QAM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C20 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.51Å | 1.52Å | |
C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
O21 | C13 | doub | 1.21Å | 1.19Å | |
C14 | C13 | sing | 1.51Å | 1.52Å | |
N10 | N09 | sing | 1.26Å | 1.38Å | Aromatic |
N10 | C11 | doub | 1.30Å | 1.33Å | Aromatic |
C13 | N12 | sing | 1.35Å | 1.47Å | |
N09 | C08 | doub | 1.30Å | 1.33Å | Aromatic |
N12 | C11 | sing | 1.39Å | 1.45Å | |
C11 | S22 | sing | 1.77Å | 1.73Å | Aromatic |
C04 | C05 | sing | 1.53Å | 1.52Å | |
C04 | N03 | sing | 1.47Å | 1.54Å | |
C08 | S22 | sing | 1.76Å | 1.71Å | Aromatic |
C08 | O07 | sing | 1.36Å | 1.39Å | |
N24 | N25 | sing | 1.38Å | 1.38Å | Aromatic |
N24 | C23 | doub | 1.30Å | 1.32Å | Aromatic |
C05 | C06 | sing | 1.53Å | 1.46Å | |
C06 | O07 | sing | 1.43Å | 1.46Å | |
C06 | C01 | sing | 1.53Å | 1.44Å | |
N03 | C02 | sing | 1.47Å | 1.54Å | |
N03 | C23 | sing | 1.39Å | 1.44Å | |
N25 | C26 | doub | 1.30Å | 1.33Å | Aromatic |
C02 | C01 | sing | 1.53Å | 1.50Å | |
C23 | S28 | sing | 1.76Å | 1.71Å | Aromatic |
C26 | S28 | sing | 1.76Å | 1.73Å | Aromatic |
C26 | N27 | sing | 1.39Å | 1.46Å | |
N12 | H1 | sing | 0.97Å | 1.00Å | |
C17 | H2 | sing | 1.08Å | 1.08Å | |
C20 | H3 | sing | 1.08Å | 1.08Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C02 | H6 | sing | 1.09Å | 1.10Å | |
C02 | H7 | sing | 1.09Å | 1.10Å | |
C04 | H8 | sing | 1.09Å | 1.10Å | |
C04 | H9 | sing | 1.09Å | 1.10Å | |
C05 | H10 | sing | 1.09Å | 1.10Å | |
C05 | H11 | sing | 1.09Å | 1.10Å | |
C06 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.08Å | 1.08Å | |
C18 | H16 | sing | 1.08Å | 1.08Å | |
C19 | H17 | sing | 1.08Å | 1.08Å | |
N27 | H18 | sing | 0.97Å | 1.00Å | |
N27 | H19 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C20 | C19 | C18 | 119.1° | 120.0° |
C19 | C20 | C15 | 120.1° | 120.0° |
C19 | C20 | H3 | 120.0° | 120.0° |
C20 | C19 | H17 | 120.4° | 120.0° |
C19 | C18 | C17 | 121.1° | 120.0° |
C19 | C18 | H16 | 119.5° | 120.0° |
C18 | C19 | H17 | 120.4° | 120.0° |
C20 | C15 | C14 | 118.8° | 120.0° |
C20 | C15 | C16 | 120.5° | 120.0° |
C15 | C20 | H3 | 119.9° | 120.0° |
C18 | C17 | C16 | 119.5° | 120.0° |
C18 | C17 | H2 | 120.3° | 120.0° |
C17 | C18 | H16 | 119.5° | 120.0° |
C14 | C15 | C16 | 120.7° | 119.9° |
