4IO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O15 | N14 | doub | 1.22Å | 1.40Å | |
C21 | C20 | doub | 1.34Å | 1.38Å | Aromatic |
C21 | C22 | sing | 1.47Å | 1.41Å | Aromatic |
C20 | N07 | sing | 1.37Å | 1.33Å | Aromatic |
O16 | N14 | sing | 1.22Å | 1.18Å | |
N14 | C13 | sing | 1.48Å | 1.44Å | |
C22 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
C22 | C06 | sing | 1.41Å | 1.37Å | Aromatic |
C17 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
C23 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
N07 | C06 | sing | 1.37Å | 1.37Å | Aromatic |
N07 | S08 | sing | 1.66Å | 1.70Å | |
O18 | S08 | doub | 1.42Å | 1.47Å | |
C06 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
O01 | C02 | doub | 1.22Å | 1.19Å | |
S08 | C09 | sing | 1.76Å | 1.81Å | |
S08 | O19 | doub | 1.42Å | 1.47Å | |
C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C03 | C02 | sing | 1.47Å | 1.52Å | |
C03 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C05 | C04 | sing | 1.36Å | 1.39Å | Aromatic |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C04 | H041 | sing | 1.08Å | 1.08Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C02 | O1 | sing | 1.35Å | 40.35Å | |
O1 | C2 | sing | 1.36Å | 0.00Å | |
C2 | C3 | sing | 1.39Å | 0.00Å | Aromatic |
C3 | N1 | doub | 1.32Å | 0.00Å | Aromatic |
N1 | C5 | sing | 1.32Å | 0.00Å | Aromatic |
C5 | C6 | doub | 1.38Å | 0.00Å | Aromatic |
C6 | C7 | sing | 1.39Å | 0.00Å | Aromatic |
C7 | C2 | doub | 1.39Å | 0.00Å | Aromatic |
C6 | CL1 | sing | 1.74Å | 0.00Å | |
C3 | H2 | sing | 1.08Å | 0.00Å | |
C5 | H3 | sing | 1.08Å | 0.00Å | |
C7 | H4 | sing | 1.08Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O15 | N14 | O16 | 121.0° | 120.0° |
O15 | N14 | C13 | 118.8° | 120.0° |
C20 | C21 | C22 | 107.5° | 106.9° |
C21 | C20 | N07 | 107.5° | 109.9° |
C21 | C20 | H201 | 126.2° | 125.0° |
C20 | C21 | H211 | 126.3° | 126.5° |
C21 | C22 | C23 | 133.3° | 133.9° |
C21 | C22 | C06 | 106.8° | 106.0° |
C22 | C21 | H211 | 126.3° | 126.6° |
C20 | N07 | C06 | 110.8° | 110.0° |
C20 | N07 | S08 | 124.6° | 125.0° |
N07 | C20 | H201 | 126.2° | 125.0° |
O16 | N14 | C13 | 120.2° | 120.0° |
N14 | C13 | C17 | 119.1° | 120.0° |
N14 | C13 | C12 | 120.4° | 120.0° |
C23 | C22 | C06 | 119.8° | 120.1° |
C22 | C23 | C03 | 119.8° | 119.4° |
C22 | C23 | H231 | 120.1° | 120.4° |
C22 | C06 | N07 | 107.4° | 107.1° |
C22 | C06 | C05 | 120.5° | 119.7° |
C13 | C17 | C09 | 119.5° | 120.0° |
