Obsolete: 0AM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
P1 | O1 | doub | 1.48Å | 1.47Å | |
P1 | O2 | sing | 1.61Å | 1.48Å | |
P1 | O3 | sing | 1.61Å | 1.59Å | |
P1 | O6 | sing | 1.61Å | 1.61Å | |
O2 | H1 | sing | 0.97Å | 0.95Å | |
O3 | C1 | sing | 1.43Å | 1.40Å | |
C1 | C2 | sing | 1.53Å | 1.50Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C1 | H4 | sing | 1.09Å | 1.10Å | |
C2 | O4 | sing | 1.44Å | 1.45Å | |
C2 | C3 | sing | 1.55Å | 1.53Å | |
C2 | H5 | sing | 1.09Å | 1.10Å | |
O4 | C5 | sing | 1.44Å | 1.42Å | |
C3 | O5 | sing | 1.43Å | 1.42Å | |
C3 | C4 | sing | 1.55Å | 1.53Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
O5 | H8 | sing | 0.97Å | 0.95Å | |
C4 | C5 | sing | 1.54Å | 1.53Å | |
C4 | H9 | sing | 1.09Å | 1.10Å | |
C4 | H10 | sing | 1.09Å | 1.10Å | |
C5 | N1 | sing | 1.47Å | 1.47Å | |
C5 | H7 | sing | 1.09Å | 1.10Å | |
N1 | C6 | sing | 1.36Å | 1.37Å | Aromatic |
N1 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
C6 | N2 | doub | 1.30Å | 1.31Å | Aromatic |
C6 | H11 | sing | 1.08Å | 1.08Å | |
N2 | C7 | sing | 1.35Å | 1.40Å | Aromatic |
C7 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
C7 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
C8 | N3 | sing | 1.38Å | 1.33Å | |
C8 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
N3 | C9 | sing | 1.47Å | 1.45Å | |
S1 | S2 | sing | 2.05Å | 2.03Å | |
S1 | C11 | sing | 1.81Å | 1.81Å | |
S2 | C14 | sing | 1.81Å | 1.82Å | |
C9 | C10 | sing | 1.53Å | 1.53Å | |
C9 | H12 | sing | 1.09Å | 1.10Å | |
C9 | H13 | sing | 1.09Å | 1.10Å | |
C10 | C11 | sing | 1.53Å | 1.52Å | |
C10 | H18 | sing | 1.09Å | 1.10Å | |
C10 | H19 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C11 | H15 | sing | 1.09Å | 1.10Å | |
C12 | C13 | sing | 1.53Å | 1.51Å | |
C12 | H20 | sing | 1.09Å | 1.10Å | |
C12 | H21 | sing | 1.09Å | 1.10Å | |
C12 | H22 | sing | 1.09Å | 1.10Å | |
C13 | C14 | sing | 1.53Å | 1.52Å | |
C13 | H23 | sing | 1.09Å | 1.10Å | |
C13 | H24 | sing | 1.09Å | 1.10Å | |
C14 | H16 | sing | 1.09Å | 1.10Å | |
C14 | H17 | sing | 1.09Å | 1.10Å | |
N4 | C15 | sing | 1.32Å | 1.33Å | |
C15 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
C15 | H25 | sing | 1.08Å | 1.08Å | Aromatic |
C16 | N5 | sing | 1.33Å | 1.34Å | |
O6 | H2 | sing | 0.97Å | 0.95Å | Aromatic |
