SQI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.51Å | |
C2 | C3 | sing | 1.53Å | 1.51Å | |
C3 | C4 | sing | 1.53Å | 1.51Å | |
C4 | C5 | sing | 1.53Å | 1.51Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
C6 | C7 | sing | 1.53Å | 1.51Å | |
C7 | C8 | sing | 1.53Å | 1.51Å | |
C8 | C9 | sing | 1.53Å | 1.51Å | |
C9 | C10 | sing | 1.53Å | 1.51Å | |
C10 | C11 | sing | 1.53Å | 1.51Å | |
C11 | C12 | sing | 1.53Å | 1.51Å | |
C12 | C13 | sing | 1.53Å | 1.51Å | |
C13 | C14 | sing | 1.53Å | 1.51Å | |
C14 | C15 | sing | 1.53Å | 1.51Å | |
C15 | C16 | sing | 1.53Å | 1.51Å | |
C16 | N | sing | 1.47Å | 1.48Å | |
N | H1 | sing | 1.01Å | 1.00Å | |
N | H2 | sing | 1.01Å | 1.00Å | |
C1 | H4 | sing | 1.09Å | 1.10Å | |
C1 | H5 | sing | 1.09Å | 1.10Å | |
C1 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C11 | H10 | sing | 1.09Å | 1.10Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.09Å | 1.10Å | |
C14 | H16 | sing | 1.09Å | 1.10Å | |
C15 | H17 | sing | 1.09Å | 1.10Å | |
C15 | H18 | sing | 1.09Å | 1.10Å | |
C16 | H19 | sing | 1.09Å | 1.10Å | |
C16 | H20 | sing | 1.09Å | 1.10Å | |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
C3 | H23 | sing | 1.09Å | 1.10Å | |
C3 | H24 | sing | 1.09Å | 1.10Å | |
C4 | H25 | sing | 1.09Å | 1.10Å | |
C4 | H26 | sing | 1.09Å | 1.10Å | |
C5 | H27 | sing | 1.09Å | 1.10Å | |
C5 | H28 | sing | 1.09Å | 1.10Å | |
C6 | H29 | sing | 1.09Å | 1.10Å | |
C6 | H30 | sing | 1.09Å | 1.10Å | |
C7 | H31 | sing | 1.09Å | 1.10Å | |
C7 | H32 | sing | 1.09Å | 1.10Å | |
C8 | H33 | sing | 1.09Å | 1.10Å | |
C8 | H34 | sing | 1.09Å | 1.10Å | |
C9 | H35 | sing | 1.09Å | 1.10Å | |
C9 | H36 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C2 | C3 | 113.9° | 109.5° |
C2 | C1 | H4 | 109.5° | 109.4° |
C2 | C1 | H5 | 109.4° | 109.5° |
C2 | C1 | H6 | 109.4° | 109.5° |
C1 | C2 | H21 | 108.3° | 109.4° |
C1 | C2 | H22 | 108.3° | 109.5° |
C2 | C3 | C4 | 114.3° | 109.5° |
C3 | C2 | H21 | 108.4° | 109.5° |
C3 | C2 | H22 | 108.4° | 109.5° |
C2 | C3 | H23 | 108.3° | 109.4° |
C2 | C3 | H24 | 108.3° | 109.4° |
C3 | C4 | C5 | 114.3° | 109.5° |
C4 | C3 | H23 | 108.3° | 109.5° |
C4 | C3 | H24 | 108.2° | 109.5° |
C3 | C4 | H25 | 108.2° | 109.5° |
C3 | C4 | H26 | 108.2° | 109.4° |
