GV3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | N4 | sing | 1.46Å | 1.46Å | |
C12 | C11 | sing | 1.53Å | 1.52Å | |
N7 | C | sing | 1.38Å | 1.34Å | |
N4 | C13 | sing | 1.38Å | 1.34Å | |
C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C11 | C10 | sing | 1.53Å | 1.50Å | |
N5 | C13 | sing | 1.38Å | 1.38Å | |
N5 | C14 | sing | 1.40Å | 1.41Å | |
C13 | N6 | doub | 1.30Å | 1.30Å | |
C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
N3 | C1 | sing | 1.35Å | 1.39Å | Aromatic |
N3 | C4 | doub | 1.30Å | 1.31Å | Aromatic |
C | C1 | doub | 1.41Å | 1.41Å | Aromatic |
C | N1 | sing | 1.33Å | 1.35Å | Aromatic |
C1 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
N1 | C3 | doub | 1.32Å | 1.33Å | Aromatic |
C10 | S | sing | 1.81Å | 1.82Å | |
C4 | N2 | sing | 1.36Å | 1.37Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
S | C9 | sing | 1.81Å | 1.81Å | |
C2 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
C2 | N | doub | 1.33Å | 1.34Å | Aromatic |
C3 | N | sing | 1.32Å | 1.33Å | Aromatic |
N2 | C5 | sing | 1.47Å | 1.45Å | |
O | C5 | sing | 1.45Å | 1.41Å | |
O | C8 | sing | 1.44Å | 1.44Å | |
C9 | C8 | sing | 1.53Å | 1.52Å | |
C5 | C6 | sing | 1.55Å | 1.53Å | |
C8 | C7 | sing | 1.54Å | 1.53Å | |
C6 | C7 | sing | 1.55Å | 1.54Å | |
C6 | O2 | sing | 1.43Å | 1.42Å | |
C7 | O1 | sing | 1.43Å | 1.42Å | |
C7 | H1 | sing | 1.09Å | 1.10Å | |
C8 | H2 | sing | 1.09Å | 1.10Å | |
C9 | H3 | sing | 1.09Å | 1.10Å | |
C9 | H4 | sing | 1.09Å | 1.10Å | |
O1 | H5 | sing | 0.97Å | 0.95Å | |
C5 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H7 | sing | 1.09Å | 1.10Å | |
C4 | H8 | sing | 1.08Å | 1.08Å | |
C3 | H9 | sing | 1.08Å | 1.08Å | |
N4 | H10 | sing | 0.97Å | 1.00Å | |
O2 | H11 | sing | 0.97Å | 0.95Å | |
N7 | H12 | sing | 0.97Å | 1.00Å | |
N7 | H13 | sing | 0.97Å | 1.00Å | |
C10 | H14 | sing | 1.09Å | 1.10Å | |
C10 | H15 | sing | 1.09Å | 1.10Å | |
C11 | H16 | sing | 1.09Å | 1.10Å | |
C11 | H17 | sing | 1.09Å | 1.10Å | |
C12 | H18 | sing | 1.09Å | 1.10Å | |
C12 | H19 | sing | 1.09Å | 1.10Å | |
N6 | H20 | sing | 0.97Å | 1.00Å | |
N5 | H21 | sing | 0.97Å | 1.00Å | |
C19 | H22 | sing | 1.08Å | 1.08Å | |
C18 | H23 | sing | 1.08Å | 1.08Å | |
C17 | H24 | sing | 1.08Å | 1.08Å | |
C16 | H25 | sing | 1.08Å | 1.08Å | |