C17 | C13 | C12 | 120.5° | 120.0° |
C13 | C17 | H171 | 120.3° | 120.1° |
C17 | C09 | S08 | 119.7° | 120.0° |
C17 | C09 | C10 | 120.4° | 120.0° |
C09 | C17 | H171 | 120.2° | 119.9° |
C23 | C03 | C02 | 118.8° | 120.0° |
C23 | C03 | C04 | 120.5° | 120.0° |
C03 | C23 | H231 | 120.1° | 120.3° |
C13 | C12 | C11 | 119.8° | 120.0° |
C13 | C12 | H121 | 120.1° | 120.0° |
C06 | N07 | S08 | 124.6° | 125.0° |
N07 | C06 | C05 | 132.1° | 133.2° |
N07 | S08 | O18 | 112.3° | 106.4° |
N07 | S08 | C09 | 105.4° | 107.2° |
N07 | S08 | O19 | 113.1° | 106.4° |
O18 | S08 | C09 | 111.7° | 106.4° |
O18 | S08 | O19 | 102.5° | 123.2° |
C06 | C05 | C04 | 119.7° | 120.2° |
C06 | C05 | H051 | 120.2° | 119.9° |
O01 | C02 | C03 | 118.6° | 120.0° |
O01 | C02 | O1 | 87.0° | 120.0° |
C09 | S08 | O19 | 112.1° | 106.4° |
S08 | C09 | C10 | 119.9° | 120.0° |
C09 | C10 | C11 | 119.9° | 120.0° |
C09 | C10 | H101 | 120.1° | 120.0° |
C12 | C11 | C10 | 120.0° | 120.0° |
C12 | C11 | H111 | 120.0° | 120.0° |
C11 | C12 | H121 | 120.1° | 120.0° |
C02 | C03 | C04 | 120.6° | 120.0° |
C03 | C02 | O1 | 68.4° | 120.0° |
C03 | C04 | C05 | 119.6° | 120.7° |
C03 | C04 | H041 | 120.2° | 119.6° |
C11 | C10 | H101 | 120.1° | 120.0° |
C10 | C11 | H111 | 120.0° | 120.0° |
C05 | C04 | H041 | 120.2° | 119.7° |
C04 | C05 | H051 | 120.1° | 119.9° |
C02 | O1 | C2 | 90.0° | 117.0° |
O1 | C2 | C3 | 90.0° | 120.5° |
O1 | C2 | C7 | 90.0° | 120.5° |
C2 | C3 | N1 | 90.0° | 120.7° |
C3 | C2 | C7 | 90.0° | 119.1° |
C2 | C3 | H2 | 90.0° | 119.6° |
C3 | N1 | C5 | 90.0° | 121.8° |
N1 | C3 | H2 | 90.0° | 119.7° |
N1 | C5 | C6 | 90.0° | 120.9° |
N1 | C5 | H3 | 90.0° | 119.5° |
C5 | C6 | C7 | 90.0° | 119.2° |
C5 | C6 | CL1 | 90.0° | 120.4° |
C6 | C5 | H3 | 90.0° | 119.6° |
C6 | C7 | C2 | 90.0° | 118.4° |
C7 | C6 | CL1 | 90.0° | 120.5° |
C6 | C7 | H4 | 90.0° | 120.8° |
C2 | C7 | H4 | 90.0° | 120.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O15 | N14 | O16 | C13 | 179.9° | 180.0° |
O15 | N14 | C13 | C17 | 11.2° | 179.5° |
O15 | N14 | C13 | C12 | 168.8° | 0.0° |
C20 | C21 | C22 | H211 | 180.0° | 179.9° |
C21 | C20 | N07 | H201 | 180.0° | 179.7° |
C20 | C21 | C22 | C23 | 179.8° | 180.0° |
C20 | C21 | C22 | C06 | 0.1° | 0.0° |
C21 | C20 | N07 | C06 | 0.8° | 0.1° |
C21 | C20 | N07 | S08 | 179.0° | 179.7° |
C22 | C21 | C20 | N07 | 0.5° | 0.0° |
C21 | C22 | C23 | C06 | 179.9° | 180.0° |
C21 | C22 | C23 | C03 | 179.7° | 179.9° |
C21 | C22 | C06 | N07 | 0.5° | 0.0° |