C15 | C14 | C13 | 106.7° | 109.5° |
C15 | C14 | H13 | 110.1° | 109.5° |
C15 | C14 | H14 | 110.1° | 109.4° |
C15 | C16 | C17 | 119.8° | 120.0° |
C15 | C16 | H15 | 120.1° | 120.0° |
C16 | C17 | H2 | 120.3° | 120.0° |
C17 | C16 | H15 | 120.1° | 120.0° |
O21 | C13 | C14 | 118.8° | 120.0° |
O21 | C13 | N12 | 122.7° | 120.0° |
C14 | C13 | N12 | 118.5° | 120.0° |
C13 | C14 | H13 | 110.2° | 109.5° |
C13 | C14 | H14 | 110.2° | 109.5° |
N09 | N10 | C11 | 114.3° | 117.8° |
N10 | N09 | C08 | 116.9° | 117.8° |
N10 | C11 | N12 | 126.4° | 126.1° |
N10 | C11 | S22 | 107.7° | 107.7° |
C13 | N12 | C11 | 122.0° | 120.0° |
C13 | N12 | H1 | 119.0° | 119.9° |
N09 | C08 | S22 | 106.7° | 107.8° |
N09 | C08 | O07 | 126.1° | 126.1° |
N12 | C11 | S22 | 125.9° | 126.1° |
C11 | N12 | H1 | 119.0° | 120.1° |
C11 | S22 | C08 | 94.4° | 88.9° |
C05 | C04 | N03 | 113.8° | 109.6° |
C04 | C05 | C06 | 108.1° | 109.2° |
C05 | C04 | H8 | 108.4° | 109.4° |
C05 | C04 | H9 | 108.4° | 109.5° |
C04 | C05 | H10 | 109.8° | 109.6° |
C04 | C05 | H11 | 109.8° | 109.5° |
C04 | N03 | C02 | 115.6° | 111.2° |
C04 | N03 | C23 | 125.9° | 111.0° |
N03 | C04 | H8 | 108.4° | 109.5° |
N03 | C04 | H9 | 108.4° | 109.4° |
S22 | C08 | O07 | 127.2° | 126.1° |
C08 | O07 | C06 | 98.2° | 117.0° |
N25 | N24 | C23 | 115.9° | 115.7° |
N24 | N25 | C26 | 115.7° | 115.6° |
N24 | C23 | N03 | 128.4° | 125.4° |
N24 | C23 | S28 | 107.0° | 109.2° |
C05 | C06 | O07 | 117.6° | 109.5° |
C05 | C06 | C01 | 113.2° | 109.2° |
C06 | C05 | H10 | 109.8° | 109.5° |
C06 | C05 | H11 | 109.8° | 109.4° |
C05 | C06 | H12 | 106.0° | 109.5° |
O07 | C06 | C01 | 107.1° | 109.5° |
O07 | C06 | H12 | 106.0° | 109.6° |
C06 | C01 | C02 | 103.0° | 109.3° |
C06 | C01 | H4 | 111.1° | 109.6° |
C06 | C01 | H5 | 111.1° | 109.5° |
C01 | C06 | H12 | 106.1° | 109.5° |
C02 | N03 | C23 | 118.5° | 111.0° |
N03 | C02 | C01 | 111.4° | 109.5° |
N03 | C02 | H6 | 109.0° | 109.5° |
N03 | C02 | H7 | 109.0° | 109.4° |
N03 | C23 | S28 | 124.5° | 125.4° |
N25 | C26 | S28 | 106.3° | 109.2° |
N25 | C26 | N27 | 126.5° | 125.4° |
C02 | C01 | H4 | 111.1° | 109.5° |
C02 | C01 | H5 | 111.1° | 109.5° |
C01 | C02 | H6 | 109.0° | 109.5° |
C01 | C02 | H7 | 109.0° | 109.5° |
C23 | S28 | C26 | 95.0° | 90.4° |
S28 | C26 | N27 | 127.2° | 125.4° |
