
C17 | C16 | C13 | O14 | 5.2° | 0.3° |
C17 | C16 | C13 | N18 | 178.9° | 179.7° |
C17 | C16 | C13 | N01 | 175.7° | 179.8° |
C17 | C16 | N18 | C23 | 0.8° | 0.3° |
C22 | C23 | N18 | C16 | 0.7° | 0.1° |
C22 | C23 | N18 | H14 | 180.0° | 179.9° |
O14 | C13 | C16 | N01 | 179.1° | 179.9° |
O14 | C13 | C16 | N18 | 173.7° | 180.0° |
O14 | C13 | N01 | C02 | 0.2° | 4.0° |
O14 | C13 | N01 | H1 | 179.8° | 175.8° |
C13 | C16 | N18 | C23 | 179.6° | 180.0° |
C16 | C13 | N01 | C02 | 178.8° | 176.0° |
C16 | C13 | N01 | H1 | 1.2° | 4.3° |
C13 | C16 | C17 | H8 | 0.3° | 0.0° |
N18 | C16 | C13 | N01 | 5.4° | 0.1° |
N18 | C16 | C17 | H8 | 178.5° | 179.7° |
C16 | N18 | C23 | H14 | 179.3° | 179.8° |
C13 | N01 | C02 | H1 | 180.0° | 179.8° |
C13 | N01 | C02 | C07 | 7.0° | 144.5° |
C13 | N01 | C02 | C03 | 172.9° | 35.3° |
N18 | C23 | C22 | H13 | 178.7° | 180.0° |
N01 | C02 | C07 | C03 | 179.8° | 179.8° |
N01 | C02 | C07 | C06 | 180.0° | 179.7° |
N01 | C02 | C03 | C04 | 178.5° | 180.0° |
N01 | C02 | C03 | H2 | 1.5° | 0.0° |
N01 | C02 | C07 | H5 | 0.0° | 0.1° |
C02 | C07 | C06 | H5 | 180.0° | 179.8° |
C02 | C07 | C06 | C05 | 1.0° | 0.5° |
C07 | C02 | C03 | C04 | 1.3° | 0.2° |
C07 | C02 | N01 | H1 | 173.0° | 35.8° |
C07 | C02 | C03 | H2 | 178.7° | 179.8° |
C02 | C07 | C06 | H4 | 179.0° | 179.7° |
C06 | C07 | C02 | C03 | 0.2° | 0.5° |
C07 | C06 | C05 | H4 | 180.0° | 179.7° |
C07 | C06 | C05 | C04 | 0.3° | 0.3° |
C07 | C06 | C05 | H3 | 179.7° | 179.7° |
C02 | C03 | C04 | H2 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 2.0° | 0.0° |
C02 | C03 | C04 | C11 | 179.0° | 180.0° |
C03 | C02 | N01 | H1 | 7.1° | 144.4° |
C03 | C02 | C07 | H5 | 179.8° | 179.7° |
C06 | C05 | C04 | C03 | 1.2° | 0.0° |
C06 | C05 | C04 | H3 | 180.0° | 180.0° |
C06 | C05 | C04 | C11 | 179.8° | 180.0° |
C05 | C06 | C07 | H5 | 179.0° | 179.7° |
C03 | C04 | C05 | C11 | 179.0° | 180.0° |
C03 | C04 | C11 | N12 | 16.9° | 159.2° |
C03 | C04 | C11 | N10 | 163.8° | 20.3° |
C03 | C04 | C05 | H3 | 178.8° | 180.0° |
C05 | C04 | C11 | N12 | 164.1° | 20.8° |
C05 | C04 | C11 | N10 | 15.1° | 159.7° |
C05 | C04 | C03 | H2 | 178.0° | 179.9° |
C04 | C05 | C06 | H4 | 179.7° | 180.0° |
C04 | C11 | N12 | N10 | 179.4° | 179.6° |
C04 | C11 | N12 | C15 | 1.1° | 0.1° |
C04 | C11 | N12 | C08 | 179.4° | 180.0° |