C15 | H26 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N4 | C12 | C11 | 117.2° | 109.5° |
C12 | N4 | C13 | 126.3° | 120.1° |
C12 | N4 | H10 | 116.8° | 120.0° |
N4 | C12 | H18 | 107.5° | 109.5° |
N4 | C12 | H19 | 107.5° | 109.4° |
C12 | C11 | C10 | 119.5° | 109.4° |
C12 | C11 | H16 | 106.9° | 109.5° |
C12 | C11 | H17 | 106.9° | 109.5° |
C11 | C12 | H18 | 107.5° | 109.5° |
C11 | C12 | H19 | 107.5° | 109.5° |
N7 | C | C1 | 123.7° | 120.8° |
N7 | C | N1 | 118.6° | 120.8° |
C | N7 | H12 | 109.5° | 120.0° |
C | N7 | H13 | 109.5° | 120.0° |
N4 | C13 | N5 | 119.1° | 120.0° |
N4 | C13 | N6 | 121.6° | 120.0° |
C13 | N4 | H10 | 116.9° | 119.9° |
C18 | C19 | C14 | 120.0° | 119.9° |
C19 | C18 | C17 | 120.5° | 120.1° |
C18 | C19 | H22 | 120.0° | 120.0° |
C19 | C18 | H23 | 119.8° | 120.0° |
C19 | C14 | N5 | 123.4° | 120.1° |
C19 | C14 | C15 | 119.3° | 119.8° |
C14 | C19 | H22 | 120.0° | 120.0° |
C11 | C10 | S | 112.4° | 109.5° |
C11 | C10 | H14 | 108.7° | 109.5° |
C11 | C10 | H15 | 108.8° | 109.5° |
C10 | C11 | H16 | 106.9° | 109.5° |
C10 | C11 | H17 | 106.9° | 109.5° |
C13 | N5 | C14 | 125.4° | 120.0° |
N5 | C13 | N6 | 119.1° | 120.0° |
C13 | N5 | H21 | 117.3° | 119.9° |
N5 | C14 | C15 | 117.3° | 120.1° |
C14 | N5 | H21 | 117.3° | 120.0° |
C13 | N6 | H20 | 112.0° | 120.0° |
C18 | C17 | C16 | 119.7° | 120.1° |
C17 | C18 | H23 | 119.7° | 119.9° |
C18 | C17 | H24 | 120.1° | 119.9° |
C14 | C15 | C16 | 120.0° | 119.9° |
C14 | C15 | H26 | 120.0° | 120.0° |
C1 | N3 | C4 | 103.8° | 109.4° |
N3 | C1 | C | 132.3° | 134.7° |
N3 | C1 | C2 | 110.7° | 107.2° |
N3 | C4 | N2 | 114.1° | 110.0° |
N3 | C4 | H8 | 123.0° | 125.0° |
C1 | C | N1 | 117.6° | 118.5° |
C | C1 | C2 | 117.0° | 118.2° |
C | N1 | C3 | 118.8° | 121.2° |
C1 | C2 | N2 | 105.7° | 106.0° |
C1 | C2 | N | 126.7° | 119.1° |
N1 | C3 | N | 128.8° | 122.5° |
N1 | C3 | H9 | 115.6° | 118.8° |
C10 | S | C9 | 98.1° | 103.0° |
S | C10 | H14 | 108.8° | 109.4° |
S | C10 | H15 | 108.7° | 109.5° |
C4 | N2 | C2 | 105.7° | 107.4° |
C4 | N2 | C5 | 125.6° | 126.3° |
N2 | C4 | H8 | 123.0° | 125.0° |
C17 | C16 | C15 | 120.4° | 120.1° |
C16 | C17 | H24 | 120.1° | 120.0° |
C17 | C16 | H25 | 119.8° | 119.9° |
C15 | C16 | H25 | 119.8° | 120.0° |
C16 | C15 | H26 | 120.0° | 120.0° |
S | C9 | C8 | 116.0° | 109.5° |