C4 | C5 | C6 | 114.5° | 109.5° |
C5 | C4 | H25 | 108.3° | 109.5° |
C5 | C4 | H26 | 108.2° | 109.5° |
C4 | C5 | H27 | 108.2° | 109.5° |
C4 | C5 | H28 | 108.2° | 109.5° |
C5 | C6 | C7 | 114.1° | 109.5° |
C6 | C5 | H27 | 108.2° | 109.4° |
C6 | C5 | H28 | 108.2° | 109.5° |
C5 | C6 | H29 | 108.3° | 109.5° |
C5 | C6 | H30 | 108.3° | 109.5° |
C6 | C7 | C8 | 114.4° | 109.5° |
C7 | C6 | H29 | 108.3° | 109.5° |
C7 | C6 | H30 | 108.3° | 109.5° |
C6 | C7 | H31 | 108.2° | 109.4° |
C6 | C7 | H32 | 108.2° | 109.4° |
C7 | C8 | C9 | 114.4° | 109.5° |
C8 | C7 | H31 | 108.3° | 109.5° |
C8 | C7 | H32 | 108.2° | 109.5° |
C7 | C8 | H33 | 108.2° | 109.4° |
C7 | C8 | H34 | 108.2° | 109.4° |
C8 | C9 | C10 | 114.1° | 109.5° |
C9 | C8 | H33 | 108.2° | 109.5° |
C9 | C8 | H34 | 108.2° | 109.5° |
C8 | C9 | H35 | 108.3° | 109.5° |
C8 | C9 | H36 | 108.3° | 109.5° |
C9 | C10 | C11 | 114.7° | 109.5° |
C9 | C10 | H7 | 108.2° | 109.5° |
C9 | C10 | H8 | 108.1° | 109.4° |
C10 | C9 | H35 | 108.3° | 109.5° |
C10 | C9 | H36 | 108.3° | 109.4° |
C10 | C11 | C12 | 114.2° | 109.5° |
C11 | C10 | H7 | 108.1° | 109.4° |
C11 | C10 | H8 | 108.1° | 109.5° |
C10 | C11 | H9 | 108.3° | 109.4° |
C10 | C11 | H10 | 108.3° | 109.4° |
C11 | C12 | C13 | 114.4° | 109.5° |
C12 | C11 | H9 | 108.3° | 109.5° |
C12 | C11 | H10 | 108.3° | 109.5° |
C11 | C12 | H11 | 108.2° | 109.5° |
C11 | C12 | H12 | 108.2° | 109.4° |
C12 | C13 | C14 | 114.6° | 109.5° |
C13 | C12 | H11 | 108.2° | 109.5° |
C13 | C12 | H12 | 108.3° | 109.5° |
C12 | C13 | H13 | 108.2° | 109.5° |
C12 | C13 | H14 | 108.2° | 109.5° |
C13 | C14 | C15 | 113.4° | 109.5° |
C14 | C13 | H13 | 108.2° | 109.4° |
C14 | C13 | H14 | 108.2° | 109.5° |
C13 | C14 | H15 | 108.5° | 109.5° |
C13 | C14 | H16 | 108.5° | 109.5° |
C14 | C15 | C16 | 113.3° | 109.5° |
C15 | C14 | H15 | 108.5° | 109.5° |
C15 | C14 | H16 | 108.5° | 109.4° |
C14 | C15 | H17 | 108.5° | 109.5° |
C14 | C15 | H18 | 108.5° | 109.4° |
C15 | C16 | N | 111.7° | 109.5° |
C16 | C15 | H17 | 108.5° | 109.5° |
C16 | C15 | H18 | 108.5° | 109.5° |
C15 | C16 | H19 | 108.9° | 109.4° |
C15 | C16 | H20 | 108.9° | 109.5° |
C16 | N | H1 | 109.5° | 111.1° |
C16 | N | H2 | 109.4° | 111.0° |
N | C16 | H19 | 108.9° | 109.6° |
