DPW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N | sing | 1.47Å | 1.47Å | |
C2 | N | sing | 1.47Å | 1.47Å | |
C3 | N | sing | 1.47Å | 1.47Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | N | sing | 1.47Å | 1.48Å | |
C5 | O1 | sing | 1.43Å | 1.43Å | |
C10 | C11 | sing | 1.53Å | 1.52Å | |
C10 | C9 | sing | 1.53Å | 1.52Å | |
C11 | C12 | sing | 1.53Å | 1.52Å | |
C6 | C7 | sing | 1.53Å | 1.53Å | |
C6 | O2 | sing | 1.43Å | 1.43Å | |
C7 | C8 | sing | 1.53Å | 1.53Å | |
C9 | C8 | sing | 1.53Å | 1.52Å | |
O3 | P | doub | 1.55Å | 1.50Å | |
P | O4 | sing | 1.55Å | 1.51Å | |
P | O1 | sing | 1.61Å | 1.61Å | |
P | O2 | sing | 1.61Å | 1.62Å | |
C12 | C13 | sing | 1.53Å | 1.52Å | |
C13 | C14 | sing | 1.53Å | 1.53Å | |
C14 | C15 | sing | 1.53Å | 1.51Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H1A | sing | 1.09Å | 1.10Å | |
C1 | H1B | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H2A | sing | 1.09Å | 1.10Å | |
C2 | H2B | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H3A | sing | 1.09Å | 1.10Å | |
C3 | H3B | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H4A | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H5A | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H10A | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H11A | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H6A | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H7A | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H9A | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H8A | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H13A | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H14A | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H15A | sing | 1.09Å | 1.10Å | |
C15 | H15B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | N | C2 | 109.4° | 109.5° |
C1 | N | C3 | 108.9° | 109.5° |
C1 | N | C4 | 109.2° | 109.5° |
N | C1 | H1 | 109.5° | 109.5° |
N | C1 | H1A | 109.5° | 109.5° |
N | C1 | H1B | 109.4° | 109.5° |
C2 | N | C3 | 108.1° | 109.5° |
C2 | N | C4 | 112.9° | 109.5° |
N | C2 | H2 | 109.5° | 109.5° |
N | C2 | H2A | 109.5° | 109.5° |
N | C2 | H2B | 109.4° | 109.5° |
C3 | N | C4 | 108.4° | 109.5° |
N | C3 | H3 | 109.5° | 109.5° |
N | C3 | H3A | 109.5° | 109.5° |
N | C3 | H3B | 109.4° | 109.4° |
C5 | C4 | N | 114.0° | 109.5° |
C4 | C5 | O1 | 109.5° | 109.5° |
C5 | C4 | H4 | 108.0° | 109.5° |
C5 | C4 | H4A | 106.9° | 109.5° |
C4 | C5 | H5 | 109.5° | 109.5° |
C4 | C5 | H5A | 109.4° | 109.5° |
N | C4 | H4 | 108.0° | 109.5° |
N | C4 | H4A | 106.9° | 109.5° |
C5 | O1 | P | 120.7° | 123.0° |
O1 | C5 | H5 | 109.5° | 109.5° |
O1 | C5 | H5A | 109.5° | 109.5° |
C11 | C10 | C9 | 111.7° | 109.5° |
C10 | C11 | C12 | 109.5° | 109.5° |
