NT5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4 | C3 | sing | 1.53Å | 1.53Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C3 | C2 | sing | 1.53Å | 1.54Å | |
C5 | C6 | sing | 1.53Å | 1.54Å | |
C5 | C12 | sing | 1.53Å | 1.54Å | |
C6 | O1 | sing | 1.43Å | 1.43Å | |
C1 | C2 | sing | 1.53Å | 1.55Å | |
C12 | N2 | sing | 1.47Å | 1.48Å | |
C2 | N2 | sing | 1.47Å | 1.48Å | |
O1 | C7 | sing | 1.36Å | 1.38Å | |
N1 | C7 | doub | 1.32Å | 1.37Å | Aromatic |
N1 | C11 | sing | 1.32Å | 1.36Å | Aromatic |
C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
N2 | C13 | sing | 1.35Å | 1.37Å | |
C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | F1 | sing | 1.35Å | 1.35Å | |
C13 | O2 | doub | 1.22Å | 1.24Å | |
C13 | C14 | sing | 1.48Å | 1.51Å | |
C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
C21 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
N3 | C20 | doub | 1.33Å | 1.36Å | Aromatic |
C23 | N4 | doub | 1.32Å | 1.36Å | Aromatic |
C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
C14 | C19 | sing | 1.41Å | 1.43Å | Aromatic |
C20 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
C20 | C19 | sing | 1.48Å | 1.52Å | |
C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
C16 | C24 | sing | 1.51Å | 1.52Å | |
C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C18 | H181 | sing | 1.08Å | 1.08Å | |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C24 | H243 | sing | 1.09Å | 1.10Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
C3 | H32 | sing | 1.09Å | 1.10Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
C4 | H42 | sing | 1.09Å | 1.10Å | |
C4 | H41 | sing | 1.09Å | 1.10Å | |
C5 | H51 | sing | 1.09Å | 1.10Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
C8 | H81 | sing | 1.08Å | 1.08Å | |
C9 | H91 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C4 | C5 | 110.9° | 109.5° |
C4 | C3 | C2 | 113.8° | 109.3° |
C4 | C3 | H32 | 108.4° | 109.4° |
C4 | C3 | H31 | 108.4° | 109.5° |
C3 | C4 | H42 | 109.1° | 109.5° |
C3 | C4 | H41 | 109.1° | 109.4° |
C4 | C5 | C6 | 112.4° | 109.5° |
C4 | C5 | C12 | 113.3° | 109.3° |
C5 | C4 | H42 | 109.1° | 109.5° |
C5 | C4 | H41 | 109.1° | 109.4° |
C4 | C5 | H51 | 106.3° | 109.5° |
C3 | C2 | C1 | 111.3° | 109.6° |
C3 | C2 | N2 | 110.5° | 108.8° |
C3 | C2 | H21 | 107.2° | 109.7° |
C2 | C3 | H32 | 108.4° | 109.5° |
C2 | C3 | H31 | 108.4° | 109.6° |
C6 | C5 | C12 | 111.7° | 109.5° |
C5 | C6 | O1 | 113.9° | 109.4° |
C6 | C5 | H51 | 106.2° | 109.5° |
C5 | C6 | H61 | 108.3° | 109.5° |
C5 | C6 | H62 | 108.4° | 109.4° |
C5 | C12 | N2 | 108.0° | 108.8° |
C5 | C12 | H122 | 109.8° | 109.6° |
C5 | C12 | H121 | 109.8° | 109.7° |
C12 | C5 | H51 | 106.2° | 109.5° |