C21 | C22 | C06 | C05 | 180.0° | 179.9° |
C22 | C21 | C20 | H201 | 179.5° | 179.7° |
C21 | C22 | C23 | H231 | 0.2° | 0.0° |
C20 | N07 | C06 | C22 | 0.9° | 0.0° |
C20 | N07 | C06 | S08 | 178.2° | 179.8° |
C20 | N07 | S08 | O18 | 36.1° | 1.5° |
C20 | N07 | C06 | C05 | 179.8° | 179.9° |
C20 | N07 | S08 | C09 | 85.7° | 115.0° |
C20 | N07 | S08 | O19 | 151.5° | 131.4° |
N07 | C20 | C21 | H211 | 179.5° | 179.9° |
O16 | N14 | C13 | C17 | 168.9° | 0.5° |
O16 | N14 | C13 | C12 | 11.1° | 180.0° |
N14 | C13 | C17 | C12 | 179.9° | 179.5° |
N14 | C13 | C17 | C09 | 179.5° | 179.8° |
N14 | C13 | C12 | C11 | 179.8° | 180.0° |
N14 | C13 | C17 | H171 | 0.5° | 0.5° |
N14 | C13 | C12 | H121 | 0.1° | 0.5° |
C22 | C23 | C03 | H231 | 180.0° | 179.9° |
C23 | C22 | C06 | N07 | 179.4° | 180.0° |
C23 | C22 | C06 | C05 | 0.0° | 0.1° |
C22 | C23 | C03 | C02 | 179.8° | 180.0° |
C22 | C23 | C03 | C04 | 0.2° | 0.1° |
C23 | C22 | C21 | H211 | 0.2° | 0.1° |
C06 | C22 | C23 | C03 | 0.4° | 0.1° |
C22 | C06 | N07 | C05 | 179.3° | 179.9° |
C22 | C06 | N07 | S08 | 179.1° | 179.7° |
C22 | C06 | C05 | C04 | 0.4° | 0.0° |
C06 | C22 | C21 | H211 | 179.9° | 179.9° |
C22 | C06 | C05 | H051 | 179.6° | 180.0° |
C06 | C22 | C23 | H231 | 179.7° | 180.0° |
C13 | C17 | C09 | H171 | 180.0° | 179.2° |
C13 | C17 | C09 | S08 | 179.6° | 179.4° |
C13 | C17 | C09 | C10 | 0.9° | 0.5° |
C17 | C13 | C12 | C11 | 0.1° | 0.5° |
C17 | C13 | C12 | H121 | 179.9° | 180.0° |
C09 | C17 | C13 | C12 | 0.5° | 0.7° |
C17 | C09 | S08 | N07 | 95.4° | 90.0° |
C17 | C09 | S08 | O18 | 26.8° | 156.5° |
C17 | C09 | S08 | C10 | 178.7° | 179.9° |
C17 | C09 | S08 | O19 | 141.2° | 23.6° |
C17 | C09 | C10 | C11 | 1.1° | 0.0° |
C17 | C09 | C10 | H101 | 178.9° | 179.8° |
C23 | C03 | C02 | O01 | 9.6° | 0.1° |
C23 | C03 | C02 | C04 | 180.0° | 179.9° |
C23 | C03 | C04 | C05 | 0.2° | 0.0° |
C23 | C03 | C04 | H041 | 179.8° | 180.0° |
C23 | C03 | C02 | O1 | 64.1° | 180.0° |
C13 | C12 | C11 | H121 | 180.0° | 179.5° |
C13 | C12 | C11 | C10 | 0.2° | 0.1° |
C12 | C13 | C17 | H171 | 179.5° | 180.0° |
C13 | C12 | C11 | H111 | 179.8° | 180.0° |
C06 | N07 | S08 | O18 | 145.9° | 178.8° |
C06 | N07 | S08 | C09 | 92.3° | 65.3° |
C06 | N07 | S08 | O19 | 30.5° | 48.3° |
N07 | C06 | C05 | C04 | 179.6° | 179.9° |
C06 | N07 | C20 | H201 | 179.2° | 179.7° |
N07 | C06 | C05 | H051 | 0.4° | 0.1° |
N07 | S08 | O18 | C09 | 118.2° | 114.1° |
N07 | S08 | O18 | O19 | 121.6° | 123.0° |
