95D
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C27 | C28 | doub | 1.39Å | 1.38Å | Aromatic |
C27 | C24 | sing | 1.37Å | 1.38Å | Aromatic |
C28 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C24 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
C23 | C17 | sing | 1.51Å | 1.52Å | |
C23 | O20 | sing | 1.43Å | 1.42Å | |
N12 | C7 | doub | 1.30Å | 1.31Å | Aromatic |
N12 | C14 | sing | 1.32Å | 1.38Å | Aromatic |
N11 | C7 | sing | 1.39Å | 1.38Å | |
N11 | C10 | sing | 1.35Å | 1.40Å | |
C18 | O20 | sing | 1.36Å | 1.36Å | |
C18 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
C17 | N26 | sing | 1.35Å | 1.32Å | |
C17 | O21 | doub | 1.21Å | 1.24Å | |
N6 | C10 | sing | 1.35Å | 1.39Å | |
N6 | S1 | sing | 1.66Å | 1.64Å | |
O15 | S1 | doub | 1.42Å | 1.43Å | |
C3 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
C3 | C2 | sing | 1.47Å | 1.43Å | Aromatic |
C7 | S8 | sing | 1.71Å | 1.73Å | Aromatic |
C14 | C13 | doub | 1.34Å | 1.34Å | Aromatic |
C9 | N4 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | O19 | doub | 1.22Å | 1.23Å | |
S1 | C2 | sing | 1.76Å | 1.67Å | |
S1 | O16 | doub | 1.42Å | 1.43Å | |
C2 | C5 | doub | 1.34Å | 1.37Å | Aromatic |
C13 | S8 | sing | 1.76Å | 1.71Å | Aromatic |
C13 | BR22 | sing | 1.89Å | 1.87Å | |
N4 | C5 | sing | 1.37Å | 1.36Å | Aromatic |
N4 | C25 | sing | 1.46Å | 1.44Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C24 | H2 | sing | 1.08Å | 1.08Å | |
C28 | H3 | sing | 1.08Å | 1.08Å | |
C14 | H4 | sing | 1.08Å | 1.08Å | |
C23 | H5 | sing | 1.09Å | 1.10Å | |
C23 | H6 | sing | 1.09Å | 1.10Å | |
C25 | H7 | sing | 1.09Å | 1.10Å | |
C25 | H8 | sing | 1.09Å | 1.10Å | |
C25 | H9 | sing | 1.09Å | 1.10Å | |
C27 | H10 | sing | 1.08Å | 1.08Å | |
N11 | H11 | sing | 0.97Å | 1.00Å | |
N26 | H12 | sing | 0.97Å | 1.00Å | |
N26 | H13 | sing | 0.97Å | 1.00Å | |
N6 | H14 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C28 | C27 | C24 | 120.7° | 120.6° |
C27 | C28 | C18 | 119.8° | 120.6° |
C27 | C28 | H3 | 120.1° | 119.7° |
C28 | C27 | H10 | 119.6° | 119.7° |
C27 | C24 | C3 | 120.4° | 119.9° |
C27 | C24 | H2 | 119.8° | 120.0° |
C24 | C27 | H10 | 119.6° | 119.8° |
C28 | C18 | O20 | 122.9° | 120.2° |
C28 | C18 | C9 | 119.8° | 119.7° |
C18 | C28 | H3 | 120.1° | 119.7° |
C24 | C3 | C9 | 118.9° | 120.0° |
C24 | C3 | C2 | 131.0° | 134.0° |