S | C9 | H3 | 107.8° | 109.5° |
S | C9 | H4 | 107.8° | 109.5° |
N2 | C2 | N | 127.6° | 134.9° |
C2 | N2 | C5 | 128.6° | 126.3° |
C2 | N | C3 | 111.1° | 120.6° |
N | C3 | H9 | 115.6° | 118.7° |
N2 | C5 | O | 108.0° | 110.7° |
N2 | C5 | C6 | 114.6° | 110.6° |
N2 | C5 | H6 | 109.7° | 110.5° |
C5 | O | C8 | 107.8° | 106.9° |
O | C5 | C6 | 105.4° | 103.5° |
O | C5 | H6 | 110.3° | 110.7° |
O | C8 | C9 | 105.5° | 110.0° |
O | C8 | C7 | 107.4° | 107.3° |
O | C8 | H2 | 110.3° | 109.9° |
C9 | C8 | C7 | 115.5° | 109.9° |
C9 | C8 | H2 | 109.2° | 109.8° |
C8 | C9 | H3 | 107.8° | 109.5° |
C8 | C9 | H4 | 107.8° | 109.5° |
C5 | C6 | C7 | 102.2° | 102.1° |
C5 | C6 | O2 | 110.6° | 110.9° |
C6 | C5 | H6 | 108.7° | 110.6° |
C5 | C6 | H7 | 110.4° | 110.9° |
C8 | C7 | C6 | 104.0° | 104.3° |
C8 | C7 | O1 | 108.1° | 110.5° |
C8 | C7 | H1 | 109.4° | 110.5° |
C7 | C8 | H2 | 109.0° | 109.9° |
C7 | C6 | O2 | 111.1° | 111.0° |
C6 | C7 | O1 | 114.5° | 110.5° |
C6 | C7 | H1 | 109.4° | 110.5° |
C7 | C6 | H7 | 110.2° | 110.9° |
O2 | C6 | H7 | 111.9° | 110.8° |
C6 | O2 | H11 | 109.5° | 114.0° |
O1 | C7 | H1 | 111.0° | 110.4° |
C7 | O1 | H5 | 109.5° | 114.0° |
H3 | C9 | H4 | 109.5° | 109.5° |
H12 | N7 | H13 | 109.4° | 120.0° |
H14 | C10 | H15 | 109.5° | 109.5° |
H16 | C11 | H17 | 109.5° | 109.5° |
H18 | C12 | H19 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N4 | C12 | C11 | H18 | 121.1° | 120.0° |
N4 | C12 | C11 | H19 | 121.1° | 119.9° |
C12 | N4 | C13 | H10 | 180.0° | 180.0° |
N4 | C12 | C11 | C10 | 30.1° | 180.0° |
C12 | N4 | C13 | N5 | 1.6° | 179.9° |
C12 | N4 | C13 | N6 | 173.5° | 0.0° |
N4 | C12 | C11 | H16 | 151.5° | 60.0° |
N4 | C12 | C11 | H17 | 91.3° | 60.0° |
N4 | C12 | H18 | H19 | 116.5° | 119.9° |
C11 | C12 | N4 | C13 | 63.9° | 180.0° |
C12 | C11 | C10 | H16 | 121.4° | 120.0° |
C12 | C11 | C10 | H17 | 121.4° | 120.0° |
C12 | C11 | C10 | S | 140.7° | 180.0° |
C11 | C12 | N4 | H10 | 116.1° | 0.0° |
C12 | C11 | C10 | H14 | 98.9° | 60.1° |
C12 | C11 | C10 | H15 | 20.3° | 60.0° |
C12 | C11 | H16 | H17 | 115.5° | 120.0° |
C11 | C12 | H18 | H19 | 116.5° | 120.1° |
N7 | C | C1 | N3 | 0.1° | 0.1° |
N7 | C | C1 | N1 | 179.7° | 179.9° |
N7 | C | C1 | C2 | 179.9° | 180.0° |
N7 | C | N1 | C3 | 179.7° | 180.0° |
C | N7 | H12 | H13 | 120.0° | 180.0° |