N3 | H26 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | P1 | O2 | 120.8° | 109.5° |
O1 | P1 | O3 | 103.7° | 109.5° |
O1 | P1 | O6 | 106.1° | 109.5° |
O2 | P1 | O3 | 108.4° | 109.5° |
O2 | P1 | O6 | 112.8° | 109.4° |
P1 | O2 | H1 | 109.5° | 114.0° |
O3 | P1 | O6 | 103.3° | 109.5° |
P1 | O3 | C1 | 120.1° | 123.0° |
P1 | O6 | H2 | 109.5° | 114.0° |
O3 | C1 | C2 | 109.1° | 109.5° |
O3 | C1 | H3 | 109.6° | 109.5° |
O3 | C1 | H4 | 109.7° | 109.5° |
C2 | C1 | H3 | 109.6° | 109.5° |
C2 | C1 | H4 | 109.7° | 109.4° |
C1 | C2 | O4 | 108.3° | 110.6° |
C1 | C2 | C3 | 113.6° | 110.7° |
C1 | C2 | H5 | 106.6° | 110.6° |
H3 | C1 | H4 | 109.1° | 109.5° |
O4 | C2 | C3 | 106.7° | 103.5° |
O4 | C2 | H5 | 113.6° | 110.6° |
C2 | O4 | C5 | 110.2° | 107.0° |
C3 | C2 | H5 | 108.2° | 110.7° |
C2 | C3 | O5 | 106.1° | 110.9° |
C2 | C3 | C4 | 104.0° | 102.1° |
C2 | C3 | H6 | 117.0° | 110.8° |
O4 | C5 | C4 | 104.0° | 107.3° |
O4 | C5 | N1 | 107.1° | 109.9° |
O4 | C5 | H7 | 116.7° | 109.9° |
O5 | C3 | C4 | 114.8° | 110.9° |
O5 | C3 | H6 | 106.6° | 110.8° |
C3 | O5 | H8 | 109.5° | 114.1° |
C4 | C3 | H6 | 108.6° | 110.9° |
C3 | C4 | C5 | 103.6° | 104.2° |
C3 | C4 | H9 | 111.5° | 110.5° |
C3 | C4 | H10 | 112.7° | 110.4° |
C5 | C4 | H9 | 111.5° | 110.5° |
C5 | C4 | H10 | 112.7° | 110.5° |
C4 | C5 | N1 | 115.6° | 109.9° |
C4 | C5 | H7 | 108.5° | 109.9° |
H9 | C4 | H10 | 105.0° | 110.6° |
N1 | C5 | H7 | 105.4° | 109.9° |
C5 | N1 | C6 | 126.6° | 126.2° |
C5 | N1 | C16 | 127.8° | 126.3° |
C6 | N1 | C16 | 105.6° | 107.5° |
N1 | C6 | N2 | 114.4° | 109.9° |
N1 | C6 | H11 | 122.8° | 125.1° |
N1 | C16 | C7 | 105.7° | 105.9° |
N1 | C16 | N5 | 127.3° | 134.9° |
N2 | C6 | H11 | 122.8° | 125.0° |
C6 | N2 | C7 | 103.6° | 109.5° |
N2 | C7 | C8 | 132.3° | 134.7° |
N2 | C7 | C16 | 110.7° | 107.2° |
C8 | C7 | C16 | 117.0° | 118.1° |
C7 | C8 | N3 | 124.2° | 120.8° |
C7 | C8 | N4 | 117.2° | 118.4° |
C7 | C16 | N5 | 127.0° | 119.1° |
N3 | C8 | N4 | 118.5° | 120.8° |
C8 | N3 | C9 | 128.3° | 120.0° |
C8 | N3 | H26 | 103.6° | 120.0° |
C8 | N4 | C15 | 118.9° | 121.2° |
N3 | C9 | C10 | 124.4° | 109.5° |
N3 | C9 | H12 | 104.8° | 109.5° |
N3 | C9 | H13 | 101.3° | 109.4° |
C9 | N3 | H26 | 103.6° | 119.9° |
S2 | S1 | C11 | 118.5° | 103.0° |