C26 | N27 | H18 | 109.5° | 120.0° |
C26 | N27 | H19 | 109.4° | 120.0° |
H4 | C01 | H5 | 109.4° | 109.5° |
H6 | C02 | H7 | 109.4° | 109.5° |
H8 | C04 | H9 | 109.5° | 109.4° |
H10 | C05 | H11 | 109.5° | 109.5° |
H13 | C14 | H14 | 109.5° | 109.5° |
H18 | N27 | H19 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C20 | C19 | C18 | H17 | 180.0° | 179.9° |
C19 | C20 | C15 | H3 | 180.0° | 179.9° |
C20 | C19 | C18 | C17 | 0.7° | 0.4° |
C19 | C20 | C15 | C14 | 179.3° | 179.9° |
C19 | C20 | C15 | C16 | 0.6° | 0.2° |
C20 | C19 | C18 | H16 | 179.3° | 180.0° |
C18 | C19 | C20 | C15 | 0.7° | 0.1° |
C19 | C18 | C17 | H16 | 180.0° | 179.7° |
C19 | C18 | C17 | C16 | 0.6° | 0.3° |
C19 | C18 | C17 | H2 | 179.4° | 179.7° |
C18 | C19 | C20 | H3 | 179.3° | 179.9° |
C20 | C15 | C14 | C16 | 178.7° | 179.8° |
C20 | C15 | C16 | C17 | 0.6° | 0.3° |
C20 | C15 | C14 | C13 | 61.1° | 90.2° |
C20 | C15 | C14 | H13 | 179.3° | 149.8° |
C20 | C15 | C14 | H14 | 58.5° | 29.7° |
C20 | C15 | C16 | H15 | 179.4° | 179.8° |
C15 | C20 | C19 | H17 | 179.3° | 180.0° |
C18 | C17 | C16 | C15 | 0.6° | 0.0° |
C18 | C17 | C16 | H2 | 180.0° | 180.0° |
C18 | C17 | C16 | H15 | 179.4° | 180.0° |
C17 | C18 | C19 | H17 | 179.3° | 179.8° |
C14 | C15 | C16 | C17 | 179.3° | 180.0° |
C15 | C14 | C13 | O21 | 146.7° | 0.0° |
C15 | C14 | C13 | H13 | 119.6° | 120.0° |
C15 | C14 | C13 | H14 | 119.5° | 119.9° |
C15 | C14 | C13 | N12 | 32.2° | 180.0° |
C14 | C15 | C20 | H3 | 0.7° | 0.0° |
C15 | C14 | H13 | H14 | 121.2° | 120.0° |
C14 | C15 | C16 | H15 | 0.8° | 0.0° |
C15 | C16 | C17 | H15 | 180.0° | 180.0° |
C16 | C15 | C14 | C13 | 117.6° | 90.0° |
C15 | C16 | C17 | H2 | 179.4° | 180.0° |
C16 | C15 | C20 | H3 | 179.4° | 179.7° |
C16 | C15 | C14 | H13 | 2.0° | 30.0° |
C16 | C15 | C14 | H14 | 122.8° | 150.0° |
C16 | C17 | C18 | H16 | 179.4° | 179.9° |
O21 | C13 | C14 | N12 | 178.9° | 180.0° |
O21 | C13 | N12 | C11 | 1.0° | 0.0° |
O21 | C13 | N12 | H1 | 179.0° | 179.7° |
O21 | C13 | C14 | H13 | 93.8° | 120.0° |
O21 | C13 | C14 | H14 | 27.1° | 120.0° |
C14 | C13 | N12 | C11 | 179.8° | 180.0° |
C14 | C13 | N12 | H1 | 0.2° | 0.2° |
C13 | C14 | H13 | H14 | 121.3° | 120.0° |
N09 | N10 | C11 | N12 | 179.8° | 180.0° |
N09 | N10 | C11 | S22 | 0.1° | 0.0° |
N10 | N09 | C08 | S22 | 1.5° | 0.0° |
