SR0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | sing | 1.47Å | 1.47Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C4 | C5 | sing | 1.53Å | 1.55Å | |
C5 | N6 | sing | 1.47Å | 1.51Å | |
N6 | C7 | sing | 1.47Å | 1.48Å | |
C7 | C8 | sing | 1.53Å | 1.54Å | |
C9 | C8 | sing | 1.53Å | 1.55Å | |
C9 | N10 | sing | 1.47Å | 1.51Å | |
N1 | H1 | sing | 1.01Å | 1.00Å | |
N1 | H2 | sing | 1.01Å | 1.00Å | |
N1 | H3 | sing | 1.01Å | 1.00Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C2 | H5 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C4 | H8 | sing | 1.09Å | 1.10Å | |
C4 | H9 | sing | 1.09Å | 1.10Å | |
C5 | H10 | sing | 1.09Å | 1.10Å | |
C5 | H11 | sing | 1.09Å | 1.10Å | |
N6 | H12 | sing | 1.01Å | 1.00Å | |
N6 | H13 | sing | 1.01Å | 1.00Å | |
C7 | H14 | sing | 1.09Å | 1.10Å | |
C7 | H15 | sing | 1.09Å | 1.10Å | |
C8 | H16 | sing | 1.09Å | 1.10Å | |
C8 | H17 | sing | 1.09Å | 1.10Å | |
C9 | H18 | sing | 1.09Å | 1.10Å | |
C9 | H19 | sing | 1.09Å | 1.10Å | |
N10 | H20 | sing | 1.01Å | 1.00Å | |
N10 | H21 | sing | 1.01Å | 1.00Å | |
N10 | H22 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N1 | C2 | C3 | 113.7° | 109.5° |
C2 | N1 | H1 | 109.5° | 109.5° |
C2 | N1 | H2 | 109.5° | 109.5° |
C2 | N1 | H3 | 109.5° | 109.5° |
N1 | C2 | H4 | 108.4° | 109.5° |
N1 | C2 | H5 | 108.4° | 109.5° |
C2 | C3 | C4 | 108.9° | 109.5° |
C3 | C2 | H4 | 108.4° | 109.5° |
C3 | C2 | H5 | 108.4° | 109.5° |
C2 | C3 | H6 | 109.6° | 109.5° |
C2 | C3 | H7 | 109.6° | 109.5° |
C3 | C4 | C5 | 112.3° | 109.5° |
C4 | C3 | H6 | 109.6° | 109.5° |
C4 | C3 | H7 | 109.6° | 109.4° |
C3 | C4 | H8 | 108.7° | 109.5° |
C3 | C4 | H9 | 108.8° | 109.4° |
C4 | C5 | N6 | 109.3° | 109.5° |
C5 | C4 | H8 | 108.8° | 109.5° |
C5 | C4 | H9 | 108.8° | 109.5° |
C4 | C5 | H10 | 109.5° | 109.5° |
C4 | C5 | H11 | 109.5° | 109.4° |
C5 | N6 | C7 | 113.1° | 109.5° |
N6 | C5 | H10 | 109.5° | 109.5° |
N6 | C5 | H11 | 109.5° | 109.5° |
C5 | N6 | H12 | 108.6° | 109.5° |
C5 | N6 | H13 | 108.6° | 109.5° |
N6 | C7 | C8 | 112.2° | 109.5° |
C7 | N6 | H12 | 108.6° | 109.5° |
C7 | N6 | H13 | 108.6° | 109.5° |
N6 | C7 | H14 | 108.8° | 109.5° |
N6 | C7 | H15 | 108.8° | 109.4° |
C7 | C8 | C9 | 112.8° | 109.5° |
C8 | C7 | H14 | 108.8° | 109.5° |
C8 | C7 | H15 | 108.8° | 109.4° |
C7 | C8 | H16 | 108.6° | 109.5° |
C7 | C8 | H17 | 108.6° | 109.4° |
C8 | C9 | N10 | 114.2° | 109.5° |
C9 | C8 | H16 | 108.6° | 109.5° |
C9 | C8 | H17 | 108.6° | 109.5° |
C8 | C9 | H18 | 108.3° | 109.4° |
C8 | C9 | H19 | 108.3° | 109.4° |
N10 | C9 | H18 | 108.3° | 109.5° |
N10 | C9 | H19 | 108.3° | 109.5° |
C9 | N10 | H20 | 109.5° | 109.5° |