S1 | S2 | C14 | 119.0° | 103.0° |
S1 | C11 | C10 | 106.5° | 109.5° |
S1 | C11 | H14 | 110.5° | 109.5° |
S1 | C11 | H15 | 111.1° | 109.5° |
S2 | C14 | C13 | 108.9° | 109.5° |
S2 | C14 | H16 | 109.6° | 109.5° |
S2 | C14 | H17 | 109.8° | 109.5° |
C10 | C9 | H12 | 104.8° | 109.5° |
C10 | C9 | H13 | 101.3° | 109.5° |
C9 | C10 | C11 | 106.9° | 109.5° |
C9 | C10 | H18 | 110.3° | 109.4° |
C9 | C10 | H19 | 110.9° | 109.5° |
H12 | C9 | H13 | 122.1° | 109.4° |
C11 | C10 | H18 | 110.4° | 109.5° |
C11 | C10 | H19 | 110.9° | 109.5° |
C10 | C11 | H14 | 110.5° | 109.5° |
C10 | C11 | H15 | 111.1° | 109.5° |
H18 | C10 | H19 | 107.5° | 109.5° |
H14 | C11 | H15 | 107.2° | 109.4° |
C13 | C12 | H20 | 109.5° | 109.5° |
C13 | C12 | H21 | 109.5° | 109.5° |
C13 | C12 | H22 | 109.5° | 109.4° |
C12 | C13 | C14 | 104.0° | 109.5° |
C12 | C13 | H23 | 111.4° | 109.5° |
C12 | C13 | H24 | 112.5° | 109.5° |
H20 | C12 | H21 | 109.4° | 109.5° |
H20 | C12 | H22 | 109.4° | 109.5° |
H21 | C12 | H22 | 109.5° | 109.5° |
C14 | C13 | H23 | 111.4° | 109.5° |
C14 | C13 | H24 | 112.5° | 109.5° |
C13 | C14 | H16 | 109.7° | 109.5° |
C13 | C14 | H17 | 109.7° | 109.5° |
H23 | C13 | H24 | 105.3° | 109.4° |
H16 | C14 | H17 | 109.1° | 109.4° |
N4 | C15 | N5 | 129.6° | 122.4° |
N4 | C15 | H25 | 115.2° | 118.8° |
N5 | C15 | H25 | 115.2° | 118.8° |
C15 | N5 | C16 | 110.3° | 120.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | P1 | O2 | O3 | 119.2° | 120.0° |
O1 | P1 | O2 | O6 | 127.0° | 119.9° |
O1 | P1 | O3 | O6 | 110.5° | 120.0° |
O1 | P1 | O2 | H1 | 70.7° | 180.0° |
O1 | P1 | O3 | C1 | 41.3° | 55.0° |
O1 | P1 | O6 | H2 | 154.7° | 60.0° |
O2 | P1 | O3 | O6 | 119.9° | 120.0° |
O2 | P1 | O3 | C1 | 170.9° | 65.0° |
O2 | P1 | O6 | H2 | 20.2° | 60.0° |
O3 | P1 | O2 | H1 | 48.5° | 59.9° |
P1 | O3 | C1 | C2 | 168.7° | 180.0° |
P1 | O3 | C1 | H3 | 48.7° | 60.0° |
P1 | O3 | C1 | H4 | 71.1° | 60.0° |
O3 | P1 | O6 | H2 | 96.6° | 180.0° |
O6 | P1 | O2 | H1 | 162.3° | 60.1° |
O6 | P1 | O3 | C1 | 69.2° | 175.0° |
O3 | C1 | C2 | H3 | 120.0° | 120.1° |
O3 | C1 | C2 | H4 | 120.2° | 120.0° |
O3 | C1 | H3 | H4 | 120.2° | 120.0° |
O3 | C1 | C2 | O4 | 67.3° | 66.5° |
O3 | C1 | C2 | C3 | 51.0° | 179.5° |
O3 | C1 | C2 | H5 | 170.1° | 56.4° |
C2 | C1 | H3 | H4 | 120.1° | 119.9° |