N4 | C13 | N5 | N6 | 175.2° | 179.9° |
N4 | C13 | N5 | C14 | 175.6° | 6.0° |
C13 | N4 | C12 | H18 | 175.0° | 60.0° |
C13 | N4 | C12 | H19 | 57.2° | 60.0° |
N4 | C13 | N6 | H20 | 175.1° | 174.7° |
N4 | C13 | N5 | H21 | 4.4° | 174.1° |
C18 | C19 | C14 | H22 | 180.0° | 180.0° |
C18 | C19 | C14 | N5 | 178.9° | 180.0° |
C19 | C18 | C17 | H23 | 180.0° | 180.0° |
C18 | C19 | C14 | C15 | 0.4° | 0.2° |
C19 | C18 | C17 | C16 | 0.6° | 0.0° |
C19 | C18 | C17 | H24 | 179.4° | 180.0° |
C19 | C14 | N5 | C13 | 125.4° | 41.1° |
C19 | C14 | N5 | C15 | 179.3° | 179.8° |
C14 | C19 | C18 | C17 | 0.3° | 0.0° |
C19 | C14 | C15 | C16 | 0.9° | 0.5° |
C19 | C14 | N5 | H21 | 54.6° | 138.8° |
C14 | C19 | C18 | H23 | 179.7° | 180.0° |
C19 | C14 | C15 | H26 | 179.2° | 179.7° |
C11 | C10 | S | H14 | 120.4° | 120.0° |
C11 | C10 | S | H15 | 120.4° | 120.0° |
C11 | C10 | S | C9 | 129.3° | 180.0° |
C11 | C10 | H14 | H15 | 118.7° | 120.0° |
C10 | C11 | H16 | H17 | 115.5° | 120.0° |
C10 | C11 | C12 | H18 | 91.0° | 60.0° |
C10 | C11 | C12 | H19 | 151.2° | 60.1° |
C13 | N5 | C14 | H21 | 180.0° | 179.9° |
C13 | N5 | C14 | C15 | 55.2° | 139.1° |
N5 | C13 | N4 | H10 | 178.4° | 0.1° |
N5 | C13 | N6 | H20 | 0.0° | 5.2° |
C14 | N5 | C13 | N6 | 9.2° | 174.0° |
N5 | C14 | C15 | C16 | 178.5° | 179.7° |
N5 | C14 | C19 | H22 | 1.1° | 0.1° |
N5 | C14 | C15 | H26 | 1.5° | 0.1° |
N6 | C13 | N4 | H10 | 6.5° | 180.0° |
N6 | C13 | N5 | H21 | 170.8° | 5.8° |
C18 | C17 | C16 | H24 | 180.0° | 180.0° |
C18 | C17 | C16 | C15 | 0.2° | 0.2° |
C17 | C18 | C19 | H22 | 179.7° | 180.0° |
C18 | C17 | C16 | H25 | 179.8° | 180.0° |
C14 | C15 | C16 | C17 | 0.5° | 0.5° |
C14 | C15 | C16 | H26 | 180.0° | 179.8° |
C15 | C14 | N5 | H21 | 124.7° | 41.0° |
C15 | C14 | C19 | H22 | 179.6° | 179.8° |
C14 | C15 | C16 | H25 | 179.4° | 179.8° |
N3 | C1 | C | C2 | 180.0° | 179.9° |
N3 | C1 | C | N1 | 179.8° | 180.0° |
C1 | N3 | C4 | N2 | 0.7° | 0.0° |
N3 | C1 | C2 | N2 | 0.2° | 0.1° |
N3 | C1 | C2 | N | 179.5° | 180.0° |
C1 | N3 | C4 | H8 | 179.3° | 180.0° |
C4 | N3 | C1 | C | 179.7° | 180.0° |
C4 | N3 | C1 | C2 | 0.3° | 0.0° |
N3 | C4 | N2 | H8 | 180.0° | 180.0° |
N3 | C4 | N2 | C2 | 0.8° | 0.0° |
N3 | C4 | N2 | C5 | 176.3° | 179.9° |
C1 | C | N1 | C3 | 0.6° | 0.1° |
