PRD_001052
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | doub | 1.21Å | 1.24Å | |
C1 | C2 | sing | 1.51Å | 1.51Å | |
C2 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
N1 | C3 | sing | 1.46Å | 1.47Å | |
N1 | H4 | sing | 0.97Å | 1.00Å | |
C3 | C4 | sing | 1.51Å | 1.52Å | |
C3 | C5 | sing | 1.53Å | 1.54Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C4 | O2 | doub | 1.21Å | 1.23Å | |
C5 | C6 | sing | 1.51Å | 1.52Å | |
C5 | H6 | sing | 1.09Å | 1.10Å | |
C5 | H7 | sing | 1.09Å | 1.10Å | |
C6 | O3 | doub | 1.21Å | 1.26Å | |
C6 | O4 | sing | 1.34Å | 1.26Å | |
O4 | H8 | sing | 0.97Å | 0.95Å | |
N2 | C7 | sing | 1.46Å | 1.47Å | |
N2 | H9 | sing | 0.97Å | 1.00Å | |
C7 | C8 | sing | 1.51Å | 1.54Å | |
C7 | C9 | sing | 1.53Å | 1.56Å | |
C7 | H10 | sing | 1.09Å | 1.10Å | |
C8 | O5 | doub | 1.21Å | 1.23Å | |
C9 | C10 | sing | 1.53Å | 1.55Å | |
C9 | C11 | sing | 1.53Å | 1.50Å | |
C9 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C10 | H14 | sing | 1.09Å | 1.10Å | |
C11 | H15 | sing | 1.09Å | 1.10Å | |
C11 | H16 | sing | 1.09Å | 1.10Å | |
C11 | H17 | sing | 1.09Å | 1.10Å | |
N3 | C12 | sing | 1.47Å | 1.48Å | |
N3 | H18 | sing | 0.97Å | 1.00Å | |
C12 | C13 | sing | 1.51Å | 1.53Å | |
C12 | C14 | sing | 1.53Å | 1.53Å | |
C12 | H19 | sing | 1.09Å | 1.10Å | |
C13 | O6 | doub | 1.21Å | 1.23Å | |
C14 | H20 | sing | 1.09Å | 1.10Å | |
C14 | H21 | sing | 1.09Å | 1.10Å | |
C14 | H22 | sing | 1.09Å | 1.10Å | |
N4 | C15 | sing | 1.47Å | 1.47Å | |
N4 | H23 | sing | 0.97Å | 1.00Å | |
C15 | C16 | sing | 1.51Å | 1.54Å | |
C15 | C17 | sing | 1.53Å | 1.53Å | |
C15 | H24 | sing | 1.09Å | 1.10Å | |
C16 | O7 | doub | 1.21Å | 1.26Å | |
C16 | H25 | sing | 1.08Å | 1.08Å | |
C17 | C18 | sing | 1.51Å | 1.50Å | |
C17 | H26 | sing | 1.09Å | 1.10Å | |
C17 | H27 | sing | 1.09Å | 1.10Å | |
C18 | O8 | doub | 1.21Å | 1.25Å | |
C18 | O9 | sing | 1.34Å | 1.26Å | |
O9 | H28 | sing | 0.97Å | 0.95Å | |
C1 | N1 | sing | 1.35Å | 1.33Å | |
C4 | N2 | sing | 1.35Å | 1.34Å | |
C8 | N3 | sing | 1.35Å | 1.34Å | |
C13 | N4 | sing | 1.35Å | 1.33Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 121.9° | 120.0° |
O1 | C1 | N1 | 120.9° | 120.0° |
C1 | C2 | H1 | 109.5° | 109.4° |
