QXL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S02 | O01 | doub | 1.42Å | 1.46Å | |
C04 | C03 | sing | 1.53Å | 1.52Å | |
C05 | C04 | sing | 1.53Å | 1.62Å | |
C06 | C05 | sing | 1.53Å | 1.61Å | |
C08 | N07 | sing | 1.38Å | 1.45Å | |
C09 | C08 | doub | 1.40Å | 1.42Å | Aromatic |
C10 | C09 | sing | 1.46Å | 1.41Å | Aromatic |
C11 | C10 | doub | 1.34Å | 1.39Å | Aromatic |
N12 | C11 | sing | 1.37Å | 1.33Å | Aromatic |
C13 | N12 | sing | 1.37Å | 1.36Å | Aromatic |
N14 | C13 | doub | 1.33Å | 1.35Å | Aromatic |
C15 | N14 | sing | 1.32Å | 1.32Å | Aromatic |
N16 | C15 | doub | 1.32Å | 1.33Å | Aromatic |
N07 | C06 | sing | 1.46Å | 1.43Å | |
C17 | C06 | sing | 1.53Å | 1.52Å | |
C03 | S02 | sing | 1.82Å | 1.71Å | |
O18 | S02 | doub | 1.42Å | 1.46Å | |
S02 | C17 | sing | 1.82Å | 1.73Å | |
C08 | N16 | sing | 1.33Å | 1.33Å | Aromatic |
C09 | C13 | sing | 1.41Å | 1.37Å | Aromatic |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C03 | H032 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C04 | H042 | sing | 1.09Å | 1.10Å | |
C05 | H052 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.09Å | 1.10Å | |
N07 | H071 | sing | 0.97Å | 1.00Å | |
N12 | H121 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | S02 | C03 | 107.1° | 108.6° |
O01 | S02 | O18 | 119.4° | 119.4° |
O01 | S02 | C17 | 108.2° | 108.7° |
C03 | C04 | C05 | 115.4° | 110.0° |
C04 | C03 | S02 | 113.8° | 109.0° |
C04 | C03 | H032 | 108.4° | 109.6° |
C04 | C03 | H031 | 108.4° | 109.6° |
C03 | C04 | H041 | 108.0° | 109.4° |
C03 | C04 | H042 | 108.0° | 109.4° |
C04 | C05 | C06 | 114.8° | 110.7° |
C05 | C04 | H041 | 107.9° | 109.3° |
C05 | C04 | H042 | 107.9° | 109.3° |
C04 | C05 | H052 | 108.1° | 109.3° |
C04 | C05 | H051 | 108.1° | 109.3° |
C05 | C06 | N07 | 109.9° | 109.4° |
C05 | C06 | C17 | 113.2° | 110.0° |
C06 | C05 | H052 | 108.1° | 109.3° |
C06 | C05 | H051 | 108.1° | 109.2° |
C05 | C06 | H061 | 107.5° | 109.4° |
N07 | C08 | C09 | 116.8° | 120.8° |
C08 | N07 | C06 | 122.7° | 120.0° |
N07 | C08 | N16 | 122.3° | 120.8° |
C08 | N07 | H071 | 106.1° | 120.0° |
C08 | C09 | C10 | 136.6° | 135.2° |
C09 | C08 | N16 | 120.9° | 118.4° |
C08 | C09 | C13 | 117.8° | 118.6° |
C09 | C10 | C11 | 107.7° | 106.8° |
C10 | C09 | C13 | 105.7° | 106.2° |
C09 | C10 | H101 | 126.1° | 126.6° |
C10 | C11 | N12 | 107.8° | 109.8° |
C10 | C11 | H111 | 126.1° | 125.1° |
C11 | C10 | H101 | 126.2° | 126.6° |
C11 | N12 | C13 | 110.0° | 110.0° |
N12 | C11 | H111 | 126.1° | 125.1° |
C11 | N12 | H121 | 125.0° | 125.0° |
N12 | C13 | N14 | 132.8° | 134.2° |
N12 | C13 | C09 | 108.9° | 107.2° |
C13 | N12 | H121 | 125.0° | 125.1° |
C13 | N14 | C15 | 122.4° | 120.7° |
N14 | C13 | C09 | 118.3° | 118.6° |
N14 | C15 | N16 | 121.5° | 122.7° |
N14 | C15 | H151 | 119.2° | 118.6° |
C15 | N16 | C08 | 119.1° | 121.0° |
N16 | C15 | H151 | 119.3° | 118.7° |
N07 | C06 | C17 | 107.9° | 109.4° |
N07 | C06 | H061 | 109.8° | 109.3° |
C06 | N07 | H071 | 106.1° | 120.0° |
C06 | C17 | S02 | 114.6° | 109.0° |