C3 | C24 | H2 | 119.8° | 120.1° |
C17 | C23 | O20 | 107.2° | 109.5° |
C23 | C17 | N26 | 116.8° | 120.1° |
C23 | C17 | O21 | 120.2° | 120.0° |
C17 | C23 | H5 | 110.0° | 109.5° |
C17 | C23 | H6 | 110.0° | 109.4° |
C23 | O20 | C18 | 116.6° | 117.0° |
O20 | C23 | H5 | 110.0° | 109.5° |
O20 | C23 | H6 | 110.0° | 109.5° |
C7 | N12 | C14 | 109.8° | 116.9° |
N12 | C7 | N11 | 120.8° | 124.9° |
N12 | C7 | S8 | 115.6° | 110.1° |
N12 | C14 | C13 | 115.0° | 114.5° |
N12 | C14 | H4 | 122.5° | 122.8° |
C7 | N11 | C10 | 123.3° | 120.0° |
N11 | C7 | S8 | 123.5° | 124.9° |
C7 | N11 | H11 | 118.4° | 120.0° |
N11 | C10 | N6 | 117.1° | 120.0° |
N11 | C10 | O19 | 122.0° | 120.0° |
C10 | N11 | H11 | 118.3° | 119.9° |
O20 | C18 | C9 | 117.3° | 120.1° |
C18 | C9 | C3 | 120.4° | 119.3° |
C18 | C9 | N4 | 133.0° | 133.5° |
N26 | C17 | O21 | 123.0° | 119.9° |
C17 | N26 | H12 | 120.0° | 120.1° |
C17 | N26 | H13 | 120.0° | 120.0° |
C10 | N6 | S1 | 122.1° | 120.0° |
N6 | C10 | O19 | 120.8° | 120.0° |
C10 | N6 | H14 | 119.0° | 120.0° |
N6 | S1 | O15 | 99.3° | 106.4° |
N6 | S1 | C2 | 109.8° | 107.2° |
N6 | S1 | O16 | 104.1° | 106.4° |
S1 | N6 | H14 | 118.9° | 120.0° |
O15 | S1 | C2 | 112.0° | 106.4° |
O15 | S1 | O16 | 117.8° | 123.2° |
C9 | C3 | C2 | 110.1° | 106.0° |
C3 | C9 | N4 | 106.6° | 107.2° |
C3 | C2 | S1 | 128.2° | 126.5° |
C3 | C2 | C5 | 102.5° | 107.0° |
C7 | S8 | C13 | 87.7° | 90.4° |
C14 | C13 | S8 | 111.9° | 108.1° |
C14 | C13 | BR22 | 128.1° | 125.9° |
C13 | C14 | H4 | 122.5° | 122.7° |
C9 | N4 | C5 | 107.3° | 109.8° |
C9 | N4 | C25 | 128.3° | 125.1° |
C2 | S1 | O16 | 112.4° | 106.4° |
S1 | C2 | C5 | 129.3° | 126.5° |
C2 | C5 | N4 | 113.5° | 109.9° |
C2 | C5 | H1 | 123.2° | 125.0° |
S8 | C13 | BR22 | 120.0° | 126.0° |
C5 | N4 | C25 | 124.4° | 125.1° |
N4 | C5 | H1 | 123.2° | 125.0° |
N4 | C25 | H7 | 109.5° | 109.5° |
N4 | C25 | H8 | 109.4° | 109.5° |
N4 | C25 | H9 | 109.5° | 109.5° |
H5 | C23 | H6 | 109.5° | 109.5° |
H7 | C25 | H8 | 109.5° | 109.4° |
H7 | C25 | H9 | 109.5° | 109.5° |
H8 | C25 | H9 | 109.4° | 109.5° |
H12 | N26 | H13 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C28 | C27 | C24 | H10 | 180.0° | 179.8° |
C27 | C28 | C18 | H3 | 180.0° | 180.0° |
C28 | C27 | C24 | C3 | 0.9° | 0.2° |
C27 | C28 | C18 | O20 | 179.8° | 179.9° |
C27 | C28 | C18 | C9 | 0.4° | 0.0° |
C28 | C27 | C24 | H2 | 179.1° | 180.0° |