C9 | N10 | H21 | 109.5° | 109.5° |
C9 | N10 | H22 | 109.5° | 109.5° |
H1 | N1 | H2 | 109.5° | 109.5° |
H1 | N1 | H3 | 109.5° | 109.4° |
H2 | N1 | H3 | 109.4° | 109.4° |
H4 | C2 | H5 | 109.5° | 109.4° |
H6 | C3 | H7 | 109.5° | 109.5° |
H8 | C4 | H9 | 109.5° | 109.4° |
H10 | C5 | H11 | 109.5° | 109.4° |
H12 | N6 | H13 | 109.5° | 109.4° |
H14 | C7 | H15 | 109.5° | 109.5° |
H16 | C8 | H17 | 109.5° | 109.5° |
H18 | C9 | H19 | 109.5° | 109.5° |
H20 | N10 | H21 | 109.5° | 109.5° |
H20 | N10 | H22 | 109.4° | 109.4° |
H21 | N10 | H22 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | C3 | H4 | 120.6° | 120.1° |
N1 | C2 | C3 | H5 | 120.6° | 120.0° |
N1 | C2 | C3 | C4 | 165.9° | 180.0° |
C2 | N1 | H1 | H2 | 120.0° | 120.0° |
C2 | N1 | H1 | H3 | 120.0° | 120.0° |
C2 | N1 | H2 | H3 | 120.0° | 120.0° |
N1 | C2 | H4 | H5 | 118.0° | 120.0° |
N1 | C2 | C3 | H6 | 74.2° | 60.0° |
N1 | C2 | C3 | H7 | 46.0° | 60.0° |
C2 | C3 | C4 | H6 | 119.9° | 120.0° |
C2 | C3 | C4 | H7 | 119.9° | 120.0° |
C2 | C3 | C4 | C5 | 171.2° | 180.0° |
C3 | C2 | N1 | H1 | 180.0° | 60.0° |
C3 | C2 | N1 | H2 | 60.0° | 180.0° |
C3 | C2 | N1 | H3 | 60.0° | 60.0° |
C3 | C2 | H4 | H5 | 118.1° | 120.0° |
C2 | C3 | H6 | H7 | 120.2° | 120.0° |
C2 | C3 | C4 | H8 | 68.3° | 59.9° |
C2 | C3 | C4 | H9 | 50.8° | 60.0° |
C3 | C4 | C5 | H8 | 120.4° | 120.1° |
C3 | C4 | C5 | H9 | 120.4° | 120.0° |
C3 | C4 | C5 | N6 | 180.0° | 180.0° |
C4 | C3 | C2 | H4 | 45.3° | 59.9° |
C4 | C3 | C2 | H5 | 73.5° | 60.0° |
C4 | C3 | H6 | H7 | 120.3° | 120.0° |
C3 | C4 | H8 | H9 | 118.7° | 120.0° |
C3 | C4 | C5 | H10 | 60.0° | 59.9° |
C3 | C4 | C5 | H11 | 60.0° | 60.0° |
C4 | C5 | N6 | H10 | 120.0° | 120.0° |
C4 | C5 | N6 | H11 | 120.0° | 119.9° |
C4 | C5 | N6 | C7 | 154.3° | 180.0° |
C5 | C4 | C3 | H6 | 51.3° | 60.0° |
C5 | C4 | C3 | H7 | 68.9° | 60.0° |
C5 | C4 | H8 | H9 | 118.7° | 120.0° |
C4 | C5 | H10 | H11 | 120.1° | 119.9° |
C4 | C5 | N6 | H12 | 33.7° | 60.0° |
C4 | C5 | N6 | H13 | 85.2° | 60.0° |
C5 | N6 | C7 | H12 | 120.5° | 120.1° |
C5 | N6 | C7 | H13 | 120.5° | 120.0° |
C5 | N6 | C7 | C8 | 142.9° | 180.0° |
N6 | C5 | C4 | H8 | 59.6° | 59.9° |
N6 | C5 | C4 | H9 | 59.5° | 60.0° |
N6 | C5 | H10 | H11 | 120.1° | 120.1° |
C5 | N6 | H12 | H13 | 118.4° | 120.0° |
C5 | N6 | C7 | H14 | 22.4° | 60.0° |
C5 | N6 | C7 | H15 | 96.7° | 60.1° |
N6 | C7 | C8 | H14 | 120.4° | 120.0° |
N6 | C7 | C8 | H15 | 120.4° | 119.9° |
N6 | C7 | C8 | C9 | 92.7° | 180.0° |
C7 | N6 | C5 | H10 | 85.8° | 60.0° |
C7 | N6 | C5 | H11 | 34.3° | 60.1° |
C7 | N6 | H12 | H13 | 118.4° | 120.0° |
N6 | C7 | H14 | H15 | 118.7° | 120.0° |
N6 | C7 | C8 | H16 | 146.8° | 60.0° |