C1 | C2 | H2 | 109.5° | 109.5° |
C1 | C2 | H3 | 109.5° | 109.4° |
C2 | C1 | N1 | 117.0° | 120.0° |
H1 | C2 | H2 | 109.4° | 109.6° |
H1 | C2 | H3 | 109.5° | 109.5° |
H2 | C2 | H3 | 109.5° | 109.4° |
C3 | N1 | H4 | 119.7° | 120.1° |
N1 | C3 | C4 | 110.4° | 109.5° |
N1 | C3 | C5 | 110.7° | 109.5° |
N1 | C3 | H5 | 108.6° | 109.5° |
C3 | N1 | C1 | 120.6° | 120.0° |
H4 | N1 | C1 | 119.7° | 120.0° |
C4 | C3 | C5 | 111.6° | 109.4° |
C4 | C3 | H5 | 107.9° | 109.5° |
C3 | C4 | O2 | 120.4° | 120.0° |
C3 | C4 | N2 | 116.3° | 120.0° |
C5 | C3 | H5 | 107.6° | 109.5° |
C3 | C5 | C6 | 112.3° | 109.4° |
C3 | C5 | H6 | 108.8° | 109.4° |
C3 | C5 | H7 | 108.8° | 109.5° |
O2 | C4 | N2 | 123.3° | 120.0° |
C6 | C5 | H6 | 108.8° | 109.5° |
C6 | C5 | H7 | 108.8° | 109.5° |
C5 | C6 | O3 | 118.3° | 120.1° |
C5 | C6 | O4 | 119.1° | 119.9° |
H6 | C5 | H7 | 109.5° | 109.5° |
O3 | C6 | O4 | 122.6° | 120.0° |
C6 | O4 | H8 | 109.5° | 117.0° |
C7 | N2 | H9 | 118.4° | 119.9° |
N2 | C7 | C8 | 108.9° | 109.5° |
N2 | C7 | C9 | 112.1° | 109.4° |
N2 | C7 | H10 | 109.3° | 109.4° |
C7 | N2 | C4 | 123.1° | 120.1° |
H9 | N2 | C4 | 118.4° | 120.0° |
C8 | C7 | C9 | 109.9° | 109.5° |
C8 | C7 | H10 | 108.4° | 109.5° |
C7 | C8 | O5 | 119.7° | 120.0° |
C7 | C8 | N3 | 117.4° | 120.0° |
C9 | C7 | H10 | 108.1° | 109.4° |
C7 | C9 | C10 | 111.4° | 109.5° |
C7 | C9 | C11 | 111.3° | 109.5° |
C7 | C9 | H11 | 107.9° | 109.4° |
O5 | C8 | N3 | 122.8° | 120.0° |
C10 | C9 | C11 | 109.5° | 109.5° |
C10 | C9 | H11 | 108.0° | 109.5° |
C9 | C10 | H12 | 109.5° | 109.4° |
C9 | C10 | H13 | 109.5° | 109.5° |
C9 | C10 | H14 | 109.5° | 109.4° |
C11 | C9 | H11 | 108.7° | 109.5° |
C9 | C11 | H15 | 109.5° | 109.5° |
C9 | C11 | H16 | 109.5° | 109.5° |
C9 | C11 | H17 | 109.4° | 109.5° |
H12 | C10 | H13 | 109.5° | 109.5° |
H12 | C10 | H14 | 109.5° | 109.5° |
H13 | C10 | H14 | 109.5° | 109.5° |
H15 | C11 | H16 | 109.4° | 109.4° |
H15 | C11 | H17 | 109.5° | 109.4° |
H16 | C11 | H17 | 109.5° | 109.5° |
C12 | N3 | H18 | 119.1° | 120.0° |
N3 | C12 | C13 | 114.7° | 109.5° |
N3 | C12 | C14 | 110.0° | 109.4° |
N3 | C12 | H19 | 107.9° | 109.5° |
C12 | N3 | C8 | 121.7° | 120.0° |
H18 | N3 | C8 | 119.1° | 120.0° |
C13 | C12 | C14 | 109.3° | 109.5° |