C11 | C10 | H10 | 108.7° | 109.4° |
C11 | C10 | H10A | 108.2° | 109.5° |
C10 | C11 | H11 | 109.4° | 109.5° |
C10 | C11 | H11A | 109.4° | 109.5° |
C10 | C9 | C8 | 111.2° | 109.5° |
C9 | C10 | H10 | 108.7° | 109.4° |
C9 | C10 | H10A | 108.2° | 109.5° |
C10 | C9 | H9 | 108.9° | 109.4° |
C10 | C9 | H9A | 108.5° | 109.4° |
C11 | C12 | C13 | 112.5° | 109.5° |
C12 | C11 | H11 | 109.5° | 109.5° |
C12 | C11 | H11A | 109.4° | 109.4° |
C11 | C12 | H12 | 108.5° | 109.5° |
C11 | C12 | H12A | 107.8° | 109.5° |
C7 | C6 | O2 | 109.6° | 109.5° |
C6 | C7 | C8 | 111.7° | 109.5° |
C7 | C6 | H6 | 109.4° | 109.4° |
C7 | C6 | H6A | 109.4° | 109.4° |
C6 | C7 | H7 | 108.7° | 109.5° |
C6 | C7 | H7A | 108.2° | 109.4° |
C6 | O2 | P | 122.6° | 123.0° |
O2 | C6 | H6 | 109.4° | 109.5° |
O2 | C6 | H6A | 109.4° | 109.5° |
C7 | C8 | C9 | 112.1° | 109.5° |
C8 | C7 | H7 | 108.7° | 109.5° |
C8 | C7 | H7A | 108.2° | 109.5° |
C7 | C8 | H8 | 108.6° | 109.4° |
C7 | C8 | H8A | 108.0° | 109.4° |
C8 | C9 | H9 | 108.9° | 109.5° |
C8 | C9 | H9A | 108.5° | 109.5° |
C9 | C8 | H8 | 108.6° | 109.5° |
C9 | C8 | H8A | 108.0° | 109.5° |
O3 | P | O4 | 119.6° | 109.5° |
O3 | P | O1 | 107.9° | 109.5° |
O3 | P | O2 | 109.4° | 109.4° |
O4 | P | O1 | 108.2° | 109.5° |
O4 | P | O2 | 108.5° | 109.5° |
O1 | P | O2 | 101.8° | 109.5° |
C12 | C13 | C14 | 109.6° | 109.5° |
C13 | C12 | H12 | 108.5° | 109.4° |
C13 | C12 | H12A | 107.8° | 109.5° |
C12 | C13 | H13 | 109.5° | 109.5° |
C12 | C13 | H13A | 109.4° | 109.5° |
C13 | C14 | C15 | 111.4° | 109.5° |
C14 | C13 | H13 | 109.4° | 109.5° |
C14 | C13 | H13A | 109.4° | 109.5° |
C13 | C14 | H14 | 108.8° | 109.5° |
C13 | C14 | H14A | 108.4° | 109.5° |
C15 | C14 | H14 | 108.8° | 109.4° |
C15 | C14 | H14A | 108.4° | 109.5° |
C14 | C15 | H15 | 109.5° | 109.4° |
C14 | C15 | H15A | 109.4° | 109.5° |
C14 | C15 | H15B | 109.5° | 109.5° |
H1 | C1 | H1A | 109.5° | 109.5° |
H1 | C1 | H1B | 109.4° | 109.5° |
H1A | C1 | H1B | 109.5° | 109.4° |
H2 | C2 | H2A | 109.4° | 109.5° |
H2 | C2 | H2B | 109.5° | 109.5° |
H2A | C2 | H2B | 109.5° | 109.4° |
H3 | C3 | H3A | 109.5° | 109.5° |
H3 | C3 | H3B | 109.5° | 109.5° |
H3A | C3 | H3B | 109.5° | 109.5° |
H4 | C4 | H4A | 113.1° | 109.5° |
H5 | C5 | H5A | 109.5° | 109.5° |
H10 | C10 | H10A | 111.3° | 109.5° |
H11 | C11 | H11A | 109.5° | 109.5° |
H6 | C6 | H6A | 109.6° | 109.5° |
H7 | C7 | H7A | 111.2° | 109.4° |
H9 | C9 | H9A | 110.9° | 109.5° |
H8 | C8 | H8A | 111.6° | 109.5° |
H12 | C12 | H12A | 111.9° | 109.5° |
H13 | C13 | H13A | 109.6° | 109.4° |
H14 | C14 | H14A | 111.0° | 109.5° |
H15 | C15 | H15A | 109.4° | 109.5° |
H15 | C15 | H15B | 109.5° | 109.5° |