C | C1 | C2 | N2 | 179.8° | 180.0° |
C | C1 | C2 | N | 0.5° | 0.0° |
C1 | C | N7 | H12 | 179.6° | 0.0° |
C1 | C | N7 | H13 | 59.6° | 179.9° |
N1 | C | C1 | C2 | 0.2° | 0.1° |
C | N1 | C3 | N | 0.5° | 0.0° |
C | N1 | C3 | H9 | 179.5° | 180.0° |
N1 | C | N7 | H12 | 0.0° | 180.0° |
N1 | C | N7 | H13 | 120.0° | 0.0° |
C1 | C2 | N2 | C4 | 0.6° | 0.1° |
C1 | C2 | N2 | N | 179.7° | 179.9° |
C1 | C2 | N | C3 | 0.6° | 0.0° |
C1 | C2 | N2 | C5 | 176.4° | 180.0° |
N1 | C3 | N | C2 | 0.2° | 0.0° |
N1 | C3 | N | H9 | 180.0° | 180.0° |
C10 | S | C9 | C8 | 174.6° | 180.0° |
C10 | S | C9 | H3 | 53.6° | 60.0° |
C10 | S | C9 | H4 | 64.5° | 60.0° |
S | C10 | H14 | H15 | 118.7° | 120.0° |
S | C10 | C11 | H16 | 19.3° | 60.0° |
S | C10 | C11 | H17 | 97.9° | 60.0° |
C4 | N2 | C2 | C5 | 177.0° | 179.9° |
C4 | N2 | C2 | N | 179.1° | 180.0° |
C4 | N2 | C5 | O | 61.5° | 19.2° |
C4 | N2 | C5 | C6 | 55.7° | 94.9° |
C4 | N2 | C5 | H6 | 178.3° | 142.2° |
C17 | C16 | C15 | H25 | 180.0° | 179.8° |
C16 | C17 | C18 | H23 | 179.4° | 180.0° |
C17 | C16 | C15 | H26 | 179.5° | 179.7° |
C15 | C16 | C17 | H24 | 179.8° | 179.8° |
S | C9 | C8 | O | 67.0° | 67.1° |
S | C9 | C8 | H3 | 120.9° | 120.0° |
S | C9 | C8 | H4 | 121.0° | 120.0° |
S | C9 | C8 | C7 | 51.4° | 175.0° |
S | C9 | C8 | H2 | 174.6° | 54.0° |
S | C9 | H3 | H4 | 117.0° | 120.0° |
C9 | S | C10 | H14 | 110.3° | 60.0° |
C9 | S | C10 | H15 | 8.9° | 60.0° |
N2 | C2 | N | C3 | 179.7° | 179.9° |
C2 | N2 | C5 | O | 114.9° | 160.9° |
C2 | N2 | C5 | C6 | 127.9° | 85.0° |
C2 | N2 | C5 | H6 | 5.3° | 37.9° |
C2 | N2 | C4 | H8 | 179.2° | 180.0° |
N | C2 | N2 | C5 | 3.9° | 0.1° |
C2 | N | C3 | H9 | 179.9° | 180.0° |
N2 | C5 | O | C6 | 122.9° | 118.5° |
N2 | C5 | O | H6 | 119.9° | 122.9° |
N2 | C5 | O | C8 | 158.6° | 158.5° |
N2 | C5 | C6 | H6 | 123.1° | 122.8° |
N2 | C5 | C6 | C7 | 154.1° | 155.5° |
N2 | C5 | C6 | O2 | 87.6° | 86.2° |
N2 | C5 | C6 | H7 | 36.9° | 37.4° |
C5 | N2 | C4 | H8 | 3.7° | 0.1° |
C5 | O | C8 | C9 | 144.6° | 145.9° |
O | C5 | C6 | H6 | 118.3° | 118.6° |
C5 | O | C8 | C7 | 20.9° | 26.4° |
O | C5 | C6 | C7 | 35.5° | 37.0° |
O | C5 | C6 | O2 | 153.8° | 155.2° |
C5 | O | C8 | H2 | 97.7° | 93.1° |
O | C5 | C6 | H7 | 81.7° | 81.2° |
O | C8 | C9 | C7 | 118.4° | 118.0° |
O | C8 | C9 | H2 | 118.5° | 121.0° |
