QEQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | N16 | doub | 1.31Å | 1.32Å | Aromatic |
C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
N16 | N03 | sing | 1.40Å | 1.37Å | Aromatic |
N20 | N21 | doub | 1.29Å | 1.38Å | Aromatic |
N20 | N19 | sing | 1.29Å | 1.33Å | Aromatic |
N21 | C22 | sing | 1.34Å | 1.34Å | Aromatic |
C18 | N19 | sing | 1.41Å | 1.48Å | |
C18 | C02 | doub | 1.36Å | 1.36Å | Aromatic |
N19 | C23 | sing | 1.36Å | 1.35Å | Aromatic |
C22 | C23 | doub | 1.35Å | 1.39Å | Aromatic |
N03 | C02 | sing | 1.36Å | 1.33Å | Aromatic |
N03 | C04 | sing | 1.40Å | 1.45Å | |
N05 | C06 | doub | 1.32Å | 1.29Å | Aromatic |
N05 | C04 | sing | 1.33Å | 1.33Å | Aromatic |
C02 | O01 | sing | 1.36Å | 1.39Å | |
C06 | N07 | sing | 1.32Å | 1.33Å | Aromatic |
C04 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
N07 | C08 | doub | 1.33Å | 1.33Å | Aromatic |
C15 | C08 | sing | 1.39Å | 1.37Å | Aromatic |
C08 | N09 | sing | 1.39Å | 1.45Å | |
N09 | C10 | sing | 1.47Å | 1.47Å | |
N09 | C14 | sing | 1.47Å | 1.48Å | |
C10 | C11 | sing | 1.53Å | 1.52Å | |
C14 | C13 | sing | 1.53Å | 1.52Å | |
C11 | O12 | sing | 1.43Å | 1.39Å | |
C13 | O12 | sing | 1.43Å | 1.37Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N16 | C17 | C18 | 107.3° | 108.4° |
C17 | N16 | N03 | 107.8° | 108.5° |
N16 | C17 | H171 | 126.3° | 125.8° |
C17 | C18 | N19 | 125.6° | 126.1° |
C17 | C18 | C02 | 108.8° | 107.8° |
C18 | C17 | H171 | 126.4° | 125.8° |
N16 | N03 | C02 | 110.7° | 107.9° |
N16 | N03 | C04 | 121.2° | 126.1° |
N21 | N20 | N19 | 107.6° | 110.3° |
N20 | N21 | C22 | 108.7° | 109.0° |
N20 | N19 | C18 | 127.4° | 125.9° |
N20 | N19 | C23 | 109.3° | 108.1° |
N21 | C22 | C23 | 106.9° | 106.5° |
N21 | C22 | H221 | 126.5° | 126.7° |
N19 | C18 | C02 | 125.6° | 126.2° |
C18 | N19 | C23 | 123.3° | 125.9° |
C18 | C02 | N03 | 105.5° | 107.4° |
C18 | C02 | O01 | 125.9° | 126.3° |
N19 | C23 | C22 | 107.5° | 106.1° |
N19 | C23 | H231 | 126.3° | 127.0° |
C23 | C22 | H221 | 126.6° | 126.8° |
C22 | C23 | H231 | 126.2° | 127.0° |
C02 | N03 | C04 | 128.0° | 126.0° |
N03 | C02 | O01 | 128.7° | 126.3° |
N03 | C04 | N05 | 117.6° | 120.5° |
N03 | C04 | C15 | 121.7° | 120.4° |
C06 | N05 | C04 | 120.9° | 120.9° |
N05 | C06 | N07 | 120.5° | 121.9° |
N05 | C06 | H061 | 119.7° | 119.0° |
N05 | C04 | C15 | 120.7° | 119.1° |
C02 | O01 | H011 | 109.5° | 114.0° |
C06 | N07 | C08 | 121.6° | 120.8° |
N07 | C06 | H061 | 119.7° | 119.1° |
C04 | C15 | C08 | 116.5° | 118.2° |
C04 | C15 | H151 | 121.8° | 120.8° |
N07 | C08 | C15 | 119.7° | 119.0° |
N07 | C08 | N09 | 119.7° | 120.5° |
C15 | C08 | N09 | 120.6° | 120.5° |
C08 | C15 | H151 | 121.7° | 120.9° |
C08 | N09 | C10 | 119.0° | 111.0° |
C08 | N09 | C14 | 122.1° | 111.0° |
C10 | N09 | C14 | 115.6° | 110.7° |
N09 | C10 | C11 | 114.8° | 109.3° |
N09 | C10 | H101 | 108.1° | 109.5° |
N09 | C10 | H102 | 108.1° | 109.5° |
N09 | C14 | C13 | 115.3° | 109.3° |
N09 | C14 | H142 | 108.0° | 109.6° |