N | C16 | H20 | 108.9° | 109.5° |
H1 | N | H2 | 109.5° | 111.0° |
H4 | C1 | H5 | 109.5° | 109.5° |
H4 | C1 | H6 | 109.5° | 109.5° |
H5 | C1 | H6 | 109.5° | 109.5° |
H7 | C10 | H8 | 109.5° | 109.5° |
H9 | C11 | H10 | 109.5° | 109.5° |
H11 | C12 | H12 | 109.5° | 109.4° |
H13 | C13 | H14 | 109.4° | 109.5° |
H15 | C14 | H16 | 109.5° | 109.4° |
H17 | C15 | H18 | 109.5° | 109.5° |
H19 | C16 | H20 | 109.5° | 109.4° |
H21 | C2 | H22 | 109.5° | 109.5° |
H23 | C3 | H24 | 109.5° | 109.5° |
H25 | C4 | H26 | 109.5° | 109.4° |
H27 | C5 | H28 | 109.5° | 109.5° |
H29 | C6 | H30 | 109.5° | 109.4° |
H31 | C7 | H32 | 109.5° | 109.5° |
H33 | C8 | H34 | 109.5° | 109.5° |
H35 | C9 | H36 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C2 | C3 | H21 | 120.6° | 120.0° |
C1 | C2 | C3 | H22 | 120.6° | 120.0° |
C1 | C2 | C3 | C4 | 178.1° | 180.0° |
C2 | C1 | H4 | H5 | 120.0° | 120.0° |
C2 | C1 | H4 | H6 | 120.0° | 120.0° |
C2 | C1 | H5 | H6 | 120.0° | 120.0° |
C1 | C2 | H21 | H22 | 117.9° | 120.0° |
C1 | C2 | C3 | H23 | 61.2° | 60.0° |
C1 | C2 | C3 | H24 | 57.4° | 60.0° |
C2 | C3 | C4 | H23 | 120.7° | 120.0° |
C2 | C3 | C4 | H24 | 120.7° | 120.0° |
C2 | C3 | C4 | C5 | 177.3° | 180.0° |
C3 | C2 | C1 | H4 | 180.0° | 60.0° |
C3 | C2 | C1 | H5 | 60.0° | 60.0° |
C3 | C2 | C1 | H6 | 60.0° | 180.0° |
C3 | C2 | H21 | H22 | 118.0° | 120.0° |
C2 | C3 | H23 | H24 | 117.8° | 119.9° |
C2 | C3 | C4 | H25 | 56.6° | 60.0° |
C2 | C3 | C4 | H26 | 62.0° | 59.9° |
C3 | C4 | C5 | H25 | 120.7° | 120.0° |
C3 | C4 | C5 | H26 | 120.7° | 120.0° |
C3 | C4 | C5 | C6 | 64.7° | 180.0° |
C4 | C3 | C2 | H21 | 57.5° | 60.0° |
C4 | C3 | C2 | H22 | 61.3° | 60.0° |
C4 | C3 | H23 | H24 | 117.8° | 120.0° |
C3 | C4 | H25 | H26 | 117.8° | 119.9° |
C3 | C4 | C5 | H27 | 56.1° | 60.0° |
C3 | C4 | C5 | H28 | 174.6° | 60.0° |
C4 | C5 | C6 | H27 | 120.7° | 120.0° |
C4 | C5 | C6 | H28 | 120.7° | 120.0° |
C4 | C5 | C6 | C7 | 176.6° | 180.0° |
C5 | C4 | C3 | H23 | 62.0° | 60.0° |
C5 | C4 | C3 | H24 | 56.6° | 60.0° |
C5 | C4 | H25 | H26 | 117.8° | 120.0° |
C4 | C5 | H27 | H28 | 117.7° | 120.0° |
C4 | C5 | C6 | H29 | 62.7° | 60.0° |
C4 | C5 | C6 | H30 | 55.9° | 60.0° |
C5 | C6 | C7 | H29 | 120.7° | 120.0° |
C5 | C6 | C7 | H30 | 120.7° | 120.0° |