C6 | O1 | C7 | 121.1° | 117.0° |
O1 | C6 | H61 | 108.3° | 109.5° |
O1 | C6 | H62 | 108.4° | 109.5° |
C1 | C2 | N2 | 112.5° | 109.6° |
C2 | C1 | H12 | 109.5° | 109.5° |
C2 | C1 | H11 | 109.5° | 109.5° |
C2 | C1 | H13 | 109.4° | 109.4° |
C1 | C2 | H21 | 107.2° | 109.6° |
C12 | N2 | C2 | 115.7° | 118.8° |
C12 | N2 | C13 | 126.9° | 120.6° |
N2 | C12 | H122 | 109.8° | 109.6° |
N2 | C12 | H121 | 109.8° | 109.6° |
C2 | N2 | C13 | 117.4° | 120.6° |
N2 | C2 | H21 | 108.0° | 109.6° |
O1 | C7 | N1 | 119.9° | 119.7° |
O1 | C7 | C8 | 118.3° | 119.6° |
C7 | N1 | C11 | 118.0° | 121.6° |
N1 | C7 | C8 | 121.8° | 120.7° |
N1 | C11 | C10 | 123.1° | 120.8° |
N1 | C11 | H111 | 118.4° | 119.6° |
C7 | C8 | C9 | 119.3° | 119.1° |
C7 | C8 | H81 | 120.3° | 120.4° |
C11 | C10 | C9 | 118.5° | 119.2° |
C11 | C10 | F1 | 120.7° | 120.4° |
C10 | C11 | H111 | 118.5° | 119.6° |
N2 | C13 | O2 | 122.2° | 120.0° |
N2 | C13 | C14 | 121.1° | 120.0° |
C8 | C9 | C10 | 119.2° | 118.5° |
C9 | C8 | H81 | 120.3° | 120.4° |
C8 | C9 | H91 | 120.4° | 120.7° |
C9 | C10 | F1 | 120.8° | 120.4° |
C10 | C9 | H91 | 120.4° | 120.8° |
O2 | C13 | C14 | 116.7° | 120.0° |
C13 | C14 | C15 | 117.0° | 120.2° |
C13 | C14 | C19 | 122.8° | 120.2° |
C22 | C21 | N3 | 121.7° | 119.2° |
C21 | C22 | C23 | 116.1° | 118.6° |
C22 | C21 | H211 | 119.2° | 120.4° |
C21 | C22 | H221 | 121.9° | 120.8° |
C21 | N3 | C20 | 119.5° | 120.7° |
N3 | C21 | H211 | 119.1° | 120.4° |
C22 | C23 | N4 | 123.5° | 119.2° |
C23 | C22 | H221 | 121.9° | 120.7° |
C22 | C23 | H231 | 118.2° | 120.4° |
N3 | C20 | N4 | 122.1° | 121.6° |
N3 | C20 | C19 | 119.1° | 119.2° |
C23 | N4 | C20 | 117.1° | 120.7° |
N4 | C23 | H231 | 118.3° | 120.4° |
C15 | C14 | C19 | 120.1° | 119.6° |
C14 | C15 | C16 | 121.1° | 119.9° |
C14 | C15 | H151 | 119.5° | 120.0° |
C14 | C19 | C20 | 125.0° | 120.2° |
C14 | C19 | C18 | 116.7° | 119.6° |
N4 | C20 | C19 | 118.8° | 119.2° |
C20 | C19 | C18 | 118.3° | 120.2° |
C15 | C16 | C24 | 120.3° | 119.8° |
C15 | C16 | C17 | 119.7° | 120.4° |
C16 | C15 | H151 | 119.5° | 120.1° |
C19 | C18 | C17 | 122.7° | 120.0° |
C19 | C18 | H181 | 118.6° | 120.0° |
C24 | C16 | C17 | 120.0° | 119.8° |
C16 | C24 | H241 | 109.5° | 109.5° |
C16 | C24 | H243 | 109.5° | 109.5° |
C16 | C24 | H242 | 109.5° | 109.5° |
C16 | C17 | C18 | 119.6° | 120.4° |
C16 | C17 | H171 | 120.2° | 119.8° |
C18 | C17 | H171 | 120.2° | 119.8° |
C17 | C18 | H181 | 118.6° | 120.0° |
H12 | C1 | H11 | 109.5° | 109.5° |
H12 | C1 | H13 | 109.5° | 109.5° |
H11 | C1 | H13 | 109.5° | 109.4° |
H122 | C12 | H121 | 109.5° | 109.6° |
H241 | C24 | H243 | 109.5° | 109.5° |
H241 | C24 | H242 | 109.4° | 109.5° |
H243 | C24 | H242 | 109.5° | 109.5° |