C24 | C27 | C28 | C18 | 0.7° | 0.1° |
C27 | C24 | C3 | H2 | 180.0° | 179.9° |
C27 | C24 | C3 | C9 | 0.8° | 0.1° |
C27 | C24 | C3 | C2 | 179.8° | 179.9° |
C24 | C27 | C28 | H3 | 179.3° | 179.9° |
C28 | C18 | O20 | C23 | 25.7° | 0.1° |
C28 | C18 | O20 | C9 | 179.5° | 180.0° |
C28 | C18 | C9 | C3 | 0.3° | 0.0° |
C28 | C18 | C9 | N4 | 179.4° | 179.7° |
C18 | C28 | C27 | H10 | 179.3° | 179.9° |
C24 | C3 | C9 | C18 | 0.5° | 0.0° |
C24 | C3 | C9 | C2 | 179.2° | 180.0° |
C24 | C3 | C9 | N4 | 179.3° | 179.8° |
C24 | C3 | C2 | S1 | 1.6° | 0.0° |
C24 | C3 | C2 | C5 | 179.3° | 180.0° |
C3 | C24 | C27 | H10 | 179.1° | 180.0° |
C17 | C23 | O20 | H5 | 119.6° | 120.0° |
C17 | C23 | O20 | H6 | 119.6° | 120.0° |
C17 | C23 | O20 | C18 | 121.8° | 179.9° |
C23 | C17 | N26 | O21 | 180.0° | 179.9° |
C17 | C23 | H5 | H6 | 121.1° | 119.9° |
C23 | C17 | N26 | H12 | 180.0° | 180.0° |
C23 | C17 | N26 | H13 | 0.0° | 0.1° |
C23 | O20 | C18 | C9 | 153.8° | 180.0° |
O20 | C23 | C17 | N26 | 126.4° | 180.0° |
O20 | C23 | C17 | O21 | 53.6° | 0.0° |
O20 | C23 | H5 | H6 | 121.1° | 120.0° |
N12 | C7 | N11 | S8 | 177.4° | 179.8° |
N12 | C7 | N11 | C10 | 149.3° | 0.3° |
C7 | N12 | C14 | C13 | 1.2° | 0.1° |
N12 | C7 | S8 | C13 | 0.7° | 0.0° |
C7 | N12 | C14 | H4 | 178.8° | 180.0° |
N12 | C7 | N11 | H11 | 30.7° | 179.7° |
C14 | N12 | C7 | N11 | 178.8° | 179.8° |
C14 | N12 | C7 | S8 | 1.2° | 0.1° |
N12 | C14 | C13 | H4 | 180.0° | 179.9° |
N12 | C14 | C13 | S8 | 0.7° | 0.0° |
N12 | C14 | C13 | BR22 | 179.6° | 180.0° |
C7 | N11 | C10 | H11 | 180.0° | 180.0° |
C7 | N11 | C10 | N6 | 179.0° | 179.9° |
C7 | N11 | C10 | O19 | 1.7° | 0.0° |
N11 | C7 | S8 | C13 | 178.2° | 179.8° |
N11 | C10 | N6 | O19 | 179.3° | 179.9° |
N11 | C10 | N6 | S1 | 179.8° | 175.0° |
C10 | N11 | C7 | S8 | 28.1° | 180.0° |
N11 | C10 | N6 | H14 | 0.2° | 5.0° |
O20 | C18 | C9 | C3 | 179.8° | 180.0° |
O20 | C18 | C9 | N4 | 0.1° | 0.3° |
O20 | C18 | C28 | H3 | 0.2° | 0.1° |
C18 | O20 | C23 | H5 | 118.6° | 60.0° |
C18 | O20 | C23 | H6 | 2.1° | 60.0° |
C18 | C9 | C3 | N4 | 179.8° | 179.8° |
C18 | C9 | C3 | C2 | 179.7° | 180.0° |
C18 | C9 | N4 | C5 | 179.8° | 179.9° |
C18 | C9 | N4 | C25 | 1.1° | 0.0° |
C9 | C18 | C28 | H3 | 179.6° | 180.0° |
N26 | C17 | C23 | H5 | 6.7° | 59.9° |
N26 | C17 | C23 | H6 | 114.0° | 60.0° |
C17 | N26 | H12 | H13 | 180.0° | 179.9° |