N10 | N09 | C08 | O07 | 179.5° | 179.7° |
N10 | C11 | N12 | C13 | 115.2° | 0.3° |
C11 | N10 | N09 | C08 | 0.9° | 0.0° |
N10 | C11 | N12 | S22 | 180.0° | 180.0° |
N10 | C11 | S22 | C08 | 0.8° | 0.0° |
N10 | C11 | N12 | H1 | 64.8° | 180.0° |
C13 | N12 | C11 | H1 | 180.0° | 179.8° |
C13 | N12 | C11 | S22 | 64.8° | 179.7° |
N12 | C13 | C14 | H13 | 87.4° | 60.0° |
N12 | C13 | C14 | H14 | 151.8° | 60.0° |
N09 | C08 | S22 | C11 | 1.3° | 0.0° |
N09 | C08 | S22 | O07 | 178.0° | 179.7° |
N09 | C08 | O07 | C06 | 37.7° | 0.3° |
N12 | C11 | S22 | C08 | 179.1° | 180.0° |
C11 | S22 | C08 | O07 | 179.3° | 179.7° |
S22 | C11 | N12 | H1 | 115.2° | 0.0° |
C05 | C04 | N03 | H8 | 120.6° | 120.0° |
C05 | C04 | N03 | H9 | 120.7° | 120.0° |
C04 | C05 | C06 | H10 | 119.8° | 120.0° |
C04 | C05 | C06 | H11 | 119.8° | 119.9° |
C04 | C05 | C06 | O07 | 167.4° | 177.5° |
C04 | C05 | C06 | C01 | 66.8° | 57.6° |
C05 | C04 | N03 | C02 | 31.9° | 61.7° |
C05 | C04 | N03 | C23 | 149.8° | 174.1° |
C05 | C04 | H8 | H9 | 118.0° | 119.9° |
C04 | C05 | H10 | H11 | 120.6° | 120.2° |
C04 | C05 | C06 | H12 | 49.1° | 62.3° |
C04 | N03 | C23 | N24 | 57.2° | 0.5° |
N03 | C04 | C05 | C06 | 40.7° | 59.1° |
C04 | N03 | C02 | C23 | 178.4° | 124.1° |
C04 | N03 | C02 | C01 | 42.1° | 61.7° |
C04 | N03 | C23 | S28 | 126.3° | 180.0° |
C04 | N03 | C02 | H6 | 162.4° | 58.3° |
C04 | N03 | C02 | H7 | 78.3° | 178.3° |
N03 | C04 | H8 | H9 | 118.0° | 119.9° |
N03 | C04 | C05 | H10 | 160.5° | 179.1° |
N03 | C04 | C05 | H11 | 79.1° | 60.7° |
S22 | C08 | O07 | C06 | 140.0° | 180.0° |
C08 | O07 | C06 | C05 | 154.9° | 150.0° |
C08 | O07 | C06 | C01 | 76.4° | 90.3° |
C08 | O07 | C06 | H12 | 36.7° | 29.8° |
N25 | N24 | C23 | N03 | 178.5° | 179.9° |
N25 | N24 | C23 | S28 | 1.6° | 0.5° |
N24 | N25 | C26 | S28 | 0.1° | 0.0° |
N24 | N25 | C26 | N27 | 179.9° | 179.8° |
N24 | C23 | N03 | C02 | 121.0° | 123.7° |
N24 | C23 | N03 | S28 | 176.5° | 179.5° |
C23 | N24 | N25 | C26 | 1.2° | 0.3° |
N24 | C23 | S28 | C26 | 1.3° | 0.4° |
C05 | C06 | O07 | C01 | 128.8° | 119.7° |
C05 | C06 | O07 | H12 | 118.2° | 120.2° |
C05 | C06 | C01 | H12 | 115.8° | 119.9° |
C05 | C06 | C01 | C02 | 76.2° | 57.7° |
C05 | C06 | C01 | H4 | 164.9° | 62.3° |
C05 | C06 | C01 | H5 | 42.8° | 177.6° |
C06 | C05 | C04 | H8 | 161.3° | 179.2° |