H32 | C3 | H31 | 109.5° | 109.5° |
H42 | C4 | H41 | 109.5° | 109.4° |
H61 | C6 | H62 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C4 | C5 | H42 | 120.2° | 120.1° |
C3 | C4 | C5 | H41 | 120.2° | 120.0° |
C4 | C3 | C2 | H32 | 120.7° | 119.9° |
C4 | C3 | C2 | H31 | 120.6° | 120.1° |
C3 | C4 | C5 | C6 | 76.2° | 178.7° |
C3 | C4 | C5 | C12 | 51.7° | 61.3° |
C4 | C3 | C2 | C1 | 76.6° | 174.4° |
C4 | C3 | C2 | N2 | 49.1° | 54.6° |
C4 | C3 | C2 | H21 | 166.5° | 65.3° |
C4 | C3 | H32 | H31 | 118.1° | 120.1° |
C3 | C4 | H42 | H41 | 119.4° | 120.0° |
C3 | C4 | C5 | H51 | 168.0° | 58.6° |
C5 | C4 | C3 | C2 | 48.1° | 61.3° |
C4 | C5 | C6 | C12 | 128.7° | 119.9° |
C4 | C5 | C6 | H51 | 115.9° | 120.0° |
C4 | C5 | C12 | H51 | 116.4° | 119.9° |
C4 | C5 | C6 | O1 | 177.1° | 175.0° |
C4 | C5 | C12 | N2 | 55.2° | 54.6° |
C4 | C5 | C12 | H122 | 64.5° | 174.4° |
C4 | C5 | C12 | H121 | 175.0° | 65.2° |
C5 | C4 | C3 | H32 | 72.6° | 58.6° |
C5 | C4 | C3 | H31 | 168.7° | 178.6° |
C5 | C4 | H42 | H41 | 119.3° | 119.9° |
C4 | C5 | C6 | H61 | 56.4° | 54.9° |
C4 | C5 | C6 | H62 | 62.2° | 65.0° |
C3 | C2 | C1 | N2 | 124.6° | 119.4° |
C3 | C2 | C1 | H21 | 116.9° | 120.4° |
C3 | C2 | N2 | C12 | 55.7° | 53.6° |
C3 | C2 | N2 | H21 | 116.9° | 119.9° |
C3 | C2 | N2 | C13 | 125.2° | 126.4° |
C3 | C2 | C1 | H12 | 180.0° | 176.7° |
C3 | C2 | C1 | H11 | 60.0° | 56.6° |
C3 | C2 | C1 | H13 | 60.0° | 63.3° |
C2 | C3 | H32 | H31 | 118.0° | 120.1° |
C2 | C3 | C4 | H42 | 72.1° | 178.6° |
C2 | C3 | C4 | H41 | 168.3° | 58.7° |
C6 | C5 | C12 | H51 | 115.4° | 120.1° |
C5 | C6 | O1 | H61 | 120.7° | 120.0° |
C5 | C6 | O1 | H62 | 120.7° | 119.9° |
C6 | C5 | C12 | N2 | 72.9° | 174.6° |
C5 | C6 | O1 | C7 | 175.2° | 180.0° |
C6 | C5 | C12 | H122 | 167.3° | 65.6° |
C6 | C5 | C12 | H121 | 46.8° | 54.7° |
C6 | C5 | C4 | H42 | 163.6° | 58.6° |
C6 | C5 | C4 | H41 | 44.0° | 61.3° |
C5 | C6 | H61 | H62 | 118.0° | 119.9° |
C12 | C5 | C6 | O1 | 54.2° | 65.2° |
C5 | C12 | N2 | H122 | 119.8° | 119.8° |
C5 | C12 | N2 | H121 | 119.8° | 120.0° |
C5 | C12 | N2 | C2 | 58.2° | 53.6° |
C5 | C12 | N2 | C13 | 122.7° | 126.4° |
C5 | C12 | H122 | H121 | 120.7° | 120.5° |
C12 | C5 | C4 | H42 | 68.5° | 178.6° |
C12 | C5 | C4 | H41 | 171.9° | 58.7° |
C12 | C5 | C6 | H61 | 174.9° | 174.8° |
C12 | C5 | C6 | H62 | 66.4° | 54.8° |
C6 | O1 | C7 | N1 | 0.9° | 0.5° |
C6 | O1 | C7 | C8 | 179.1° | 180.0° |
O1 | C6 | C5 | H51 | 61.2° | 54.9° |
O1 | C6 | H61 | H62 | 118.0° | 120.1° |
C1 | C2 | N2 | C12 | 69.4° | 173.4° |
C1 | C2 | N2 | H21 | 118.1° | 120.3° |
C1 | C2 | N2 | C13 | 109.8° | 6.6° |
C2 | C1 | H12 | H11 | 120.0° | 120.0° |
C2 | C1 | H12 | H13 | 120.0° | 120.0° |