H15A | C15 | H15B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | N | C2 | C3 | 118.4° | 120.0° |
C1 | N | C2 | C4 | 121.7° | 120.0° |
C1 | N | C3 | C4 | 118.6° | 120.0° |
C1 | N | C4 | C5 | 109.0° | 55.2° |
N | C1 | H1 | H1A | 120.0° | 120.1° |
N | C1 | H1 | H1B | 119.9° | 120.0° |
N | C1 | H1A | H1B | 120.0° | 120.0° |
C1 | N | C2 | H2 | 114.5° | 70.1° |
C1 | N | C2 | H2A | 125.6° | 169.9° |
C1 | N | C2 | H2B | 5.5° | 50.0° |
C1 | N | C3 | H3 | 78.6° | 60.0° |
C1 | N | C3 | H3A | 161.4° | 180.0° |
C1 | N | C3 | H3B | 41.4° | 60.0° |
C1 | N | C4 | H4 | 131.0° | 64.8° |
C1 | N | C4 | H4A | 9.0° | 175.2° |
C2 | N | C3 | C4 | 122.6° | 120.0° |
C2 | N | C4 | C5 | 12.9° | 64.8° |
C2 | N | C1 | H1 | 148.3° | 60.0° |
C2 | N | C1 | H1A | 28.3° | 180.0° |
C2 | N | C1 | H1B | 91.8° | 60.0° |
N | C2 | H2 | H2A | 120.0° | 120.0° |
N | C2 | H2 | H2B | 120.0° | 120.0° |
N | C2 | H2A | H2B | 120.0° | 120.0° |
C2 | N | C3 | H3 | 40.2° | 180.0° |
C2 | N | C3 | H3A | 79.8° | 60.0° |
C2 | N | C3 | H3B | 160.2° | 60.0° |
C2 | N | C4 | H4 | 107.1° | 175.2° |
C2 | N | C4 | H4A | 130.9° | 55.2° |
C3 | N | C4 | C5 | 132.6° | 175.2° |
C3 | N | C1 | H1 | 93.8° | 180.0° |
C3 | N | C1 | H1A | 146.2° | 59.9° |
C3 | N | C1 | H1B | 26.2° | 60.0° |
C3 | N | C2 | H2 | 127.1° | 50.0° |
C3 | N | C2 | H2A | 7.1° | 70.0° |
C3 | N | C2 | H2B | 112.9° | 170.0° |
N | C3 | H3 | H3A | 120.0° | 120.0° |
N | C3 | H3 | H3B | 120.0° | 120.0° |
N | C3 | H3A | H3B | 120.0° | 120.0° |
C3 | N | C4 | H4 | 12.6° | 55.2° |
C3 | N | C4 | H4A | 109.5° | 64.8° |
C5 | C4 | N | H4 | 120.0° | 120.0° |
C5 | C4 | N | H4A | 118.0° | 120.0° |
C4 | C5 | O1 | H5 | 120.0° | 120.0° |
C4 | C5 | O1 | H5A | 120.0° | 120.0° |
C4 | C5 | O1 | P | 111.0° | 180.0° |
C5 | C4 | H4 | H4A | 118.1° | 120.0° |
C4 | C5 | H5 | H5A | 120.0° | 120.0° |
N | C4 | C5 | O1 | 120.0° | 67.7° |
C4 | N | C1 | H1 | 24.3° | 60.0° |
C4 | N | C1 | H1A | 95.7° | 60.0° |
C4 | N | C1 | H1B | 144.3° | 180.0° |
C4 | N | C2 | H2 | 7.3° | 170.0° |
C4 | N | C2 | H2A | 112.7° | 50.0° |
C4 | N | C2 | H2B | 127.3° | 70.0° |
C4 | N | C3 | H3 | 162.8° | 60.0° |
C4 | N | C3 | H3A | 42.8° | 60.0° |
C4 | N | C3 | H3B | 77.2° | 180.0° |
N | C4 | H4 | H4A | 118.1° | 120.0° |
N | C4 | C5 | H5 | 120.0° | 172.3° |
N | C4 | C5 | H5A | 0.0° | 52.3° |
C5 | O1 | P | O3 | 129.9° | 55.0° |
C5 | O1 | P | O4 | 0.9° | 65.0° |
C5 | O1 | P | O2 | 115.0° | 175.0° |
O1 | C5 | C4 | H4 | 120.0° | 172.3° |
O1 | C5 | C4 | H4A | 2.1° | 52.3° |
O1 | C5 | H5 | H5A | 120.0° | 120.0° |
C11 | C10 | C9 | H10 | 120.0° | 119.9° |
C11 | C10 | C9 | H10A | 119.0° | 120.1° |
C10 | C11 | C12 | H11 | 120.0° | 120.1° |
C10 | C11 | C12 | H11A | 120.0° | 120.0° |
C11 | C10 | C9 | C8 | 145.6° | 180.0° |