C06 | C05 | C04 | H9 | 79.9° | 60.9° |
C06 | C05 | H10 | H11 | 120.6° | 120.0° |
O07 | C06 | C01 | H12 | 113.0° | 120.2° |
O07 | C06 | C01 | C02 | 152.6° | 177.6° |
O07 | C06 | C01 | H4 | 33.6° | 57.6° |
O07 | C06 | C01 | H5 | 88.4° | 62.5° |
O07 | C06 | C05 | H10 | 47.6° | 62.5° |
O07 | C06 | C05 | H11 | 72.8° | 57.6° |
C06 | C01 | C02 | N03 | 59.6° | 59.2° |
C06 | C01 | C02 | H4 | 119.0° | 120.0° |
C06 | C01 | C02 | H5 | 119.0° | 120.0° |
C06 | C01 | H4 | H5 | 123.0° | 120.1° |
C06 | C01 | C02 | H6 | 179.9° | 60.8° |
C06 | C01 | C02 | H7 | 60.7° | 179.2° |
C01 | C06 | C05 | H10 | 173.4° | 177.6° |
C01 | C06 | C05 | H11 | 53.0° | 62.3° |
N03 | C02 | C01 | H6 | 120.3° | 120.0° |
N03 | C02 | C01 | H7 | 120.3° | 120.0° |
C02 | N03 | C23 | S28 | 55.5° | 55.8° |
N03 | C02 | C01 | H4 | 178.5° | 60.8° |
N03 | C02 | C01 | H5 | 59.4° | 179.2° |
N03 | C02 | H6 | H7 | 119.1° | 120.0° |
C02 | N03 | C04 | H8 | 152.5° | 178.2° |
C02 | N03 | C04 | H9 | 88.7° | 58.3° |
C23 | N03 | C02 | C01 | 139.5° | 174.2° |
N03 | C23 | S28 | C26 | 178.4° | 180.0° |
C23 | N03 | C02 | H6 | 19.2° | 65.8° |
C23 | N03 | C02 | H7 | 100.2° | 54.2° |
C23 | N03 | C04 | H8 | 29.2° | 54.1° |
C23 | N03 | C04 | H9 | 89.5° | 65.8° |
N25 | C26 | S28 | C23 | 0.7° | 0.2° |
N25 | C26 | S28 | N27 | 179.9° | 179.7° |
N25 | C26 | N27 | H18 | 0.0° | 179.7° |
N25 | C26 | N27 | H19 | 120.0° | 0.3° |
C02 | C01 | H4 | H5 | 123.0° | 120.0° |
C01 | C02 | H6 | H7 | 119.1° | 120.0° |
C02 | C01 | C06 | H12 | 39.6° | 62.2° |
C23 | S28 | C26 | N27 | 179.3° | 180.0° |
S28 | C26 | N27 | H18 | 179.9° | 0.0° |
S28 | C26 | N27 | H19 | 60.1° | 180.0° |
C26 | N27 | H18 | H19 | 120.0° | 179.9° |
H2 | C17 | C16 | H15 | 0.6° | 0.0° |
H2 | C17 | C18 | H16 | 0.6° | 0.0° |
H3 | C20 | C19 | H17 | 0.7° | 0.1° |
H4 | C01 | C02 | H6 | 61.2° | 179.2° |
H4 | C01 | C02 | H7 | 58.2° | 59.2° |
H4 | C01 | C06 | H12 | 79.3° | 177.8° |
H5 | C01 | C02 | H6 | 60.9° | 59.1° |
H5 | C01 | C02 | H7 | 179.7° | 60.8° |
H5 | C01 | C06 | H12 | 158.6° | 57.7° |
H8 | C04 | C05 | H10 | 78.8° | 60.8° |
H8 | C04 | C05 | H11 | 41.6° | 59.3° |
H9 | C04 | C05 | H10 | 39.9° | 59.1° |
H9 | C04 | C05 | H11 | 160.3° | 179.3° |
H10 | C05 | C06 | H12 | 70.6° | 57.7° |
H11 | C05 | C06 | H12 | 168.9° | 177.8° |
H16 | C18 | C19 | H17 | 0.7° | 0.1° |