C06 | C17 | H172 | 108.2° | 109.5° |
C06 | C17 | H171 | 108.1° | 109.6° |
C17 | C06 | H061 | 108.5° | 109.4° |
C03 | S02 | O18 | 110.7° | 108.6° |
C03 | S02 | C17 | 100.6° | 101.3° |
S02 | C03 | H032 | 108.4° | 109.5° |
S02 | C03 | H031 | 108.4° | 109.5° |
O18 | S02 | C17 | 109.2° | 108.7° |
S02 | C17 | H172 | 108.2° | 109.5° |
S02 | C17 | H171 | 108.2° | 109.6° |
H172 | C17 | H171 | 109.5° | 109.6° |
H032 | C03 | H031 | 109.5° | 109.6° |
H041 | C04 | H042 | 109.5° | 109.4° |
H052 | C05 | H051 | 109.5° | 109.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | S02 | C03 | C04 | 172.3° | 60.0° |
O01 | S02 | C17 | C06 | 173.6° | 60.0° |
O01 | S02 | C03 | O18 | 131.7° | 131.3° |
O01 | S02 | C03 | C17 | 112.9° | 114.3° |
O01 | S02 | O18 | C17 | 125.2° | 125.3° |
O01 | S02 | C17 | H172 | 52.9° | 59.8° |
O01 | S02 | C17 | H171 | 65.6° | 179.9° |
O01 | S02 | C03 | H032 | 67.1° | 179.9° |
O01 | S02 | C03 | H031 | 51.7° | 59.9° |
C03 | C04 | C05 | H041 | 120.9° | 120.2° |
C03 | C04 | C05 | H042 | 120.9° | 120.1° |
C03 | C04 | C05 | C06 | 40.0° | 70.0° |
C04 | C03 | S02 | H032 | 120.6° | 119.9° |
C04 | C03 | S02 | H031 | 120.6° | 119.9° |
C04 | C03 | S02 | O18 | 56.0° | 168.7° |
C04 | C03 | S02 | C17 | 59.4° | 54.3° |
C04 | C03 | H032 | H031 | 118.0° | 120.3° |
C03 | C04 | H041 | H042 | 117.3° | 119.8° |
C03 | C04 | C05 | H052 | 80.7° | 169.7° |
C03 | C04 | C05 | H051 | 160.8° | 50.3° |
C04 | C05 | C06 | H052 | 120.8° | 120.4° |
C04 | C05 | C06 | H051 | 120.8° | 120.3° |
C04 | C05 | C06 | N07 | 80.2° | 169.9° |
C04 | C05 | C06 | C17 | 40.5° | 70.0° |
C05 | C04 | C03 | S02 | 53.1° | 63.7° |
C05 | C04 | C03 | H032 | 173.8° | 56.2° |
C05 | C04 | C03 | H031 | 67.5° | 176.5° |
C05 | C04 | H041 | H042 | 117.3° | 119.7° |
C04 | C05 | H052 | H051 | 117.6° | 119.5° |
C04 | C05 | C06 | H061 | 160.3° | 50.2° |
C05 | C06 | N07 | C08 | 80.2° | 84.4° |
C05 | C06 | N07 | C17 | 123.8° | 120.5° |
C05 | C06 | N07 | H061 | 118.0° | 119.7° |
C05 | C06 | C17 | H061 | 119.2° | 120.1° |
C05 | C06 | C17 | S02 | 55.1° | 63.7° |
C05 | C06 | C17 | H172 | 65.6° | 176.5° |
C05 | C06 | C17 | H171 | 175.9° | 56.3° |
C06 | C05 | C04 | H041 | 160.9° | 50.2° |
C06 | C05 | C04 | H042 | 80.8° | 169.9° |
C06 | C05 | H052 | H051 | 117.6° | 119.3° |
C05 | C06 | N07 | H071 | 158.0° | 95.5° |
N07 | C08 | C09 | N16 | 179.7° | 179.4° |
N07 | C08 | C09 | C10 | 0.2° | 0.1° |
N07 | C08 | N16 | C15 | 179.7° | 179.9° |
C08 | N07 | C06 | H071 | 121.8° | 179.9° |
C08 | N07 | C06 | C17 | 156.0° | 155.1° |
N07 | C08 | C09 | C13 | 179.8° | 179.8° |
C08 | N07 | C06 | H061 | 37.9° | 35.3° |
C08 | C09 | C10 | C13 | 180.0° | 179.8° |
C08 | C09 | C10 | C11 | 180.0° | 179.3° |
C08 | C09 | C13 | N12 | 180.0° | 179.5° |
C08 | C09 | C13 | N14 | 0.1° | 0.5° |
C09 | C08 | N16 | C15 | 0.1° | 0.5° |
C09 | C08 | N07 | C06 | 175.9° | 179.5° |
C08 | C09 | C10 | H101 | 0.0° | 0.7° |
C09 | C08 | N07 | H071 | 54.1° | 0.6° |
C09 | C10 | C11 | H101 | 180.0° | 180.0° |