O21 | C17 | C23 | H5 | 173.3° | 120.0° |
O21 | C17 | C23 | H6 | 66.0° | 120.1° |
O21 | C17 | N26 | H12 | 0.0° | 0.1° |
O21 | C17 | N26 | H13 | 180.0° | 180.0° |
C10 | N6 | S1 | H14 | 180.0° | 179.9° |
C10 | N6 | S1 | O15 | 156.1° | 48.7° |
C10 | N6 | S1 | C2 | 86.3° | 64.9° |
C10 | N6 | S1 | O16 | 34.2° | 178.4° |
N6 | C10 | N11 | H11 | 1.0° | 0.0° |
N6 | S1 | O15 | C2 | 115.9° | 114.1° |
N6 | S1 | O15 | O16 | 111.5° | 123.0° |
N6 | S1 | C2 | C3 | 90.9° | 65.0° |
S1 | N6 | C10 | O19 | 0.9° | 5.2° |
N6 | S1 | C2 | O16 | 115.4° | 113.6° |
N6 | S1 | C2 | C5 | 90.1° | 114.9° |
O15 | S1 | C2 | C3 | 18.4° | 178.6° |
O15 | S1 | C2 | O16 | 135.2° | 132.9° |
O15 | S1 | C2 | C5 | 160.5° | 1.4° |
O15 | S1 | N6 | H14 | 23.9° | 131.3° |
C9 | C3 | C2 | S1 | 179.4° | 179.9° |
C9 | C3 | C2 | C5 | 0.2° | 0.0° |
C3 | C9 | N4 | C5 | 0.1° | 0.4° |
C3 | C9 | N4 | C25 | 179.2° | 179.7° |
C9 | C3 | C24 | H2 | 179.2° | 180.0° |
C2 | C3 | C9 | N4 | 0.1° | 0.2° |
C3 | C2 | S1 | C5 | 178.9° | 179.9° |
C3 | C2 | S1 | O16 | 153.6° | 48.5° |
C3 | C2 | C5 | N4 | 0.3° | 0.2° |
C3 | C2 | C5 | H1 | 179.7° | 180.0° |
C2 | C3 | C24 | H2 | 0.2° | 0.1° |
C7 | S8 | C13 | C14 | 0.1° | 0.0° |
C7 | S8 | C13 | BR22 | 179.7° | 180.0° |
S8 | C7 | N11 | H11 | 151.9° | 0.1° |
C14 | C13 | S8 | BR22 | 179.7° | 180.0° |
C9 | N4 | C5 | C2 | 0.2° | 0.4° |
C9 | N4 | C5 | C25 | 179.1° | 179.9° |
C9 | N4 | C5 | H1 | 179.7° | 179.9° |
C9 | N4 | C25 | H7 | 180.0° | 90.0° |
C9 | N4 | C25 | H8 | 60.0° | 150.0° |
C9 | N4 | C25 | H9 | 60.0° | 30.0° |
O19 | C10 | N11 | H11 | 178.3° | 179.9° |
O19 | C10 | N6 | H14 | 179.2° | 174.9° |
S1 | C2 | C5 | N4 | 179.4° | 179.8° |
S1 | C2 | C5 | H1 | 0.5° | 0.1° |
C2 | S1 | N6 | H14 | 93.7° | 115.2° |
O16 | S1 | C2 | C5 | 25.3° | 131.5° |
O16 | S1 | N6 | H14 | 145.8° | 1.7° |
C2 | C5 | N4 | H1 | 180.0° | 179.7° |
C2 | C5 | N4 | C25 | 179.4° | 179.7° |
S8 | C13 | C14 | H4 | 179.3° | 179.9° |
BR22 | C13 | C14 | H4 | 0.4° | 0.1° |
C5 | N4 | C25 | H7 | 1.0° | 90.1° |
C5 | N4 | C25 | H8 | 119.0° | 29.9° |
C5 | N4 | C25 | H9 | 121.1° | 149.8° |
C25 | N4 | C5 | H1 | 0.6° | 0.0° |
N4 | C25 | H7 | H8 | 120.0° | 120.0° |
N4 | C25 | H7 | H9 | 120.0° | 120.0° |
N4 | C25 | H8 | H9 | 120.0° | 120.0° |
H2 | C24 | C27 | H10 | 0.9° | 0.1° |
H3 | C28 | C27 | H10 | 0.7° | 0.1° |
H7 | C25 | H8 | H9 | 120.0° | 120.0° |