PJG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N14 | C13 | sing | 1.47Å | 1.48Å | |
C13 | C9 | sing | 1.53Å | 1.55Å | |
C9 | N5 | sing | 1.47Å | 1.48Å | |
N5 | C1 | sing | 1.47Å | 1.49Å | |
C4 | C1 | sing | 1.53Å | 1.56Å | |
C4 | C8 | sing | 1.53Å | 1.55Å | |
C1 | C2 | sing | 1.53Å | 1.56Å | |
C1 | C3 | sing | 1.53Å | 1.56Å | |
C8 | C11 | sing | 1.53Å | 1.55Å | |
C8 | C12 | sing | 1.53Å | 1.55Å | |
C2 | C6 | sing | 1.53Å | 1.55Å | |
C11 | C6 | sing | 1.53Å | 1.55Å | |
C6 | C10 | sing | 1.53Å | 1.55Å | |
C3 | C7 | sing | 1.53Å | 1.55Å | |
C12 | C7 | sing | 1.53Å | 1.55Å | |
C7 | C10 | sing | 1.53Å | 1.55Å | |
C2 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.09Å | 1.10Å | |
C11 | H5 | sing | 1.09Å | 1.10Å | |
C11 | H6 | sing | 1.09Å | 1.10Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C4 | H13 | sing | 1.09Å | 1.10Å | |
C4 | H14 | sing | 1.09Å | 1.10Å | |
C6 | H15 | sing | 1.09Å | 1.10Å | |
C7 | 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 | |
N14 | H20 | sing | 1.01Å | 1.00Å | |
N14 | H21 | sing | 1.01Å | 1.00Å | |
N5 | H23 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N14 | C13 | C9 | 111.0° | 109.5° |
N14 | C13 | H9 | 109.1° | 109.5° |
N14 | C13 | H10 | 109.1° | 109.5° |
C13 | N14 | H20 | 109.5° | 111.0° |
C13 | N14 | H21 | 109.5° | 111.0° |
C13 | C9 | N5 | 111.0° | 109.5° |
C9 | C13 | H9 | 109.1° | 109.4° |
C9 | C13 | H10 | 109.1° | 109.5° |
C13 | C9 | H18 | 109.1° | 109.5° |
C13 | C9 | H19 | 109.1° | 109.5° |
C9 | N5 | C1 | 121.4° | 111.0° |
N5 | C9 | H18 | 109.1° | 109.5° |
N5 | C9 | H19 | 109.1° | 109.5° |
C9 | N5 | H23 | 106.4° | 111.0° |
N5 | C1 | C4 | 112.1° | 109.5° |
N5 | C1 | C2 | 106.7° | 109.5° |
N5 | C1 | C3 | 111.9° | 109.4° |
C1 | N5 | H23 | 106.4° | 111.0° |
C1 | C4 | C8 | 109.7° | 109.4° |
C4 | C1 | C2 | 108.7° | 109.5° |
C4 | C1 | C3 | 109.0° | 109.5° |
C1 | C4 | H13 | 109.4° | 109.5° |
C1 | C4 | H14 | 109.4° | 109.5° |
C4 | C8 | C11 | 110.0° | 109.5° |
C4 | C8 | C12 | 109.9° | 109.5° |
C8 | C4 | H13 | 109.4° | 109.5° |
C8 | C4 | H14 | 109.4° | 109.5° |
C4 | C8 | H17 | 109.3° | 109.4° |
C2 | C1 | C3 | 108.2° | 109.5° |
C1 | C2 | C6 | 110.8° | 109.5° |
C1 | C2 | H1 | 109.1° | 109.5° |
C1 | C2 | H2 | 109.1° | 109.5° |
C1 | C3 | C7 | 110.2° | 109.4° |
C1 | C3 | H3 | 109.3° | 109.5° |
C1 | C3 | H4 | 109.3° | 109.5° |
C11 | C8 | C12 | 109.0° | 109.5° |
C8 | C11 | C6 | 109.4° | 109.5° |
C8 | C11 | H5 | 109.5° | 109.4° |
C8 | C11 | H6 | 109.5° | 109.5° |
C11 | C8 | H17 | 109.3° | 109.5° |
C8 | C12 | C7 | 109.3° | 109.4° |