C5 | C6 | C7 | C8 | 177.2° | 180.0° |
C6 | C5 | C4 | H25 | 174.6° | 60.0° |
C6 | C5 | C4 | H26 | 56.0° | 60.0° |
C6 | C5 | H27 | H28 | 117.7° | 120.0° |
C5 | C6 | H29 | H30 | 117.9° | 120.0° |
C5 | C6 | C7 | H31 | 62.1° | 60.0° |
C5 | C6 | C7 | H32 | 56.4° | 60.0° |
C6 | C7 | C8 | H31 | 120.7° | 120.0° |
C6 | C7 | C8 | H32 | 120.7° | 120.0° |
C6 | C7 | C8 | C9 | 176.4° | 180.0° |
C7 | C6 | C5 | H27 | 55.8° | 60.0° |
C7 | C6 | C5 | H28 | 62.7° | 60.0° |
C7 | C6 | H29 | H30 | 117.9° | 120.0° |
C6 | C7 | H31 | H32 | 117.7° | 120.0° |
C6 | C7 | C8 | H33 | 62.9° | 60.0° |
C6 | C7 | C8 | H34 | 55.7° | 60.0° |
C7 | C8 | C9 | H33 | 120.7° | 120.0° |
C7 | C8 | C9 | H34 | 120.7° | 120.0° |
C7 | C8 | C9 | C10 | 178.5° | 180.0° |
C8 | C7 | C6 | H29 | 56.5° | 60.0° |
C8 | C7 | C6 | H30 | 62.2° | 60.0° |
C8 | C7 | H31 | H32 | 117.8° | 120.0° |
C7 | C8 | H33 | H34 | 117.8° | 119.9° |
C7 | C8 | C9 | H35 | 60.8° | 60.0° |
C7 | C8 | C9 | H36 | 57.9° | 60.0° |
C8 | C9 | C10 | H35 | 120.7° | 120.0° |
C8 | C9 | C10 | H36 | 120.7° | 120.0° |
C8 | C9 | C10 | C11 | 175.2° | 180.0° |
C8 | C9 | C10 | H7 | 64.0° | 60.0° |
C8 | C9 | C10 | H8 | 54.5° | 60.0° |
C9 | C8 | C7 | H31 | 55.7° | 60.0° |
C9 | C8 | C7 | H32 | 62.9° | 60.0° |
C9 | C8 | H33 | H34 | 117.8° | 120.1° |
C8 | C9 | H35 | H36 | 117.9° | 120.0° |
C9 | C10 | C11 | H7 | 120.8° | 120.0° |
C9 | C10 | C11 | H8 | 120.8° | 120.0° |
C9 | C10 | C11 | C12 | 60.3° | 180.0° |
C9 | C10 | H7 | H8 | 117.6° | 120.0° |
C9 | C10 | C11 | H9 | 60.4° | 60.0° |
C9 | C10 | C11 | H10 | 179.0° | 60.0° |
C10 | C9 | C8 | H33 | 57.8° | 60.0° |
C10 | C9 | C8 | H34 | 60.8° | 60.0° |
C10 | C9 | H35 | H36 | 117.9° | 120.0° |
C10 | C11 | C12 | H9 | 120.7° | 120.0° |
C10 | C11 | C12 | H10 | 120.7° | 120.0° |
C10 | C11 | C12 | C13 | 170.0° | 180.0° |
C11 | C10 | H7 | H8 | 117.6° | 120.0° |
C10 | C11 | H9 | H10 | 117.8° | 120.0° |
C10 | C11 | C12 | H11 | 49.3° | 60.0° |
C10 | C11 | C12 | H12 | 69.2° | 59.9° |
C11 | C10 | C9 | H35 | 54.6° | 60.0° |
C11 | C10 | C9 | H36 | 64.1° | 60.0° |
C11 | C12 | C13 | H11 | 120.7° | 120.0° |
C11 | C12 | C13 | H12 | 120.7° | 120.0° |
C11 | C12 | C13 | C14 | 59.2° | 180.0° |
C12 | C11 | C10 | H7 | 178.9° | 60.0° |