S08 | N07 | C06 | C05 | 1.6° | 0.2° |
N07 | S08 | C09 | O19 | 123.4° | 113.6° |
N07 | S08 | C09 | C10 | 83.3° | 90.0° |
S08 | N07 | C20 | H201 | 1.0° | 0.0° |
O18 | S08 | C09 | O19 | 114.4° | 132.9° |
O18 | S08 | C09 | C10 | 154.5° | 23.6° |
C06 | C05 | C04 | C03 | 0.5° | 0.0° |
C06 | C05 | C04 | H051 | 180.0° | 180.0° |
C06 | C05 | C04 | H041 | 179.5° | 180.0° |
O01 | C02 | C03 | O1 | 73.7° | 179.9° |
O01 | C02 | C03 | C04 | 170.3° | 180.0° |
O01 | C02 | O1 | C2 | 90.0° | 5.0° |
S08 | C09 | C10 | C11 | 179.8° | 179.9° |
S08 | C09 | C10 | H101 | 0.3° | 0.3° |
S08 | C09 | C17 | H171 | 0.4° | 0.2° |
O19 | S08 | C09 | C10 | 40.1° | 156.5° |
C09 | C10 | C11 | C12 | 0.7° | 0.2° |
C09 | C10 | C11 | H101 | 180.0° | 179.8° |
C10 | C09 | C17 | H171 | 179.1° | 179.7° |
C09 | C10 | C11 | H111 | 179.3° | 179.7° |
C12 | C11 | C10 | H111 | 180.0° | 179.9° |
C12 | C11 | C10 | H101 | 179.3° | 180.0° |
C02 | C03 | C04 | C05 | 179.8° | 179.9° |
C02 | C03 | C04 | H041 | 0.2° | 0.1° |
C02 | C03 | C23 | H231 | 0.2° | 0.1° |
C03 | C02 | O1 | C2 | 90.0° | 175.1° |
C03 | C04 | C05 | H041 | 180.0° | 180.0° |
C03 | C04 | C05 | H051 | 179.5° | 180.0° |
C04 | C03 | C23 | H231 | 179.8° | 180.0° |
C04 | C03 | C02 | O1 | 116.0° | 0.1° |
C10 | C11 | C12 | H121 | 179.8° | 179.5° |
H101 | C10 | C11 | H111 | 0.7° | 0.1° |
H201 | C20 | C21 | H211 | 0.5° | 0.4° |
H041 | C04 | C05 | H051 | 0.5° | 0.0° |
H111 | C11 | C12 | H121 | 0.2° | 0.5° |
C02 | O1 | C2 | C3 | 90.0° | 102.9° |
C02 | O1 | C2 | C7 | 90.0° | 76.8° |
O1 | C2 | C3 | C7 | 90.0° | 179.7° |
O1 | C2 | C3 | N1 | 90.0° | 180.0° |
O1 | C2 | C7 | C6 | 90.0° | 179.8° |
O1 | C2 | C3 | H2 | 90.0° | 0.1° |
O1 | C2 | C7 | H4 | 90.0° | 0.3° |
C2 | C3 | N1 | H2 | 90.0° | 179.9° |
C2 | C3 | N1 | C5 | 90.0° | 0.1° |
C3 | C2 | C7 | C6 | 90.0° | 0.5° |
C3 | C2 | C7 | H4 | 90.0° | 180.0° |
C3 | N1 | C5 | C6 | 90.0° | 0.0° |
N1 | C3 | C2 | C7 | 90.0° | 0.3° |
C3 | N1 | C5 | H3 | 90.0° | 180.0° |
N1 | C5 | C6 | H3 | 90.0° | 180.0° |
N1 | C5 | C6 | C7 | 90.0° | 0.2° |
N1 | C5 | C6 | CL1 | 90.0° | 180.0° |
C5 | N1 | C3 | H2 | 90.0° | 180.0° |
C5 | C6 | C7 | CL1 | 90.0° | 179.8° |
C5 | C6 | C7 | C2 | 90.0° | 0.5° |
C5 | C6 | C7 | H4 | 90.0° | 180.0° |
C6 | C7 | C2 | H4 | 90.0° | 179.5° |
C7 | C6 | C5 | H3 | 90.0° | 179.8° |
C2 | C7 | C6 | CL1 | 90.0° | 179.7° |
C7 | C2 | C3 | H2 | 90.0° | 179.7° |
CL1 | C6 | C5 | H3 | 90.0° | 0.0° |
CL1 | C6 | C7 | H4 | 90.0° | 0.3° |