C8 | C12 | H7 | 109.5° | 109.4° |
C8 | C12 | H8 | 109.5° | 109.4° |
C12 | C8 | H17 | 109.3° | 109.5° |
C2 | C6 | C11 | 109.3° | 109.5° |
C2 | C6 | C10 | 109.4° | 109.4° |
C6 | C2 | H1 | 109.2° | 109.5° |
C6 | C2 | H2 | 109.1° | 109.4° |
C2 | C6 | H15 | 109.5° | 109.4° |
C11 | C6 | C10 | 109.7° | 109.5° |
C6 | C11 | H5 | 109.5° | 109.5° |
C6 | C11 | H6 | 109.5° | 109.5° |
C11 | C6 | H15 | 109.5° | 109.5° |
C6 | C10 | C7 | 109.0° | 109.5° |
C6 | C10 | H11 | 109.6° | 109.5° |
C6 | C10 | H12 | 109.6° | 109.4° |
C10 | C6 | H15 | 109.5° | 109.5° |
C3 | C7 | C12 | 109.3° | 109.5° |
C3 | C7 | C10 | 110.0° | 109.5° |
C7 | C3 | H3 | 109.3° | 109.4° |
C7 | C3 | H4 | 109.3° | 109.5° |
C3 | C7 | H16 | 109.3° | 109.5° |
C12 | C7 | C10 | 109.6° | 109.5° |
C7 | C12 | H7 | 109.5° | 109.5° |
C7 | C12 | H8 | 109.5° | 109.5° |
C12 | C7 | H16 | 109.3° | 109.4° |
C7 | C10 | H11 | 109.6° | 109.5° |
C7 | C10 | H12 | 109.6° | 109.5° |
C10 | C7 | H16 | 109.3° | 109.5° |
H1 | C2 | H2 | 109.5° | 109.5° |
H3 | C3 | H4 | 109.5° | 109.5° |
H5 | C11 | H6 | 109.5° | 109.5° |
H7 | C12 | H8 | 109.4° | 109.5° |
H9 | C13 | H10 | 109.5° | 109.5° |
H11 | C10 | H12 | 109.5° | 109.5° |
H13 | C4 | H14 | 109.4° | 109.5° |
H18 | C9 | H19 | 109.5° | 109.5° |
H20 | N14 | H21 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N14 | C13 | C9 | H9 | 120.2° | 120.0° |
N14 | C13 | C9 | H10 | 120.2° | 120.0° |
N14 | C13 | C9 | N5 | 175.0° | 180.0° |
N14 | C13 | H9 | H10 | 119.3° | 120.0° |
N14 | C13 | C9 | H18 | 54.8° | 60.0° |
N14 | C13 | C9 | H19 | 64.8° | 60.0° |
C13 | N14 | H20 | H21 | 120.0° | 124.0° |
C13 | C9 | N5 | H18 | 120.2° | 120.0° |
C13 | C9 | N5 | H19 | 120.2° | 120.1° |
C13 | C9 | N5 | C1 | 122.3° | 180.0° |
C9 | C13 | H9 | H10 | 119.3° | 120.0° |
C13 | C9 | H18 | H19 | 119.3° | 120.0° |
C9 | C13 | N14 | H20 | 180.0° | 56.0° |
C9 | C13 | N14 | H21 | 60.0° | 180.0° |
C13 | C9 | N5 | H23 | 116.1° | 56.1° |
C9 | N5 | C1 | H23 | 121.6° | 124.0° |
C9 | N5 | C1 | C4 | 41.0° | 60.0° |
C9 | N5 | C1 | C2 | 159.9° | 180.0° |
C9 | N5 | C1 | C3 | 81.9° | 60.0° |
N5 | C9 | C13 | H9 | 64.8° | 60.0° |
N5 | C9 | C13 | H10 | 54.8° | 60.0° |
N5 | C9 | H18 | H19 | 119.3° | 120.0° |
N5 | C1 | C4 | C2 | 117.7° | 120.0° |
N5 | C1 | C4 | C3 | 124.5° | 119.9° |
N5 | C1 | C4 | C8 | 176.5° | 180.0° |
N5 | C1 | C2 | C3 | 120.6° | 119.9° |
N5 | C1 | C2 | C6 | 179.8° | 180.0° |
N5 | C1 | C3 | C7 | 176.0° | 180.0° |
N5 | C1 | C2 | H1 | 59.6° | 60.0° |
N5 | C1 | C2 | H2 | 60.0° | 60.1° |
N5 | C1 | C3 | H3 | 63.9° | 60.1° |
N5 | C1 | C3 | H4 | 55.9° | 60.0° |