C1 | C2 | O4 | C3 | 122.7° | 118.5° |
C1 | C2 | O4 | H5 | 118.2° | 122.9° |
C1 | C2 | C3 | H5 | 118.2° | 123.0° |
C1 | C2 | O4 | C5 | 136.9° | 158.6° |
C1 | C2 | C3 | O5 | 127.3° | 86.3° |
C1 | C2 | C3 | C4 | 111.2° | 155.5° |
C1 | C2 | C3 | H6 | 8.5° | 37.3° |
H3 | C1 | C2 | O4 | 172.7° | 53.6° |
H3 | C1 | C2 | C3 | 69.0° | 60.5° |
H3 | C1 | C2 | H5 | 50.1° | 176.4° |
H4 | C1 | C2 | O4 | 52.9° | 173.5° |
H4 | C1 | C2 | C3 | 171.2° | 59.5° |
H4 | C1 | C2 | H5 | 69.7° | 63.6° |
O4 | C2 | C3 | H5 | 122.5° | 118.5° |
O4 | C2 | C3 | O5 | 113.5° | 155.2° |
O4 | C2 | C3 | C4 | 8.0° | 37.0° |
O4 | C2 | C3 | H6 | 127.8° | 81.2° |
C2 | O4 | C5 | C4 | 30.4° | 26.5° |
C2 | O4 | C5 | N1 | 153.2° | 146.0° |
C2 | O4 | C5 | H7 | 89.0° | 93.0° |
C3 | C2 | O4 | C5 | 14.3° | 40.0° |
C2 | C3 | O5 | C4 | 114.3° | 112.8° |
C2 | C3 | O5 | H6 | 125.4° | 123.5° |
C2 | C3 | C4 | H6 | 125.3° | 118.1° |
C2 | C3 | O5 | H8 | 33.0° | 180.0° |
C2 | C3 | C4 | C5 | 25.2° | 20.9° |
C2 | C3 | C4 | H9 | 94.8° | 139.5° |
C2 | C3 | C4 | H10 | 147.4° | 97.8° |
H5 | C2 | O4 | C5 | 104.9° | 78.6° |
H5 | C2 | C3 | O5 | 9.1° | 36.7° |
H5 | C2 | C3 | C4 | 130.6° | 81.5° |
H5 | C2 | C3 | H6 | 109.7° | 160.3° |
O4 | C5 | C4 | C3 | 34.1° | 2.1° |
O4 | C5 | C4 | N1 | 117.1° | 119.4° |
O4 | C5 | C4 | H7 | 124.9° | 119.5° |
O4 | C5 | C4 | H9 | 85.9° | 116.7° |
O4 | C5 | C4 | H10 | 156.3° | 120.7° |
O4 | C5 | N1 | H7 | 125.0° | 121.1° |
O4 | C5 | N1 | C6 | 64.5° | 23.6° |
O4 | C5 | N1 | C16 | 115.1° | 156.7° |
O5 | C3 | C4 | H6 | 119.3° | 123.6° |
O5 | C3 | C4 | C5 | 90.3° | 139.1° |
O5 | C3 | C4 | H9 | 149.7° | 102.2° |
O5 | C3 | C4 | H10 | 31.9° | 20.4° |
C4 | C3 | O5 | H8 | 147.2° | 67.3° |
C3 | C4 | C5 | H9 | 120.0° | 118.7° |
C3 | C4 | C5 | H10 | 122.2° | 118.6° |
C3 | C4 | H9 | H10 | 122.4° | 122.6° |
C3 | C4 | C5 | N1 | 151.2° | 121.5° |
C3 | C4 | C5 | H7 | 90.8° | 117.4° |
H6 | C3 | O5 | H8 | 92.4° | 56.4° |
H6 | C3 | C4 | C5 | 150.5° | 97.3° |
H6 | C3 | C4 | H9 | 30.4° | 21.4° |
H6 | C3 | C4 | H10 | 87.4° | 144.1° |
C5 | C4 | H9 | H10 | 122.4° | 122.6° |
C4 | C5 | N1 | H7 | 119.7° | 121.1° |
C4 | C5 | N1 | C6 | 50.8° | 94.3° |
C4 | C5 | N1 | C16 | 129.6° | 85.4° |
H9 | C4 | C5 | N1 | 31.2° | 2.8° |
H9 | C4 | C5 | H7 | 149.2° | 123.9° |
H10 | C4 | C5 | N1 | 86.7° | 119.9° |