C10 | C11 | C12 | C13 | 156.6° | 180.0° |
C11 | C10 | H10 | H10A | 119.1° | 120.1° |
C10 | C11 | H11 | H11A | 120.0° | 120.0° |
C11 | C10 | C9 | H9 | 25.7° | 60.0° |
C11 | C10 | C9 | H9A | 95.1° | 59.9° |
C10 | C11 | C12 | H12 | 83.4° | 60.0° |
C10 | C11 | C12 | H12A | 37.9° | 60.0° |
C9 | C10 | C11 | C12 | 163.0° | 180.0° |
C10 | C9 | C8 | C7 | 100.3° | 180.0° |
C10 | C9 | C8 | H9 | 120.0° | 120.0° |
C10 | C9 | C8 | H9A | 119.2° | 120.0° |
C9 | C10 | H10 | H10A | 119.1° | 120.0° |
C9 | C10 | C11 | H11 | 76.9° | 60.0° |
C9 | C10 | C11 | H11A | 43.1° | 60.0° |
C10 | C9 | H9 | H9A | 119.3° | 119.9° |
C10 | C9 | C8 | H8 | 139.7° | 60.0° |
C10 | C9 | C8 | H8A | 18.6° | 60.0° |
C11 | C12 | C13 | H12 | 120.0° | 120.0° |
C11 | C12 | C13 | H12A | 118.7° | 120.0° |
C11 | C12 | C13 | C14 | 170.9° | NaN° |
C12 | C11 | C10 | H10 | 77.0° | 60.1° |
C12 | C11 | C10 | H10A | 44.0° | 60.0° |
C12 | C11 | H11 | H11A | 120.0° | 120.0° |
C11 | C12 | H12 | H12A | 118.8° | 120.1° |
C11 | C12 | C13 | H13 | 69.1° | 60.0° |
C11 | C12 | C13 | H13A | 51.0° | 60.0° |
C7 | C6 | O2 | H6 | 120.0° | 120.0° |
C7 | C6 | O2 | H6A | 119.9° | 119.9° |
C6 | C7 | C8 | H7 | 120.0° | 120.0° |
C6 | C7 | C8 | H7A | 119.1° | 120.0° |
C6 | C7 | C8 | C9 | 174.1° | 180.0° |
C7 | C6 | O2 | P | 151.2° | 180.0° |
C7 | C6 | H6 | H6A | 120.0° | 119.9° |
C6 | C7 | H7 | H7A | 119.1° | 119.9° |
C6 | C7 | C8 | H8 | 54.1° | 60.0° |
C6 | C7 | C8 | H8A | 67.1° | 60.0° |
O2 | C6 | C7 | C8 | 83.1° | 180.0° |
C6 | O2 | P | O3 | 92.7° | 55.0° |
C6 | O2 | P | O4 | 39.4° | 65.0° |
C6 | O2 | P | O1 | 153.4° | 175.0° |
O2 | C6 | H6 | H6A | 119.9° | 120.0° |
O2 | C6 | C7 | H7 | 36.9° | 60.0° |
O2 | C6 | C7 | H7A | 157.9° | 59.9° |
C7 | C8 | C9 | H8 | 120.0° | 120.0° |
C7 | C8 | C9 | H8A | 118.9° | 120.0° |
C8 | C7 | C6 | H6 | 36.9° | 59.9° |
C8 | C7 | C6 | H6A | 157.0° | 60.0° |
C8 | C7 | H7 | H7A | 119.1° | 120.0° |
C7 | C8 | C9 | H9 | 139.7° | 60.0° |
C7 | C8 | C9 | H9A | 19.0° | 60.0° |
C7 | C8 | H8 | H8A | 118.9° | 119.9° |
C8 | C9 | C10 | H10 | 94.4° | 60.0° |
C8 | C9 | C10 | H10A | 26.6° | 60.0° |
C9 | C8 | C7 | H7 | 66.0° | 60.0° |
C9 | C8 | C7 | H7A | 55.0° | 60.0° |
C8 | C9 | H9 | H9A | 119.3° | 120.0° |
C9 | C8 | H8 | H8A | 118.9° | 120.0° |
O3 | P | O4 | O1 | 124.0° | 120.0° |
O3 | P | O4 | O2 | 126.3° | 120.0° |
O3 | P | O1 | O2 | 115.1° | 120.0° |
O4 | P | O1 | O2 | 114.1° | 120.0° |
P | O1 | C5 | H5 | 129.0° | 60.0° |
P | O1 | C5 | H5A | 9.0° | 60.0° |
P | O2 | C6 | H6 | 88.8° | 60.0° |
P | O2 | C6 | H6A | 31.3° | 60.0° |
C12 | C13 | C14 | H13 | 120.0° | 120.0° |
C12 | C13 | C14 | H13A | 119.9° | 120.0° |
C12 | C13 | C14 | C15 | 153.4° | NaN° |
C13 | C12 | C11 | H11 | 36.7° | 60.0° |