C12 | C11 | C10 | H8 | 60.4° | 60.0° |
C12 | C11 | H9 | H10 | 117.8° | 120.0° |
C11 | C12 | H11 | H12 | 117.7° | 119.9° |
C11 | C12 | C13 | H13 | 61.6° | 60.0° |
C11 | C12 | C13 | H14 | 180.0° | 60.0° |
C12 | C13 | C14 | H13 | 120.8° | 120.0° |
C12 | C13 | C14 | H14 | 120.8° | 120.0° |
C12 | C13 | C14 | C15 | 179.5° | 180.0° |
C13 | C12 | C11 | H9 | 69.3° | 60.0° |
C13 | C12 | C11 | H10 | 49.3° | 60.0° |
C13 | C12 | H11 | H12 | 117.8° | 120.0° |
C12 | C13 | H13 | H14 | 117.7° | 120.0° |
C12 | C13 | C14 | H15 | 59.9° | 59.9° |
C12 | C13 | C14 | H16 | 58.9° | 60.0° |
C13 | C14 | C15 | H15 | 120.6° | 120.1° |
C13 | C14 | C15 | H16 | 120.6° | 120.0° |
C13 | C14 | C15 | C16 | 179.9° | 180.0° |
C14 | C13 | C12 | H11 | 179.9° | 60.0° |
C14 | C13 | C12 | H12 | 61.5° | 60.0° |
C14 | C13 | H13 | H14 | 117.7° | 120.0° |
C13 | C14 | H15 | H16 | 118.2° | 120.0° |
C13 | C14 | C15 | H17 | 59.3° | 59.9° |
C13 | C14 | C15 | H18 | 59.5° | 60.0° |
C14 | C15 | C16 | H17 | 120.6° | 120.0° |
C14 | C15 | C16 | H18 | 120.6° | 119.9° |
C14 | C15 | C16 | N | 179.7° | 179.9° |
C15 | C14 | C13 | H13 | 58.7° | 60.0° |
C15 | C14 | C13 | H14 | 59.8° | 60.1° |
C15 | C14 | H15 | H16 | 118.2° | 119.9° |
C14 | C15 | H17 | H18 | 118.3° | 119.9° |
C14 | C15 | C16 | H19 | 59.9° | 60.0° |
C14 | C15 | C16 | H20 | 59.4° | 59.9° |
C15 | C16 | N | H19 | 120.4° | 120.0° |
C15 | C16 | N | H20 | 120.3° | 120.0° |
C15 | C16 | N | H1 | 180.0° | 56.0° |
C15 | C16 | N | H2 | 60.0° | 179.9° |
C16 | C15 | C14 | H15 | 59.5° | 59.9° |
C16 | C15 | C14 | H16 | 59.3° | 60.0° |
C16 | C15 | H17 | H18 | 118.3° | 120.0° |
C15 | C16 | H19 | H20 | 119.0° | 119.9° |
C16 | N | H1 | H2 | 120.0° | 124.0° |
N | C16 | C15 | H17 | 59.1° | 60.0° |
N | C16 | C15 | H18 | 59.7° | 60.0° |
N | C16 | H19 | H20 | 118.9° | 120.0° |
H1 | N | C16 | H19 | 59.7° | 176.0° |
H1 | N | C16 | H20 | 59.7° | 64.0° |
H2 | N | C16 | H19 | 179.7° | 59.9° |
H2 | N | C16 | H20 | 60.4° | 60.1° |
H4 | C1 | H5 | H6 | 120.0° | 120.0° |
H4 | C1 | C2 | H21 | 59.3° | 60.0° |
H4 | C1 | C2 | H22 | 59.3° | 180.0° |
H5 | C1 | C2 | H21 | 60.7° | 180.0° |
H5 | C1 | C2 | H22 | 179.3° | 60.0° |
H6 | C1 | C2 | H21 | 179.4° | 60.0° |
H6 | C1 | C2 | H22 | 60.7° | 60.0° |