C04 | C11 | N10 | N09 | 179.7° | 179.9° |
C11 | C04 | C03 | H2 | 1.0° | 0.0° |
C11 | C04 | C05 | H3 | 0.1° | 0.0° |
C15 | C20 | C21 | H9 | 109.5° | 107.5° |
C15 | C20 | C21 | H10 | 109.5° | 107.5° |
C20 | C15 | N12 | C11 | 61.6° | 168.1° |
C20 | C15 | N12 | C21 | 70.3° | 68.7° |
C20 | C15 | N12 | H7 | 143.1° | 145.6° |
C20 | C15 | C21 | H7 | 104.8° | 107.5° |
C20 | C15 | N12 | C08 | 116.5° | 12.0° |
C15 | C20 | H9 | H10 | 144.7° | 145.7° |
C15 | C20 | C21 | H11 | 109.6° | 107.5° |
C15 | C20 | C21 | H12 | 109.6° | 107.5° |
C21 | C20 | H9 | H10 | 144.7° | 145.7° |
C20 | C21 | H11 | H12 | 144.4° | 145.6° |
C11 | N12 | C15 | C08 | 178.1° | 179.9° |
C11 | N12 | C15 | C21 | 131.9° | 123.3° |
N12 | C11 | N10 | N09 | 0.4° | 0.3° |
C11 | N12 | C08 | N09 | 0.2° | 0.4° |
C11 | N12 | C08 | H6 | 179.8° | 179.8° |
C11 | N12 | C15 | H7 | 81.5° | 22.5° |
N10 | C11 | N12 | C15 | 178.3° | 179.6° |
N10 | C11 | N12 | C08 | 0.1° | 0.4° |
C11 | N10 | N09 | C08 | 0.5° | 0.1° |
N12 | C15 | C21 | H7 | 147.1° | 145.0° |
C15 | N12 | C08 | N09 | 178.7° | 179.7° |
C15 | N12 | C08 | H6 | 1.3° | 0.1° |
N12 | C15 | C20 | H9 | 139.0° | 145.0° |
N12 | C15 | C20 | H10 | 2.0° | 0.1° |
N12 | C15 | C21 | H11 | 142.2° | 0.0° |
N12 | C15 | C21 | H12 | 1.4° | 145.1° |
C21 | C15 | N12 | C08 | 46.3° | 56.7° |
C15 | C21 | H11 | H12 | 144.4° | 145.7° |
N12 | C08 | N09 | N10 | 0.4° | 0.2° |
N12 | C08 | N09 | H6 | 180.0° | 179.7° |
C08 | N12 | C15 | H7 | 100.4° | 157.6° |
N10 | N09 | C08 | H6 | 179.6° | 180.0° |
H3 | C05 | C06 | H4 | 0.3° | 0.1° |
H4 | C06 | C07 | H5 | 1.0° | 0.0° |
H7 | C15 | C20 | H9 | 4.5° | 0.1° |
H7 | C15 | C20 | H10 | 145.5° | 145.0° |
H7 | C15 | C21 | H11 | 4.9° | 145.1° |
H7 | C15 | C21 | H12 | 145.6° | 0.0° |
H9 | C20 | C21 | H11 | 0.1° | 145.0° |
H9 | C20 | C21 | H12 | 140.9° | 0.0° |
H10 | C20 | C21 | H11 | 140.9° | 0.1° |
H10 | C20 | C21 | H12 | 0.2° | 145.0° |
H13 | C22 | C23 | H14 | 1.3° | 0.1° |
H17 | C29 | C30 | H18 | 144.2° | 0.0° |
H17 | C29 | C30 | H19 | 3.6° | 145.0° |
H17 | C29 | C31 | H20 | 3.0° | 145.0° |
H17 | C29 | C31 | H21 | 144.0° | 0.0° |
H18 | C30 | C31 | H20 | 140.8° | 145.0° |
H18 | C30 | C31 | H21 | 0.2° | 0.0° |
H19 | C30 | C31 | H20 | 0.2° | 0.0° |
H19 | C30 | C31 | H21 | 140.9° | 145.0° |