N09 | C14 | H141 | 108.0° | 109.6° |
C10 | C11 | O12 | 110.4° | 109.2° |
C11 | C10 | H101 | 108.1° | 109.5° |
C11 | C10 | H102 | 108.1° | 109.5° |
C10 | C11 | H112 | 109.2° | 109.5° |
C10 | C11 | H111 | 109.2° | 109.5° |
C14 | C13 | O12 | 111.9° | 109.2° |
C14 | C13 | H131 | 108.8° | 109.5° |
C14 | C13 | H132 | 108.9° | 109.5° |
C13 | C14 | H142 | 108.0° | 109.5° |
C13 | C14 | H141 | 108.0° | 109.5° |
C11 | O12 | C13 | 110.3° | 113.8° |
O12 | C11 | H112 | 109.2° | 109.5° |
O12 | C11 | H111 | 109.2° | 109.5° |
O12 | C13 | H131 | 108.9° | 109.5° |
O12 | C13 | H132 | 108.9° | 109.5° |
H101 | C10 | H102 | 109.4° | 109.5° |
H131 | C13 | H132 | 109.5° | 109.5° |
H112 | C11 | H111 | 109.5° | 109.5° |
H142 | C14 | H141 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N16 | C17 | C18 | H171 | 180.0° | 179.7° |
N16 | C17 | C18 | N19 | 179.3° | 180.0° |
N16 | C17 | C18 | C02 | 0.4° | 0.0° |
C17 | N16 | N03 | C02 | 1.4° | 0.0° |
C17 | N16 | N03 | C04 | 177.8° | 180.0° |
C18 | C17 | N16 | N03 | 1.0° | 0.0° |
C17 | C18 | N19 | N20 | 58.5° | 180.0° |
C17 | C18 | N19 | C02 | 178.7° | 180.0° |
C17 | C18 | N19 | C23 | 120.3° | 0.0° |
C17 | C18 | C02 | N03 | 0.4° | 0.0° |
C17 | C18 | C02 | O01 | 178.5° | 180.0° |
N16 | N03 | C02 | C18 | 1.1° | 0.0° |
N16 | N03 | C02 | C04 | 176.1° | 180.0° |
N16 | N03 | C04 | N05 | 3.7° | 155.0° |
N16 | N03 | C02 | O01 | 177.8° | 180.0° |
N16 | N03 | C04 | C15 | 178.1° | 25.0° |
N03 | N16 | C17 | H171 | 179.0° | 179.7° |
N21 | N20 | N19 | C18 | 179.7° | 179.7° |
N21 | N20 | N19 | C23 | 0.8° | 0.3° |
N20 | N21 | C22 | C23 | 0.1° | 0.4° |
N20 | N21 | C22 | H221 | 179.9° | 179.8° |
N19 | N20 | N21 | C22 | 0.5° | 0.4° |
N20 | N19 | C18 | C23 | 178.8° | 180.0° |
N20 | N19 | C18 | C02 | 122.7° | 0.0° |
N20 | N19 | C23 | C22 | 0.8° | 0.0° |
N20 | N19 | C23 | H231 | 179.2° | 180.0° |
N21 | C22 | C23 | N19 | 0.4° | 0.2° |
N21 | C22 | C23 | H221 | 180.0° | 179.8° |
N21 | C22 | C23 | H231 | 179.6° | 179.7° |
C18 | N19 | C23 | C22 | 179.7° | 180.0° |
N19 | C18 | C02 | N03 | 178.5° | 180.0° |
N19 | C18 | C02 | O01 | 2.6° | 0.0° |
N19 | C18 | C17 | H171 | 0.7° | 0.3° |
C18 | N19 | C23 | H231 | 0.3° | 0.0° |
C02 | C18 | N19 | C23 | 58.5° | 180.0° |
C18 | C02 | N03 | O01 | 178.9° | 180.0° |
C18 | C02 | N03 | C04 | 177.2° | 180.0° |
C02 | C18 | C17 | H171 | 179.6° | 179.7° |
C18 | C02 | O01 | H011 | 180.0° | 90.0° |
N19 | C23 | C22 | H231 | 180.0° | 180.0° |
N19 | C23 | C22 | H221 | 179.6° | 180.0° |
C02 | N03 | C04 | N05 | 172.0° | 25.0° |
C02 | N03 | C04 | C15 | 6.1° | 155.0° |
N03 | C02 | O01 | H011 | 1.3° | 90.0° |
N03 | C04 | N05 | C06 | 178.7° | 180.0° |
N03 | C04 | N05 | C15 | 178.2° | 180.0° |
C04 | N03 | C02 | O01 | 1.7° | 0.0° |
N03 | C04 | C15 | C08 | 178.9° | 180.0° |
N03 | C04 | C15 | H151 | 1.1° | 0.3° |
N05 | C06 | N07 | H061 | 180.0° | 179.5° |
C06 | N05 | C04 | C15 | 0.5° | 0.0° |
N05 | C06 | N07 | C08 | 0.2° | 0.5° |
C04 | N05 | C06 | N07 | 0.0° | 0.2° |