H10 | C4 | C5 | H7 | 31.4° | 1.2° |
C5 | N1 | C6 | C16 | 179.7° | 179.7° |
C5 | N1 | C6 | N2 | 179.4° | 180.0° |
C5 | N1 | C6 | H11 | 0.6° | 0.1° |
C5 | N1 | C16 | C7 | 179.4° | 179.9° |
C5 | N1 | C16 | N5 | 0.8° | 0.8° |
H7 | C5 | N1 | C6 | 170.5° | 144.7° |
H7 | C5 | N1 | C16 | 9.8° | 35.7° |
N1 | C6 | N2 | H11 | 180.0° | 179.9° |
N1 | C6 | N2 | C7 | 0.2° | 0.0° |
C6 | N1 | C16 | C7 | 0.3° | 0.4° |
C6 | N1 | C16 | N5 | 179.5° | 179.5° |
C16 | N1 | C6 | N2 | 0.3° | 0.3° |
C16 | N1 | C6 | H11 | 179.7° | 179.8° |
N1 | C16 | C7 | N2 | 0.2° | 0.4° |
N1 | C16 | C7 | C8 | 180.0° | 179.8° |
N1 | C16 | C7 | N5 | 179.8° | 179.2° |
N1 | C16 | N5 | C15 | 179.9° | 179.6° |
C6 | N2 | C7 | C8 | 179.7° | 180.0° |
C6 | N2 | C7 | C16 | 0.0° | 0.3° |
H11 | C6 | N2 | C7 | 179.8° | 180.0° |
N2 | C7 | C8 | C16 | 179.8° | 179.7° |
N2 | C7 | C8 | N3 | 1.1° | 0.0° |
N2 | C7 | C8 | N4 | 179.7° | 179.9° |
N2 | C7 | C16 | N5 | 179.6° | 179.7° |
C7 | C8 | N3 | N4 | 179.2° | 179.9° |
C7 | C8 | N3 | C9 | 0.5° | 180.0° |
C7 | C8 | N4 | C15 | 0.1° | 0.1° |
C8 | C7 | C16 | N5 | 0.2° | 0.6° |
C7 | C8 | N3 | H26 | 119.5° | 0.1° |
C16 | C7 | C8 | N3 | 179.1° | 179.6° |
C16 | C7 | C8 | N4 | 0.1° | 0.3° |
C7 | C16 | N5 | C15 | 0.1° | 0.6° |
C8 | N3 | C9 | H26 | 120.0° | 179.9° |
C8 | N3 | C9 | C10 | 88.5° | 180.0° |
C8 | N3 | C9 | H12 | 151.4° | 60.0° |
C8 | N3 | C9 | H13 | 23.7° | 59.9° |
N3 | C8 | N4 | C15 | 179.3° | 180.0° |
N4 | C8 | N3 | C9 | 178.7° | 0.1° |
C8 | N4 | C15 | N5 | 0.1° | 0.0° |
C8 | N4 | C15 | H25 | 179.9° | 179.9° |
N4 | C8 | N3 | H26 | 61.3° | 180.0° |
N3 | C9 | C10 | H12 | 120.0° | 120.0° |
N3 | C9 | C10 | H13 | 112.2° | 120.0° |
N3 | C9 | H12 | H13 | 113.8° | 119.9° |
N3 | C9 | C10 | C11 | 179.2° | 180.0° |
N3 | C9 | C10 | H18 | 60.8° | 60.0° |
N3 | C9 | C10 | H19 | 58.2° | 60.0° |
S2 | S1 | C11 | C10 | 49.0° | 70.0° |
S2 | S1 | C11 | H14 | 71.0° | 170.0° |
S2 | S1 | C11 | H15 | 170.2° | 50.0° |
S1 | S2 | C14 | C13 | 52.8° | 70.0° |
S1 | S2 | C14 | H16 | 67.2° | 170.0° |
S1 | S2 | C14 | H17 | 173.0° | 50.0° |
C11 | S1 | S2 | C14 | 102.8° | 85.0° |
S1 | C11 | C10 | C9 | 89.5° | 180.0° |
S1 | C11 | C10 | H14 | 120.0° | 120.0° |
S1 | C11 | C10 | H15 | 121.1° | 120.1° |
S1 | C11 | C10 | H18 | 150.5° | 60.0° |