N5 | C1 | C4 | H13 | 56.5° | 60.1° |
N5 | C1 | C4 | H14 | 63.4° | 60.0° |
C1 | N5 | C9 | H18 | 2.1° | 60.0° |
C1 | N5 | C9 | H19 | 117.5° | 60.0° |
C1 | C4 | C8 | H13 | 120.1° | 120.0° |
C1 | C4 | C8 | H14 | 120.1° | 120.0° |
C4 | C1 | C2 | C3 | 118.3° | 120.0° |
C1 | C4 | C8 | C11 | 60.2° | 60.0° |
C1 | C4 | C8 | C12 | 59.9° | 60.0° |
C4 | C1 | C2 | C6 | 59.1° | 60.0° |
C4 | C1 | C3 | C7 | 59.5° | 60.0° |
C4 | C1 | C2 | H1 | 179.3° | 180.0° |
C4 | C1 | C2 | H2 | 61.1° | 59.9° |
C4 | C1 | C3 | H3 | 60.7° | 59.9° |
C4 | C1 | C3 | H4 | 179.5° | 180.0° |
C1 | C4 | H13 | H14 | 119.9° | 120.0° |
C1 | C4 | C8 | H17 | 179.8° | 180.0° |
C4 | C1 | N5 | H23 | 162.6° | 176.1° |
C8 | C4 | C1 | C2 | 58.8° | 60.0° |
C8 | C4 | C1 | C3 | 59.0° | 60.0° |
C4 | C8 | C11 | C12 | 120.6° | 120.0° |
C4 | C8 | C11 | H17 | 120.0° | 120.0° |
C4 | C8 | C12 | H17 | 119.9° | 120.0° |
C4 | C8 | C11 | C6 | 60.2° | 60.0° |
C4 | C8 | C12 | C7 | 60.2° | 60.0° |
C4 | C8 | C11 | H5 | 59.8° | 180.0° |
C4 | C8 | C11 | H6 | 179.9° | 60.0° |
C4 | C8 | C12 | H7 | 179.8° | 60.0° |
C4 | C8 | C12 | H8 | 59.8° | 180.0° |
C8 | C4 | H13 | H14 | 119.9° | 120.0° |
C1 | C2 | C6 | H1 | 120.2° | 120.0° |
C1 | C2 | C6 | H2 | 120.2° | 119.9° |
C1 | C2 | C6 | C11 | 59.7° | 60.0° |
C1 | C2 | C6 | C10 | 60.4° | 60.0° |
C2 | C1 | C3 | C7 | 58.6° | 60.0° |
C1 | C2 | H1 | H2 | 119.4° | 120.0° |
C2 | C1 | C3 | H3 | 178.8° | 180.0° |
C2 | C1 | C3 | H4 | 61.4° | 60.0° |
C2 | C1 | C4 | H13 | 61.3° | 60.0° |
C2 | C1 | C4 | H14 | 178.8° | 180.0° |
C1 | C2 | C6 | H15 | 179.6° | 180.0° |
C2 | C1 | N5 | H23 | 78.5° | 56.0° |
C3 | C1 | C2 | C6 | 59.1° | 60.1° |
C1 | C3 | C7 | H3 | 120.1° | 120.0° |
C1 | C3 | C7 | H4 | 120.1° | 120.0° |
C1 | C3 | C7 | C12 | 60.2° | 60.0° |
C1 | C3 | C7 | C10 | 60.2° | 60.0° |
C3 | C1 | C2 | H1 | 61.1° | 60.0° |
C3 | C1 | C2 | H2 | 179.4° | 180.0° |
C1 | C3 | H3 | H4 | 119.7° | 120.1° |
C3 | C1 | C4 | H13 | 179.0° | 180.0° |
C3 | C1 | C4 | H14 | 61.1° | 59.9° |
C1 | C3 | C7 | H16 | 179.8° | 180.0° |
C3 | C1 | N5 | H23 | 39.8° | 64.0° |
C11 | C8 | C12 | H17 | 119.4° | 120.0° |
C8 | C11 | C6 | C2 | 59.4° | 60.0° |
C8 | C11 | C6 | H5 | 120.0° | 120.0° |
C8 | C11 | C6 | H6 | 120.0° | 120.1° |
C8 | C11 | C6 | C10 | 60.5° | 59.9° |
C11 | C8 | C12 | C7 | 60.5° | 60.0° |
C8 | C11 | H5 | H6 | 120.1° | 120.0° |
C11 | C8 | C12 | H7 | 59.5° | 180.0° |
C11 | C8 | C12 | H8 | 179.5° | 60.0° |
C11 | C8 | C4 | H13 | 59.9° | 59.9° |
C11 | C8 | C4 | H14 | 179.8° | 180.0° |
C8 | C11 | C6 | H15 | 179.3° | 180.0° |
C12 | C8 | C11 | C6 | 60.4° | 60.0° |