N05 | C04 | C15 | C08 | 0.8° | 0.0° |
N05 | C04 | C15 | H151 | 179.2° | 179.7° |
C04 | N05 | C06 | H061 | 180.0° | 179.7° |
C06 | N07 | C08 | C15 | 0.1° | 0.6° |
C06 | N07 | C08 | N09 | 180.0° | 179.5° |
C04 | C15 | C08 | N07 | 0.5° | 0.3° |
C04 | C15 | C08 | H151 | 180.0° | 179.7° |
C04 | C15 | C08 | N09 | 179.5° | 179.7° |
N07 | C08 | C15 | N09 | 179.9° | 180.0° |
N07 | C08 | N09 | C10 | 0.1° | 0.0° |
N07 | C08 | N09 | C14 | 158.7° | 123.6° |
N07 | C08 | C15 | H151 | 179.5° | 180.0° |
C08 | N07 | C06 | H061 | 179.8° | 180.0° |
C15 | C08 | N09 | C10 | 179.8° | 180.0° |
C15 | C08 | N09 | C14 | 21.4° | 56.4° |
C08 | N09 | C10 | C14 | 160.1° | 123.8° |
C08 | N09 | C10 | C11 | 172.7° | 177.6° |
C08 | N09 | C14 | C13 | 176.0° | 177.6° |
C08 | N09 | C10 | H101 | 51.9° | 62.4° |
C08 | N09 | C10 | H102 | 66.5° | 57.7° |
N09 | C08 | C15 | H151 | 0.5° | 0.0° |
C08 | N09 | C14 | H142 | 63.2° | 57.7° |
C08 | N09 | C14 | H141 | 55.1° | 62.5° |
N09 | C10 | C11 | H101 | 120.8° | 119.9° |
N09 | C10 | C11 | H102 | 120.8° | 119.9° |
C10 | N09 | C14 | C13 | 24.6° | 58.6° |
N09 | C10 | C11 | O12 | 47.3° | 56.9° |
N09 | C10 | H101 | H102 | 117.5° | 120.1° |
N09 | C10 | C11 | H112 | 72.8° | 63.1° |
N09 | C10 | C11 | H111 | 167.5° | 176.8° |
C10 | N09 | C14 | H142 | 96.3° | 178.5° |
C10 | N09 | C14 | H141 | 145.4° | 61.3° |
C14 | N09 | C10 | C11 | 27.2° | 58.6° |
N09 | C14 | C13 | H142 | 120.8° | 120.0° |
N09 | C14 | C13 | H141 | 120.9° | 120.0° |
N09 | C14 | C13 | O12 | 42.5° | 56.8° |
C14 | N09 | C10 | H101 | 148.0° | 61.3° |
C14 | N09 | C10 | H102 | 93.6° | 178.5° |
N09 | C14 | C13 | H131 | 162.9° | 176.8° |
N09 | C14 | C13 | H132 | 77.9° | 63.1° |
N09 | C14 | H142 | H141 | 117.4° | 120.2° |
C10 | C11 | O12 | H112 | 120.1° | 120.0° |
C10 | C11 | O12 | H111 | 120.1° | 119.9° |
C10 | C11 | O12 | C13 | 66.7° | 58.7° |
C11 | C10 | H101 | H102 | 117.6° | 120.1° |
C10 | C11 | H112 | H111 | 119.6° | 120.1° |
C14 | C13 | O12 | C11 | 64.4° | 58.7° |
C14 | C13 | O12 | H131 | 120.3° | 119.9° |
C14 | C13 | O12 | H132 | 120.4° | 120.0° |
C14 | C13 | H131 | H132 | 118.9° | 120.1° |
C13 | C14 | H142 | H141 | 117.3° | 120.0° |
O12 | C11 | C10 | H101 | 168.1° | 63.1° |
O12 | C11 | C10 | H102 | 73.5° | 176.8° |
C11 | O12 | C13 | H131 | 175.3° | 178.6° |
C11 | O12 | C13 | H132 | 56.0° | 61.3° |
O12 | C11 | H112 | H111 | 119.6° | 120.1° |
O12 | C13 | H131 | H132 | 118.9° | 120.2° |
C13 | O12 | C11 | H112 | 53.4° | 61.2° |
C13 | O12 | C11 | H111 | 173.1° | 178.6° |
O12 | C13 | C14 | H142 | 78.3° | 176.8° |
O12 | C13 | C14 | H141 | 163.4° | 63.1° |
H101 | C10 | C11 | H112 | 48.0° | 177.0° |
H101 | C10 | C11 | H111 | 71.7° | 56.9° |
H102 | C10 | C11 | H112 | 166.4° | 56.8° |
H102 | C10 | C11 | H111 | 46.7° | 63.2° |
H131 | C13 | C14 | H142 | 42.1° | 63.3° |
H131 | C13 | C14 | H141 | 76.2° | 56.8° |
H132 | C13 | C14 | H142 | 161.3° | 56.8° |
H132 | C13 | C14 | H141 | 43.0° | 176.9° |
H221 | C22 | C23 | H231 | 0.4° | 0.1° |