C09 | C10 | C11 | N12 | 0.1° | 0.5° |
C10 | C09 | C13 | N12 | 0.0° | 0.3° |
C10 | C09 | C13 | N14 | 179.9° | 179.7° |
C10 | C09 | C08 | N16 | 179.9° | 179.5° |
C09 | C10 | C11 | H111 | 179.9° | 180.0° |
C10 | C11 | N12 | H111 | 180.0° | 179.5° |
C10 | C11 | N12 | C13 | 0.1° | 0.3° |
C11 | C10 | C09 | C13 | 0.1° | 0.5° |
C10 | C11 | N12 | H121 | 179.9° | 179.7° |
C11 | N12 | C13 | H121 | 180.0° | 180.0° |
C11 | N12 | C13 | N14 | 179.8° | 180.0° |
C11 | N12 | C13 | C09 | 0.1° | 0.0° |
N12 | C11 | C10 | H101 | 179.9° | 179.5° |
N12 | C13 | N14 | C09 | 179.9° | 180.0° |
N12 | C13 | N14 | C15 | 179.7° | 180.0° |
C13 | N12 | C11 | H111 | 179.9° | 179.9° |
C13 | N14 | C15 | N16 | 0.5° | 0.3° |
C13 | N14 | C15 | H151 | 179.5° | 180.0° |
N14 | C13 | N12 | H121 | 0.2° | 0.1° |
N14 | C15 | N16 | H151 | 180.0° | 179.7° |
N14 | C15 | N16 | C08 | 0.2° | 0.0° |
C15 | N14 | C13 | C09 | 0.4° | 0.0° |
N07 | C06 | C17 | H061 | 119.0° | 119.7° |
N07 | C06 | C17 | S02 | 66.7° | 176.2° |
C06 | N07 | C08 | N16 | 4.4° | 0.1° |
N07 | C06 | C17 | H172 | 172.6° | 56.4° |
N07 | C06 | C17 | H171 | 54.1° | 63.8° |
N07 | C06 | C05 | H052 | 159.0° | 49.5° |
N07 | C06 | C05 | H051 | 40.6° | 69.8° |
C06 | C17 | S02 | C03 | 61.5° | 54.3° |
C06 | C17 | S02 | O18 | 54.9° | 168.6° |
C06 | C17 | S02 | H172 | 120.8° | 119.8° |
C06 | C17 | S02 | H171 | 120.7° | 119.9° |
C06 | C17 | H172 | H171 | 117.6° | 120.2° |
C17 | C06 | C05 | H052 | 80.3° | 169.7° |
C17 | C06 | C05 | H051 | 161.3° | 50.3° |
C17 | C06 | N07 | H071 | 34.2° | 25.0° |
C03 | S02 | O18 | C17 | 109.9° | 109.4° |
C03 | S02 | C17 | H172 | 59.2° | 174.1° |
C03 | S02 | C17 | H171 | 177.7° | 65.6° |
S02 | C03 | H032 | H031 | 118.1° | 120.1° |
S02 | C03 | C04 | H041 | 174.0° | 56.5° |
S02 | C03 | C04 | H042 | 67.7° | 176.3° |
O18 | S02 | C17 | H172 | 175.7° | 71.6° |
O18 | S02 | C17 | H171 | 65.8° | 48.7° |
O18 | S02 | C03 | H032 | 64.6° | 48.7° |
O18 | S02 | C03 | H031 | 176.7° | 71.4° |
S02 | C17 | H172 | H171 | 117.7° | 120.3° |
C17 | S02 | C03 | H032 | 180.0° | 65.6° |
C17 | S02 | C03 | H031 | 61.2° | 174.2° |
S02 | C17 | C06 | H061 | 174.3° | 56.5° |
N16 | C08 | C09 | C13 | 0.1° | 0.8° |
C08 | N16 | C15 | H151 | 179.8° | 179.7° |
N16 | C08 | N07 | H071 | 126.3° | 180.0° |
C13 | C09 | C10 | H101 | 180.0° | 179.5° |
C09 | C13 | N12 | H121 | 180.0° | 180.0° |
H172 | C17 | C06 | H061 | 53.6° | 63.3° |
H171 | C17 | C06 | H061 | 64.9° | 176.4° |
H111 | C11 | C10 | H101 | 0.1° | 0.0° |
H111 | C11 | N12 | H121 | 0.1° | 0.2° |
H032 | C03 | C04 | H041 | 65.4° | 176.3° |
H032 | C03 | C04 | H042 | 52.9° | 63.8° |
H031 | C03 | C04 | H041 | 53.4° | 63.4° |
H031 | C03 | C04 | H042 | 171.7° | 56.5° |
H041 | C04 | C05 | H052 | 40.1° | 70.1° |
H041 | C04 | C05 | H051 | 78.3° | 170.4° |
H042 | C04 | C05 | H052 | 158.4° | 49.6° |
H042 | C04 | C05 | H051 | 40.0° | 69.8° |
H052 | C05 | C06 | H061 | 39.5° | 70.2° |
H051 | C05 | C06 | H061 | 78.9° | 170.5° |
H061 | C06 | N07 | H071 | 84.0° | 144.8° |