C8 | O | C5 | C6 | 35.7° | 40.0° |
O | C8 | C7 | H2 | 119.4° | 119.4° |
O | C8 | C7 | C6 | 2.1° | 1.9° |
O | C8 | C7 | O1 | 120.1° | 120.7° |
O | C8 | C7 | H1 | 118.9° | 116.8° |
O | C8 | C9 | H3 | 172.1° | 172.9° |
O | C8 | C9 | H4 | 54.0° | 53.0° |
C8 | O | C5 | H6 | 81.5° | 78.6° |
C9 | C8 | C7 | H2 | 123.3° | 121.0° |
C9 | C8 | C7 | C6 | 115.2° | 121.5° |
C9 | C8 | C7 | O1 | 122.6° | 119.7° |
C9 | C8 | C7 | H1 | 1.6° | 2.8° |
C8 | C9 | H3 | H4 | 117.1° | 120.0° |
C5 | C6 | C7 | C8 | 22.0° | 21.0° |
C5 | C6 | C7 | O2 | 118.0° | 118.2° |
C5 | C6 | C7 | H7 | 117.4° | 118.2° |
C5 | C6 | O2 | H7 | 123.6° | 123.6° |
C5 | C6 | C7 | O1 | 95.8° | 97.8° |
C5 | C6 | C7 | H1 | 138.8° | 139.7° |
C5 | C6 | O2 | H11 | 180.0° | 180.0° |
C8 | C7 | C6 | O1 | 117.8° | 118.7° |
C8 | C7 | C6 | H1 | 116.8° | 118.7° |
C8 | C7 | C6 | O2 | 139.9° | 139.1° |
C8 | C7 | O1 | H1 | 120.0° | 122.5° |
C7 | C8 | C9 | H3 | 69.5° | 55.0° |
C7 | C8 | C9 | H4 | 172.3° | 65.0° |
C8 | C7 | O1 | H5 | 180.0° | 178.1° |
C8 | C7 | C6 | H7 | 95.4° | 97.2° |
C7 | C6 | O2 | H7 | 123.7° | 123.7° |
C6 | C7 | O1 | H1 | 124.5° | 122.6° |
C6 | C7 | C8 | H2 | 121.5° | 117.5° |
C6 | C7 | O1 | H5 | 64.5° | 63.2° |
C7 | C6 | C5 | H6 | 82.8° | 81.6° |
C7 | C6 | O2 | H11 | 67.3° | 67.3° |
O2 | C6 | C7 | O1 | 22.1° | 20.4° |
O2 | C6 | C7 | H1 | 103.2° | 102.1° |
O2 | C6 | C5 | H6 | 35.5° | 36.6° |
O1 | C7 | C8 | H2 | 0.7° | 1.2° |
O1 | C7 | C6 | H7 | 146.8° | 144.1° |
H1 | C7 | C8 | H2 | 121.7° | 123.7° |
H1 | C7 | O1 | H5 | 60.0° | 59.3° |
H1 | C7 | C6 | H7 | 21.4° | 21.5° |
H2 | C8 | C9 | H3 | 53.6° | 66.1° |
H2 | C8 | C9 | H4 | 64.5° | 174.0° |
H6 | C5 | C6 | H7 | 160.0° | 160.2° |
H7 | C6 | O2 | H11 | 56.4° | 56.4° |
H10 | N4 | C12 | H18 | 5.0° | 120.0° |
H10 | N4 | C12 | H19 | 122.8° | 120.0° |
H14 | C10 | C11 | H16 | 139.7° | 179.9° |
H14 | C10 | C11 | H17 | 22.6° | 59.9° |
H15 | C10 | C11 | H16 | 101.2° | 60.0° |
H15 | C10 | C11 | H17 | 141.7° | 180.0° |
H16 | C11 | C12 | H18 | 30.4° | 60.0° |
H16 | C11 | C12 | H19 | 87.4° | 179.9° |
H17 | C11 | C12 | H18 | 147.5° | 180.0° |
H17 | C11 | C12 | H19 | 29.8° | 59.9° |
H22 | C19 | C18 | H23 | 0.3° | 0.0° |
H23 | C18 | C17 | H24 | 0.6° | 0.0° |
H24 | C17 | C16 | H25 | 0.2° | 0.0° |
H25 | C16 | C15 | H26 | 0.5° | 0.1° |