C13 | C12 | H19 | 107.3° | 109.5° |
C12 | C13 | O6 | 120.4° | 120.0° |
C12 | C13 | N4 | 116.5° | 120.0° |
C14 | C12 | H19 | 107.3° | 109.4° |
C12 | C14 | H20 | 109.5° | 109.4° |
C12 | C14 | H21 | 109.5° | 109.5° |
C12 | C14 | H22 | 109.5° | 109.5° |
O6 | C13 | N4 | 123.1° | 120.0° |
H20 | C14 | H21 | 109.4° | 109.5° |
H20 | C14 | H22 | 109.4° | 109.5° |
H21 | C14 | H22 | 109.5° | 109.5° |
C15 | N4 | H23 | 118.5° | 120.0° |
N4 | C15 | C16 | 114.2° | 109.5° |
N4 | C15 | C17 | 110.3° | 109.4° |
N4 | C15 | H24 | 108.0° | 109.4° |
C15 | N4 | C13 | 123.0° | 120.0° |
H23 | N4 | C13 | 118.5° | 120.0° |
C16 | C15 | C17 | 109.5° | 109.5° |
C16 | C15 | H24 | 107.2° | 109.5° |
C15 | C16 | O7 | 121.5° | 120.0° |
C15 | C16 | H25 | 119.2° | 120.0° |
C17 | C15 | H24 | 107.3° | 109.5° |
C15 | C17 | C18 | 112.3° | 109.4° |
C15 | C17 | H26 | 108.8° | 109.5° |
C15 | C17 | H27 | 108.8° | 109.4° |
O7 | C16 | H25 | 119.3° | 120.0° |
C18 | C17 | H26 | 108.8° | 109.5° |
C18 | C17 | H27 | 108.8° | 109.5° |
C17 | C18 | O8 | 117.4° | 120.0° |
C17 | C18 | O9 | 117.7° | 120.0° |
H26 | C17 | H27 | 109.4° | 109.5° |
O8 | C18 | O9 | 124.9° | 120.0° |
C18 | O9 | H28 | 109.5° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | N1 | 174.5° | 179.7° |
O1 | C1 | C2 | H1 | 0.0° | 0.0° |
O1 | C1 | C2 | H2 | 120.0° | 120.1° |
O1 | C1 | C2 | H3 | 120.0° | 120.0° |
O1 | C1 | N1 | C3 | 5.6° | 4.9° |
O1 | C1 | N1 | H4 | 174.4° | 175.0° |
C1 | C2 | H1 | H2 | 120.0° | 120.0° |
C1 | C2 | H1 | H3 | 120.0° | 120.0° |
C1 | C2 | H2 | H3 | 120.0° | 119.9° |
C2 | C1 | N1 | C3 | 179.9° | 174.8° |
C2 | C1 | N1 | H4 | 0.1° | 5.3° |
H1 | C2 | H2 | H3 | 120.0° | 120.1° |
H1 | C2 | C1 | N1 | 174.5° | 179.7° |
H2 | C2 | C1 | N1 | 54.5° | 59.7° |
H3 | C2 | C1 | N1 | 65.5° | 60.2° |
C3 | N1 | H4 | C1 | 180.0° | 180.0° |
N1 | C3 | C4 | C5 | 123.5° | 120.0° |
N1 | C3 | C4 | H5 | 118.5° | 120.0° |
N1 | C3 | C5 | H5 | 118.5° | 120.1° |
N1 | C3 | C4 | O2 | 43.4° | 0.1° |
N1 | C3 | C5 | C6 | 66.6° | 64.2° |
N1 | C3 | C5 | H6 | 53.9° | 55.8° |
N1 | C3 | C5 | H7 | 173.0° | 175.8° |
N1 | C3 | C4 | N2 | 134.6° | 180.0° |
H4 | N1 | C3 | C4 | 96.3° | 94.3° |
H4 | N1 | C3 | C5 | 27.8° | 25.6° |
H4 | N1 | C3 | H5 | 145.7° | 145.6° |