C2 | C1 | H11 | H13 | 120.0° | 119.9° |
C1 | C2 | C3 | H32 | 162.7° | 54.6° |
C1 | C2 | C3 | H31 | 44.0° | 65.5° |
C12 | N2 | C2 | C13 | 179.2° | 180.0° |
C12 | N2 | C13 | O2 | 179.1° | 175.1° |
C12 | N2 | C13 | C14 | 0.1° | 4.9° |
N2 | C12 | H122 | H121 | 120.7° | 120.2° |
C12 | N2 | C2 | H21 | 172.5° | 66.3° |
N2 | C12 | C5 | H51 | 171.6° | 65.3° |
C2 | N2 | C13 | O2 | 0.1° | 4.9° |
C2 | N2 | C13 | C14 | 179.2° | 175.1° |
N2 | C2 | C1 | H12 | 55.4° | 64.0° |
N2 | C2 | C1 | H11 | 175.4° | 176.0° |
N2 | C2 | C1 | H13 | 64.6° | 56.1° |
C2 | N2 | C12 | H122 | 61.6° | 173.4° |
C2 | N2 | C12 | H121 | 177.9° | 66.4° |
N2 | C2 | C3 | H32 | 71.5° | 65.3° |
N2 | C2 | C3 | H31 | 169.8° | 174.6° |
O1 | C7 | N1 | C8 | 180.0° | 179.5° |
O1 | C7 | N1 | C11 | 180.0° | 179.8° |
O1 | C7 | C8 | C9 | 180.0° | 179.9° |
C7 | O1 | C6 | H61 | 54.6° | 60.0° |
C7 | O1 | C6 | H62 | 64.1° | 60.0° |
O1 | C7 | C8 | H81 | 0.0° | 0.5° |
C7 | N1 | C11 | C10 | 0.0° | 0.1° |
N1 | C7 | C8 | C9 | 0.0° | 0.5° |
C7 | N1 | C11 | H111 | 180.0° | 179.9° |
N1 | C7 | C8 | H81 | 180.0° | 180.0° |
C11 | N1 | C7 | C8 | 0.0° | 0.3° |
N1 | C11 | C10 | H111 | 180.0° | 179.9° |
N1 | C11 | C10 | C9 | 0.0° | 0.1° |
N1 | C11 | C10 | F1 | 180.0° | 179.8° |
C7 | C8 | C9 | H81 | 180.0° | 179.4° |
C7 | C8 | C9 | C10 | 0.0° | 0.6° |
C7 | C8 | C9 | H91 | 180.0° | 179.4° |
C11 | C10 | C9 | C8 | 0.0° | 0.3° |
C11 | C10 | C9 | F1 | 180.0° | 179.7° |
C11 | C10 | C9 | H91 | 180.0° | 179.7° |
N2 | C13 | O2 | C14 | 179.3° | 180.0° |
N2 | C13 | C14 | C15 | 105.5° | 57.9° |
N2 | C13 | C14 | C19 | 74.8° | 122.4° |
C13 | N2 | C12 | H122 | 117.5° | 6.6° |
C13 | N2 | C12 | H121 | 3.0° | 113.6° |
C13 | N2 | C2 | H21 | 8.3° | 113.7° |
C8 | C9 | C10 | H91 | 180.0° | 180.0° |
C8 | C9 | C10 | F1 | 180.0° | 180.0° |
C9 | C10 | C11 | H111 | 180.0° | 180.0° |
C10 | C9 | C8 | H81 | 180.0° | 180.0° |
F1 | C10 | C11 | H111 | 0.0° | 0.4° |
F1 | C10 | C9 | H91 | 0.0° | 0.0° |
O2 | C13 | C14 | C15 | 75.3° | 122.2° |
O2 | C13 | C14 | C19 | 104.5° | 57.5° |
C13 | C14 | C15 | C19 | 179.7° | 179.7° |
C13 | C14 | C19 | C20 | 0.3° | 0.0° |
C13 | C14 | C15 | C16 | 179.9° | 180.0° |
C13 | C14 | C19 | C18 | 179.8° | 179.7° |
C13 | C14 | C15 | H151 | 0.2° | 0.0° |
C22 | C21 | N3 | H211 | 180.0° | 179.8° |
C21 | C22 | C23 | H221 | 180.0° | 179.7° |
C22 | C21 | N3 | C20 | 0.2° | 0.0° |
C21 | C22 | C23 | N4 | 0.1° | 0.5° |
C21 | C22 | C23 | H231 | 179.9° | 180.0° |
N3 | C21 | C22 | C23 | 0.1° | 0.2° |
C21 | N3 | C20 | N4 | 0.1° | 0.0° |
C21 | N3 | C20 | C19 | 179.5° | 179.7° |
N3 | C21 | C22 | H221 | 179.9° | 180.0° |
C22 | C23 | N4 | H231 | 180.0° | 179.5° |
C22 | C23 | N4 | C20 | 0.1° | 0.5° |