C13 | C12 | C11 | H11A | 83.4° | 60.0° |
C13 | C12 | H12 | H12A | 118.8° | 120.0° |
C12 | C13 | H13 | H13A | 119.9° | 120.0° |
C12 | C13 | C14 | H14 | 86.6° | 60.0° |
C12 | C13 | C14 | H14A | 34.2° | 60.0° |
C13 | C14 | C15 | H14 | 120.0° | 120.0° |
C13 | C14 | C15 | H14A | 119.2° | 120.0° |
C14 | C13 | C12 | H12 | 50.9° | 60.0° |
C14 | C13 | C12 | H12A | 70.3° | 60.0° |
C14 | C13 | H13 | H13A | 119.9° | 120.0° |
C13 | C14 | H14 | H14A | 119.2° | 120.0° |
C13 | C14 | C15 | H15 | 33.8° | 60.0° |
C13 | C14 | C15 | H15A | 86.1° | 60.0° |
C13 | C14 | C15 | H15B | 153.8° | 180.0° |
C15 | C14 | C13 | H13 | 33.4° | 60.0° |
C15 | C14 | C13 | H13A | 86.7° | 60.0° |
C15 | C14 | H14 | H14A | 119.2° | 120.0° |
C14 | C15 | H15 | H15A | 120.0° | 120.0° |
C14 | C15 | H15 | H15B | 120.0° | 120.0° |
C14 | C15 | H15A | H15B | 120.0° | 120.0° |
H1 | C1 | H1A | H1B | 120.0° | 119.9° |
H2 | C2 | H2A | H2B | 120.0° | 120.0° |
H3 | C3 | H3A | H3B | 120.0° | 120.0° |
H4 | C4 | C5 | H5 | 0.1° | 52.3° |
H4 | C4 | C5 | H5A | 120.0° | 67.7° |
H4A | C4 | C5 | H5 | 122.1° | 67.7° |
H4A | C4 | C5 | H5A | 117.9° | 172.3° |
H10 | C10 | C11 | H11 | 43.1° | 59.9° |
H10 | C10 | C11 | H11A | 163.1° | 180.0° |
H10 | C10 | C9 | H9 | 145.7° | 179.9° |
H10 | C10 | C9 | H9A | 24.9° | 60.0° |
H10A | C10 | C11 | H11 | 164.0° | 180.0° |
H10A | C10 | C11 | H11A | 75.9° | 60.0° |
H10A | C10 | C9 | H9 | 93.4° | 60.1° |
H10A | C10 | C9 | H9A | 145.9° | 180.0° |
H11 | C11 | C12 | H12 | 156.6° | 179.9° |
H11 | C11 | C12 | H12A | 82.0° | 60.0° |
H11A | C11 | C12 | H12 | 36.6° | 60.0° |
H11A | C11 | C12 | H12A | 157.9° | 180.0° |
H6 | C6 | C7 | H7 | 156.9° | 60.1° |
H6 | C6 | C7 | H7A | 82.1° | 180.0° |
H6A | C6 | C7 | H7 | 83.0° | 179.9° |
H6A | C6 | C7 | H7A | 38.0° | 60.0° |
H7 | C7 | C8 | H8 | 174.0° | 180.0° |
H7 | C7 | C8 | H8A | 52.9° | 60.1° |
H7A | C7 | C8 | H8 | 65.0° | 60.0° |
H7A | C7 | C8 | H8A | 173.8° | 180.0° |
H9 | C9 | C8 | H8 | 19.7° | 60.0° |
H9 | C9 | C8 | H8A | 101.4° | 180.0° |
H9A | C9 | C8 | H8 | 101.1° | 180.0° |
H9A | C9 | C8 | H8A | 137.8° | 60.0° |
H12 | C12 | C13 | H13 | 170.9° | 180.0° |
H12 | C12 | C13 | H13A | 69.0° | 60.0° |
H12A | C12 | C13 | H13 | 49.6° | 60.1° |
H12A | C12 | C13 | H13A | 169.7° | 180.0° |
H13 | C13 | C14 | H14 | 153.4° | 180.0° |
H13 | C13 | C14 | H14A | 85.8° | 60.0° |
H13A | C13 | C14 | H14 | 33.3° | 60.0° |
H13A | C13 | C14 | H14A | 154.1° | 180.0° |
H14 | C14 | C15 | H15 | 153.8° | NaN° |
H14 | C14 | C15 | H15A | 33.8° | 60.0° |
H14 | C14 | C15 | H15B | 86.2° | 60.0° |
H14A | C14 | C15 | H15 | 85.4° | 60.0° |
H14A | C14 | C15 | H15A | 154.7° | 180.0° |
H14A | C14 | C15 | H15B | 34.6° | 60.0° |
H15 | C15 | H15A | H15B | 120.0° | 120.0° |