H7 | C10 | C11 | H9 | 60.4° | 60.0° |
H7 | C10 | C11 | H10 | 58.2° | 180.0° |
H7 | C10 | C9 | H35 | 175.3° | 180.0° |
H7 | C10 | C9 | H36 | 56.7° | 60.0° |
H8 | C10 | C11 | H9 | 178.9° | 180.0° |
H8 | C10 | C11 | H10 | 60.3° | 60.0° |
H8 | C10 | C9 | H35 | 66.2° | 60.0° |
H8 | C10 | C9 | H36 | 175.1° | NaN° |
H9 | C11 | C12 | H11 | 170.0° | 179.9° |
H9 | C11 | C12 | H12 | 51.4° | 60.0° |
H10 | C11 | C12 | H11 | 71.4° | 60.0° |
H10 | C11 | C12 | H12 | 170.1° | 179.9° |
H11 | C12 | C13 | H13 | 59.1° | 180.0° |
H11 | C12 | C13 | H14 | 59.3° | 60.0° |
H12 | C12 | C13 | H13 | 177.7° | 60.0° |
H12 | C12 | C13 | H14 | 59.3° | 180.0° |
H13 | C13 | C14 | H15 | 179.3° | 179.9° |
H13 | C13 | C14 | H16 | 61.9° | 60.0° |
H14 | C13 | C14 | H15 | 60.8° | 60.0° |
H14 | C13 | C14 | H16 | 179.7° | 180.0° |
H15 | C14 | C15 | H17 | 179.9° | 180.0° |
H15 | C14 | C15 | H18 | 61.1° | 60.0° |
H16 | C14 | C15 | H17 | 61.3° | 60.1° |
H16 | C14 | C15 | H18 | 179.9° | 180.0° |
H17 | C15 | C16 | H19 | 179.5° | 60.0° |
H17 | C15 | C16 | H20 | 61.2° | 180.0° |
H18 | C15 | C16 | H19 | 60.7° | 179.9° |
H18 | C15 | C16 | H20 | 180.0° | 60.0° |
H21 | C2 | C3 | H23 | 178.2° | 179.9° |
H21 | C2 | C3 | H24 | 63.2° | 60.0° |
H22 | C2 | C3 | H23 | 59.4° | 60.1° |
H22 | C2 | C3 | H24 | 178.0° | 180.0° |
H23 | C3 | C4 | H25 | 177.3° | 180.0° |
H23 | C3 | C4 | H26 | 58.7° | 60.0° |
H24 | C3 | C4 | H25 | 64.1° | 60.0° |
H24 | C3 | C4 | H26 | 177.3° | 179.9° |
H25 | C4 | C5 | H27 | 64.6° | 180.0° |
H25 | C4 | C5 | H28 | 53.9° | 60.0° |
H26 | C4 | C5 | H27 | 176.8° | 60.0° |
H26 | C4 | C5 | H28 | 64.7° | 180.0° |
H27 | C5 | C6 | H29 | 176.5° | 180.0° |
H27 | C5 | C6 | H30 | 64.8° | 60.0° |
H28 | C5 | C6 | H29 | 58.0° | 60.0° |
H28 | C5 | C6 | H30 | 176.6° | 180.0° |
H29 | C6 | C7 | H31 | 177.2° | 180.0° |
H29 | C6 | C7 | H32 | 64.3° | 60.0° |
H30 | C6 | C7 | H31 | 58.6° | 60.1° |
H30 | C6 | C7 | H32 | 177.1° | 180.0° |
H31 | C7 | C8 | H33 | 176.4° | 180.0° |
H31 | C7 | C8 | H34 | 65.1° | 60.0° |
H32 | C7 | C8 | H33 | 57.8° | 60.0° |
H32 | C7 | C8 | H34 | 176.4° | 180.0° |
H33 | C8 | C9 | H35 | 178.5° | 60.0° |
H33 | C8 | C9 | H36 | 62.9° | 180.0° |
H34 | C8 | C9 | H35 | 59.9° | 180.0° |
H34 | C8 | C9 | H36 | 178.6° | 59.9° |