C23 | C22 | C21 | H211 | 179.9° | 180.0° |
N3 | C20 | N4 | C23 | 0.0° | 0.3° |
N3 | C20 | C19 | C14 | 19.8° | 6.9° |
N3 | C20 | N4 | C19 | 179.7° | 179.7° |
N3 | C20 | C19 | C18 | 160.7° | 172.8° |
C20 | N3 | C21 | H211 | 179.8° | 179.8° |
C23 | N4 | C20 | C19 | 179.7° | 180.0° |
N4 | C23 | C22 | H221 | 179.9° | 179.8° |
C15 | C14 | C19 | C20 | 179.9° | 179.7° |
C14 | C15 | C16 | H151 | 180.0° | 180.0° |
C15 | C14 | C19 | C18 | 0.4° | 0.6° |
C14 | C15 | C16 | C24 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.3° | 0.0° |
C14 | C19 | C20 | N4 | 159.9° | 173.4° |
C14 | C19 | C20 | C18 | 179.5° | 179.7° |
C19 | C14 | C15 | C16 | 0.4° | 0.3° |
C14 | C19 | C18 | C17 | 0.4° | 0.6° |
C19 | C14 | C15 | H151 | 179.6° | 179.7° |
C14 | C19 | C18 | H181 | 179.6° | 179.7° |
N4 | C20 | C19 | C18 | 19.6° | 6.9° |
C20 | N4 | C23 | H231 | 179.9° | 180.0° |
C20 | C19 | C18 | C17 | 179.9° | 179.7° |
C20 | C19 | C18 | H181 | 0.1° | 0.1° |
C15 | C16 | C24 | C17 | 179.7° | 180.0° |
C15 | C16 | C17 | C18 | 0.2° | 0.0° |
C15 | C16 | C17 | H171 | 179.8° | 180.0° |
C15 | C16 | C24 | H241 | 89.8° | 90.0° |
C15 | C16 | C24 | H243 | 150.2° | 150.0° |
C15 | C16 | C24 | H242 | 30.2° | 30.0° |
C19 | C18 | C17 | C16 | 0.3° | 0.3° |
C19 | C18 | C17 | H181 | 180.0° | 179.7° |
C19 | C18 | C17 | H171 | 179.7° | 179.7° |
C24 | C16 | C17 | C18 | 179.9° | 180.0° |
C24 | C16 | C15 | H151 | 0.0° | 0.0° |
C24 | C16 | C17 | H171 | 0.1° | 0.0° |
C16 | C24 | H241 | H243 | 120.0° | 120.0° |
C16 | C24 | H241 | H242 | 120.0° | 120.0° |
C16 | C24 | H243 | H242 | 120.0° | 120.0° |
C16 | C17 | C18 | H171 | 180.0° | 180.0° |
C17 | C16 | C15 | H151 | 179.7° | 180.0° |
C16 | C17 | C18 | H181 | 179.7° | 180.0° |
C17 | C16 | C24 | H241 | 89.9° | 90.0° |
C17 | C16 | C24 | H243 | 30.1° | 29.9° |
C17 | C16 | C24 | H242 | 150.2° | 149.9° |
H12 | C1 | H11 | H13 | 120.0° | 120.0° |
H12 | C1 | C2 | H21 | 63.2° | 56.3° |
H11 | C1 | C2 | H21 | 56.9° | 63.7° |
H13 | C1 | C2 | H21 | 176.8° | 176.3° |
H122 | C12 | C5 | H51 | 51.9° | 54.5° |
H121 | C12 | C5 | H51 | 68.6° | 174.8° |
H171 | C17 | C18 | H181 | 0.3° | 0.0° |
H21 | C2 | C3 | H32 | 45.8° | 174.9° |
H21 | C2 | C3 | H31 | 72.8° | 54.8° |
H211 | C21 | C22 | H221 | 0.1° | 0.3° |
H221 | C22 | C23 | H231 | 0.0° | 0.3° |
H241 | C24 | H243 | H242 | 119.9° | 120.0° |
H32 | C3 | C4 | H42 | 167.2° | 61.5° |
H32 | C3 | C4 | H41 | 47.6° | 178.6° |
H31 | C3 | C4 | H42 | 48.5° | 58.6° |
H31 | C3 | C4 | H41 | 71.1° | 61.4° |
H42 | C4 | C5 | H51 | 47.8° | 61.5° |
H41 | C4 | C5 | H51 | 71.8° | 178.6° |
H51 | C5 | C6 | H61 | 59.5° | 65.1° |
H51 | C5 | C6 | H62 | 178.1° | 174.9° |
H81 | C8 | C9 | H91 | 0.0° | 0.0° |