C4 | C3 | C5 | H5 | 118.2° | 120.0° |
C3 | C4 | O2 | N2 | 177.9° | 180.0° |
C4 | C3 | C5 | C6 | 170.1° | 175.9° |
C4 | C3 | C5 | H6 | 69.5° | 64.2° |
C4 | C3 | C5 | H7 | 49.7° | 55.9° |
C3 | C4 | N2 | C7 | 178.0° | 180.0° |
C3 | C4 | N2 | H9 | 2.0° | 0.0° |
C4 | C3 | N1 | C1 | 83.7° | 85.7° |
C5 | C3 | C4 | O2 | 80.1° | 120.0° |
C3 | C5 | C6 | H6 | 120.4° | 119.9° |
C3 | C5 | C6 | H7 | 120.4° | 120.0° |
C3 | C5 | H6 | H7 | 118.7° | 120.0° |
C3 | C5 | C6 | O3 | 50.1° | 5.8° |
C3 | C5 | C6 | O4 | 130.4° | 174.2° |
C5 | C3 | N1 | C1 | 152.2° | 154.3° |
C5 | C3 | C4 | N2 | 101.9° | 60.0° |
H5 | C3 | C4 | O2 | 161.9° | 120.0° |
H5 | C3 | C5 | C6 | 51.9° | 55.9° |
H5 | C3 | C5 | H6 | 172.4° | 175.8° |
H5 | C3 | C5 | H7 | 68.5° | 64.1° |
H5 | C3 | N1 | C1 | 34.3° | 34.3° |
H5 | C3 | C4 | N2 | 16.2° | 60.0° |
O2 | C4 | N2 | C7 | 4.0° | 0.0° |
O2 | C4 | N2 | H9 | 176.0° | 179.9° |
C6 | C5 | H6 | H7 | 118.7° | 120.1° |
C5 | C6 | O3 | O4 | 179.4° | 180.0° |
C5 | C6 | O4 | H8 | 179.4° | 180.0° |
H6 | C5 | C6 | O3 | 170.6° | 125.7° |
H6 | C5 | C6 | O4 | 10.0° | 54.3° |
H7 | C5 | C6 | O3 | 70.3° | 114.2° |
H7 | C5 | C6 | O4 | 109.1° | 65.8° |
O3 | C6 | O4 | H8 | 0.0° | 0.1° |
C7 | N2 | H9 | C4 | 180.0° | 180.0° |
N2 | C7 | C8 | C9 | 123.2° | 120.0° |
N2 | C7 | C8 | H10 | 118.8° | 120.0° |
N2 | C7 | C9 | H10 | 120.6° | 119.9° |
N2 | C7 | C8 | O5 | 14.1° | 17.7° |
N2 | C7 | C9 | C10 | 57.8° | 64.7° |
N2 | C7 | C9 | C11 | 64.7° | 55.3° |
N2 | C7 | C9 | H11 | 176.2° | 175.3° |
N2 | C7 | C8 | N3 | 168.3° | 162.2° |
H9 | N2 | C7 | C8 | 43.6° | 25.0° |
H9 | N2 | C7 | C9 | 78.3° | 95.0° |
H9 | N2 | C7 | H10 | 161.8° | 145.1° |
C8 | C7 | C9 | H10 | 118.1° | 120.1° |
C7 | C8 | O5 | N3 | 177.5° | 179.9° |
C8 | C7 | C9 | C10 | 179.1° | 175.3° |
C8 | C7 | C9 | C11 | 56.6° | 64.7° |
C8 | C7 | C9 | H11 | 62.5° | 55.2° |
C7 | C8 | N3 | C12 | 179.5° | 175.0° |
C7 | C8 | N3 | H18 | 0.5° | 5.1° |
C8 | C7 | N2 | C4 | 136.4° | 155.0° |
C9 | C7 | C8 | O5 | 109.2° | 102.3° |
C7 | C9 | C10 | C11 | 123.5° | 120.0° |
C7 | C9 | C10 | H11 | 118.3° | 119.9° |
C7 | C9 | C11 | H11 | 118.6° | 119.9° |
C7 | C9 | C10 | H12 | 180.0° | 67.9° |
C7 | C9 | C10 | H13 | 60.0° | 172.1° |