S1 | C11 | C10 | H19 | 31.5° | 60.0° |
S1 | C11 | H14 | H15 | 121.2° | 120.0° |
S2 | C14 | C13 | C12 | 91.0° | 180.0° |
S2 | C14 | C13 | H16 | 120.0° | 120.0° |
S2 | C14 | C13 | H17 | 120.2° | 120.0° |
S2 | C14 | C13 | H23 | 149.0° | 60.0° |
S2 | C14 | C13 | H24 | 31.1° | 60.0° |
S2 | C14 | H16 | H17 | 120.2° | 120.0° |
C10 | C9 | H12 | H13 | 113.8° | 120.0° |
C9 | C10 | C11 | H18 | 120.0° | 120.0° |
C9 | C10 | C11 | H19 | 121.0° | 120.0° |
C9 | C10 | H18 | H19 | 121.0° | 120.0° |
C9 | C10 | C11 | H14 | 150.5° | 60.0° |
C9 | C10 | C11 | H15 | 31.7° | 60.0° |
C10 | C9 | N3 | H26 | 31.4° | 0.1° |
H12 | C9 | C10 | C11 | 59.2° | 60.0° |
H12 | C9 | C10 | H18 | 179.2° | 179.9° |
H12 | C9 | C10 | H19 | 61.8° | 60.1° |
H12 | C9 | N3 | H26 | 88.6° | 120.1° |
H13 | C9 | C10 | C11 | 68.6° | 60.0° |
H13 | C9 | C10 | H18 | 51.4° | 60.0° |
H13 | C9 | C10 | H19 | 170.4° | 180.0° |
H13 | C9 | N3 | H26 | 143.6° | 120.0° |
C11 | C10 | H18 | H19 | 121.1° | 120.0° |
C10 | C11 | H14 | H15 | 121.2° | 120.0° |
H18 | C10 | C11 | H14 | 30.5° | 60.0° |
H18 | C10 | C11 | H15 | 88.4° | 179.9° |
H19 | C10 | C11 | H14 | 88.5° | 180.0° |
H19 | C10 | C11 | H15 | 152.7° | 60.1° |
C13 | C12 | H20 | H21 | 120.0° | 120.0° |
C13 | C12 | H20 | H22 | 120.0° | 120.0° |
C13 | C12 | H21 | H22 | 120.0° | 119.9° |
C12 | C13 | C14 | H23 | 120.0° | 120.0° |
C12 | C13 | C14 | H24 | 122.1° | 120.0° |
C12 | C13 | H23 | H24 | 122.2° | 120.0° |
C12 | C13 | C14 | H16 | 149.1° | 60.0° |
C12 | C13 | C14 | H17 | 29.3° | 60.0° |
H20 | C12 | H21 | H22 | 120.0° | 120.0° |
H20 | C12 | C13 | C14 | 159.8° | 60.0° |
H20 | C12 | C13 | H23 | 80.2° | 60.0° |
H20 | C12 | C13 | H24 | 37.8° | 180.0° |
H21 | C12 | C13 | C14 | 80.2° | 60.0° |
H21 | C12 | C13 | H23 | 39.8° | 180.0° |
H21 | C12 | C13 | H24 | 157.7° | 60.0° |
H22 | C12 | C13 | C14 | 39.8° | 180.0° |
H22 | C12 | C13 | H23 | 159.8° | 60.0° |
H22 | C12 | C13 | H24 | 82.2° | 60.0° |
C14 | C13 | H23 | H24 | 122.2° | 120.0° |
C13 | C14 | H16 | H17 | 120.2° | 120.0° |
H23 | C13 | C14 | H16 | 29.0° | 60.0° |
H23 | C13 | C14 | H17 | 90.7° | 180.0° |
H24 | C13 | C14 | H16 | 88.9° | 180.0° |
H24 | C13 | C14 | H17 | 151.3° | 60.0° |
N4 | C15 | N5 | H25 | 180.0° | 180.0° |
N4 | C15 | N5 | C16 | 0.0° | 0.3° |
H25 | C15 | N5 | C16 | 180.0° | 179.7° |