N6 | C7 | C8 | H17 | 27.8° | 60.0° |
C7 | C8 | C9 | H16 | 120.5° | 120.0° |
C7 | C8 | C9 | H17 | 120.5° | 120.0° |
C7 | C8 | C9 | N10 | 171.5° | 180.0° |
C8 | C7 | N6 | H12 | 96.6° | 59.9° |
C8 | C7 | N6 | H13 | 22.3° | 60.0° |
C8 | C7 | H14 | H15 | 118.8° | 120.0° |
C7 | C8 | H16 | H17 | 118.5° | 120.0° |
C7 | C8 | C9 | H18 | 67.8° | 59.9° |
C7 | C8 | C9 | H19 | 50.8° | 60.0° |
C8 | C9 | N10 | H18 | 120.7° | 120.0° |
C8 | C9 | N10 | H19 | 120.7° | 119.9° |
C9 | C8 | C7 | H14 | 27.7° | 60.0° |
C9 | C8 | C7 | H15 | 146.9° | 60.1° |
C9 | C8 | H16 | H17 | 118.5° | 120.0° |
C8 | C9 | H18 | H19 | 117.8° | 119.9° |
C8 | C9 | N10 | H20 | 180.0° | 180.0° |
C8 | C9 | N10 | H21 | 60.0° | 60.0° |
C8 | C9 | N10 | H22 | 60.0° | 60.0° |
N10 | C9 | C8 | H16 | 51.0° | 60.0° |
N10 | C9 | C8 | H17 | 68.0° | 60.0° |
N10 | C9 | H18 | H19 | 117.9° | 120.1° |
C9 | N10 | H20 | H21 | 120.0° | 120.1° |
C9 | N10 | H20 | H22 | 120.0° | 120.0° |
C9 | N10 | H21 | H22 | 120.0° | 120.0° |
H1 | N1 | H2 | H3 | 120.0° | 120.0° |
H1 | N1 | C2 | H4 | 59.4° | 180.0° |
H1 | N1 | C2 | H5 | 59.3° | 60.0° |
H2 | N1 | C2 | H4 | 60.6° | 59.9° |
H2 | N1 | C2 | H5 | 179.4° | 60.0° |
H3 | N1 | C2 | H4 | 179.4° | 60.0° |
H3 | N1 | C2 | H5 | 60.7° | 180.0° |
H4 | C2 | C3 | H6 | 165.2° | 179.9° |
H4 | C2 | C3 | H7 | 74.6° | 60.0° |
H5 | C2 | C3 | H6 | 46.4° | 60.0° |
H5 | C2 | C3 | H7 | 166.6° | NaN° |
H6 | C3 | C4 | H8 | 171.8° | 179.9° |
H6 | C3 | C4 | H9 | 69.1° | 60.0° |
H7 | C3 | C4 | H8 | 51.6° | 60.0° |
H7 | C3 | C4 | H9 | 170.7° | NaN° |
H8 | C4 | C5 | H10 | 179.6° | 180.0° |
H8 | C4 | C5 | H11 | 60.4° | 60.1° |
H9 | C4 | C5 | H10 | 60.4° | 60.1° |
H9 | C4 | C5 | H11 | 179.5° | 180.0° |
H10 | C5 | N6 | H12 | 153.7° | 180.0° |
H10 | C5 | N6 | H13 | 34.7° | 60.0° |
H11 | C5 | N6 | H12 | 86.2° | 60.0° |
H11 | C5 | N6 | H13 | 154.8° | 180.0° |
H12 | N6 | C7 | H14 | 143.0° | 180.0° |
H12 | N6 | C7 | H15 | 23.8° | 60.0° |
H13 | N6 | C7 | H14 | 98.1° | 60.0° |
H13 | N6 | C7 | H15 | 142.8° | 179.9° |
H14 | C7 | C8 | H16 | 92.8° | 180.0° |
H14 | C7 | C8 | H17 | 148.2° | 60.0° |
H15 | C7 | C8 | H16 | 26.4° | 60.0° |
H15 | C7 | C8 | H17 | 92.6° | 180.0° |
H16 | C8 | C9 | H18 | 171.7° | 180.0° |
H16 | C8 | C9 | H19 | 69.7° | 60.0° |
H17 | C8 | C9 | H18 | 52.7° | 60.0° |
H17 | C8 | C9 | H19 | 171.3° | 180.0° |
H18 | C9 | N10 | H20 | 59.3° | 60.0° |
H18 | C9 | N10 | H21 | 179.3° | 179.9° |
H18 | C9 | N10 | H22 | 60.7° | 60.0° |
H19 | C9 | N10 | H20 | 59.3° | 60.1° |
H19 | C9 | N10 | H21 | 60.7° | 60.0° |
H19 | C9 | N10 | H22 | 179.3° | 179.9° |
H20 | N10 | H21 | H22 | 120.0° | 120.0° |