C7 | C9 | C10 | H14 | 60.0° | 52.1° |
C7 | C9 | C11 | H15 | 180.0° | 59.9° |
C7 | C9 | C11 | H16 | 60.0° | 179.9° |
C7 | C9 | C11 | H17 | 60.0° | 60.1° |
C9 | C7 | N2 | C4 | 101.7° | 85.0° |
C9 | C7 | C8 | N3 | 68.5° | 77.8° |
H10 | C7 | C8 | O5 | 132.9° | 137.7° |
H10 | C7 | C9 | C10 | 62.8° | 55.2° |
H10 | C7 | C9 | C11 | 174.7° | 175.2° |
H10 | C7 | C9 | H11 | 55.6° | 64.8° |
H10 | C7 | N2 | C4 | 18.2° | 35.0° |
H10 | C7 | C8 | N3 | 49.5° | 42.3° |
O5 | C8 | N3 | C12 | 2.9° | 4.9° |
O5 | C8 | N3 | H18 | 177.1° | 175.0° |
C10 | C9 | C11 | H11 | 117.8° | 120.1° |
C9 | C10 | H12 | H13 | 120.0° | 120.0° |
C9 | C10 | H12 | H14 | 120.0° | 120.0° |
C9 | C10 | H13 | H14 | 120.0° | 120.0° |
C10 | C9 | C11 | H15 | 56.4° | 180.0° |
C10 | C9 | C11 | H16 | 63.6° | 60.0° |
C10 | C9 | C11 | H17 | 176.4° | 60.0° |
C11 | C9 | C10 | H12 | 56.5° | 52.2° |
C11 | C9 | C10 | H13 | 176.5° | 67.9° |
C11 | C9 | C10 | H14 | 63.5° | 172.1° |
C9 | C11 | H15 | H16 | 120.0° | 120.0° |
C9 | C11 | H15 | H17 | 120.0° | 120.0° |
C9 | C11 | H16 | H17 | 120.0° | 120.0° |
H11 | C9 | C10 | H12 | 61.7° | 172.2° |
H11 | C9 | C10 | H13 | 58.3° | 52.1° |
H11 | C9 | C10 | H14 | 178.3° | 67.8° |
H11 | C9 | C11 | H15 | 61.4° | 60.0° |
H11 | C9 | C11 | H16 | 178.6° | 60.0° |
H11 | C9 | C11 | H17 | 58.6° | 180.0° |
H12 | C10 | H13 | H14 | 120.0° | 120.0° |
H15 | C11 | H16 | H17 | 120.0° | 119.9° |
C12 | N3 | H18 | C8 | 180.0° | 179.9° |
N3 | C12 | C13 | C14 | 124.0° | 120.0° |
N3 | C12 | C13 | H19 | 119.8° | 120.1° |
N3 | C12 | C14 | H19 | 117.1° | 120.0° |
N3 | C12 | C13 | O6 | 40.9° | 0.0° |
N3 | C12 | C14 | H20 | 180.0° | 180.0° |
N3 | C12 | C14 | H21 | 60.0° | 60.0° |
N3 | C12 | C14 | H22 | 60.0° | 60.0° |
N3 | C12 | C13 | N4 | 140.9° | 179.9° |
H18 | N3 | C12 | C13 | 86.9° | 25.0° |
H18 | N3 | C12 | C14 | 36.8° | 95.0° |
H18 | N3 | C12 | H19 | 153.5° | 145.0° |
C13 | C12 | C14 | H19 | 116.1° | 120.0° |
C12 | C13 | O6 | N4 | 178.1° | 179.9° |
C13 | C12 | C14 | H20 | 53.2° | 60.0° |
C13 | C12 | C14 | H21 | 173.2° | 180.0° |
C13 | C12 | C14 | H22 | 66.8° | 60.0° |
C12 | C13 | N4 | C15 | 171.1° | 180.0° |
C12 | C13 | N4 | H23 | 8.9° | 0.0° |
C13 | C12 | N3 | C8 | 93.1° | 154.9° |
C14 | C12 | C13 | O6 | 83.1° | 119.9° |
C12 | C14 | H20 | H21 | 120.0° | 120.0° |
C12 | C14 | H20 | H22 | 120.0° | 120.0° |
C12 | C14 | H21 | H22 | 120.0° | 120.0° |
C14 | C12 | N3 | C8 | 143.2° | 85.1° |
C14 | C12 | C13 | N4 | 95.1° | 60.0° |
H19 | C12 | C13 | O6 | 160.8° | 120.1° |
H19 | C12 | C14 | H20 | 62.9° | 60.0° |
H19 | C12 | C14 | H21 | 57.1° | 60.0° |
H19 | C12 | C14 | H22 | 177.1° | 179.9° |
H19 | C12 | N3 | C8 | 26.4° | 34.9° |
H19 | C12 | C13 | N4 | 21.0° | 60.0° |
O6 | C13 | N4 | C15 | 7.1° | 0.0° |
O6 | C13 | N4 | H23 | 172.9° | 179.9° |
H20 | C14 | H21 | H22 | 120.0° | 120.1° |
C15 | N4 | H23 | C13 | 180.0° | 180.0° |
N4 | C15 | C16 | C17 | 124.2° | 120.0° |
N4 | C15 | C16 | H24 | 119.6° | 120.0° |
N4 | C15 | C17 | H24 | 117.5° | 120.0° |
N4 | C15 | C16 | O7 | 142.6° | 0.0° |
N4 | C15 | C16 | H25 | 37.3° | 180.0° |
N4 | C15 | C17 | C18 | 102.2° | 65.0° |
N4 | C15 | C17 | H26 | 18.2° | 55.0° |
N4 | C15 | C17 | H27 | 137.3° | 175.0° |
H23 | N4 | C15 | C16 | 99.7° | 95.0° |
H23 | N4 | C15 | C17 | 24.0° | 25.0° |
H23 | N4 | C15 | H24 | 141.1° | 145.1° |
C16 | C15 | C17 | H24 | 116.0° | 120.0° |
C15 | C16 | O7 | H25 | 180.0° | 180.0° |
C16 | C15 | C17 | C18 | 131.3° | 175.0° |
C16 | C15 | C17 | H26 | 108.3° | 65.0° |
C16 | C15 | C17 | H27 | 10.9° | 55.0° |
C16 | C15 | N4 | C13 | 80.3° | 85.0° |
C17 | C15 | C16 | O7 | 18.4° | 120.0° |
C17 | C15 | C16 | H25 | 161.6° | 60.0° |
C15 | C17 | C18 | H26 | 120.4° | 120.0° |
C15 | C17 | C18 | H27 | 120.4° | 119.9° |
C15 | C17 | H26 | H27 | 118.7° | 120.0° |
C15 | C17 | C18 | O8 | 158.0° | 0.0° |
C15 | C17 | C18 | O9 | 22.0° | 180.0° |
C17 | C15 | N4 | C13 | 156.0° | 155.0° |
H24 | C15 | C16 | O7 | 97.7° | 120.0° |
H24 | C15 | C16 | H25 | 82.3° | 60.1° |
H24 | C15 | C17 | C18 | 15.2° | 55.0° |
H24 | C15 | C17 | H26 | 135.7° | 175.0° |
H24 | C15 | C17 | H27 | 105.2° | 65.0° |
H24 | C15 | N4 | C13 | 38.9° | 35.0° |
C18 | C17 | H26 | H27 | 118.7° | 120.0° |
C17 | C18 | O8 | O9 | 180.0° | 180.0° |
C17 | C18 | O9 | H28 | 180.0° | 180.0° |
H26 | C17 | C18 | O8 | 37.6° | 120.0° |
H26 | C17 | C18 | O9 | 142.4° | 60.0° |
H27 | C17 | C18 | O8 | 81.5° | 120.0° |
H27 | C17 | C18 | O9 | 98.5° | 60.0° |
O8 | C18 | O9 | H28 | 0.0° | 0.0° |