C8 | C12 | C7 | C3 | 60.0° | 60.0° |
C8 | C12 | C7 | H7 | 120.0° | 119.9° |
C8 | C12 | C7 | H8 | 120.0° | 120.0° |
C8 | C12 | C7 | C10 | 60.7° | 60.0° |
C12 | C8 | C11 | H5 | 179.6° | 60.0° |
C12 | C8 | C11 | H6 | 59.6° | 180.0° |
C8 | C12 | H7 | H8 | 120.1° | 119.9° |
C12 | C8 | C4 | H13 | 180.0° | 180.0° |
C12 | C8 | C4 | H14 | 60.2° | 60.0° |
C8 | C12 | C7 | H16 | 179.5° | 180.0° |
C2 | C6 | C11 | C10 | 119.9° | 120.0° |
C2 | C6 | C11 | H15 | 119.9° | 120.0° |
C2 | C6 | C10 | H15 | 120.0° | 120.0° |
C2 | C6 | C10 | C7 | 59.8° | 60.0° |
C6 | C2 | H1 | H2 | 119.4° | 120.0° |
C2 | C6 | C11 | H5 | 60.6° | 180.0° |
C2 | C6 | C11 | H6 | 179.4° | 60.0° |
C2 | C6 | C10 | H11 | 60.2° | 60.0° |
C2 | C6 | C10 | H12 | 179.7° | 180.0° |
C11 | C6 | C10 | H15 | 120.2° | 120.0° |
C11 | C6 | C10 | C7 | 60.1° | 59.9° |
C11 | C6 | C2 | H1 | 179.8° | 180.0° |
C11 | C6 | C2 | H2 | 60.6° | 60.0° |
C6 | C11 | H5 | H6 | 120.1° | 120.0° |
C11 | C6 | C10 | H11 | 180.0° | 180.0° |
C11 | C6 | C10 | H12 | 59.8° | 60.0° |
C6 | C11 | C8 | H17 | 179.8° | 180.0° |
C6 | C10 | C7 | C3 | 60.0° | 60.1° |
C6 | C10 | C7 | C12 | 60.2° | 60.0° |
C6 | C10 | C7 | H11 | 119.9° | 120.0° |
C6 | C10 | C7 | H12 | 119.9° | 120.0° |
C10 | C6 | C2 | H1 | 59.8° | 60.0° |
C10 | C6 | C2 | H2 | 179.4° | 180.0° |
C10 | C6 | C11 | H5 | 179.5° | 60.0° |
C10 | C6 | C11 | H6 | 59.4° | 180.0° |
C6 | C10 | H11 | H12 | 120.3° | 120.0° |
C6 | C10 | C7 | H16 | 180.0° | 179.9° |
C3 | C7 | C12 | C10 | 120.6° | 120.0° |
C3 | C7 | C12 | H16 | 119.6° | 120.0° |
C3 | C7 | C10 | H16 | 120.0° | 120.0° |
C7 | C3 | H3 | H4 | 119.7° | 120.0° |
C3 | C7 | C12 | H7 | 179.9° | 59.9° |
C3 | C7 | C12 | H8 | 60.0° | 180.0° |
C3 | C7 | C10 | H11 | 59.9° | 60.0° |
C3 | C7 | C10 | H12 | 179.9° | 180.0° |
C12 | C7 | C10 | H16 | 119.8° | 119.9° |
C12 | C7 | C3 | H3 | 59.9° | 60.0° |
C12 | C7 | C3 | H4 | 179.7° | 180.0° |
C7 | C12 | H7 | H8 | 120.1° | 120.1° |
C12 | C7 | C10 | H11 | 179.9° | 180.0° |
C12 | C7 | C10 | H12 | 59.8° | 60.0° |
C7 | C12 | C8 | H17 | 179.9° | 180.0° |
C10 | C7 | C3 | H3 | 179.7° | 180.0° |
C10 | C7 | C3 | H4 | 59.9° | 60.0° |
C10 | C7 | C12 | H7 | 59.3° | 180.0° |
C10 | C7 | C12 | H8 | 179.4° | 60.0° |
C7 | C10 | H11 | H12 | 120.2° | 120.0° |
C7 | C10 | C6 | H15 | 179.7° | 180.0° |
H1 | C2 | C6 | H15 | 60.2° | 60.0° |
H2 | C2 | C6 | H15 | 59.4° | 60.0° |
H3 | C3 | C7 | H16 | 59.7° | 60.0° |
H4 | C3 | C7 | H16 | 60.1° | 60.0° |
H5 | C11 | C6 | H15 | 59.3° | 60.0° |
H5 | C11 | C8 | H17 | 60.2° | 60.0° |
H6 | C11 | C6 | H15 | 60.7° | 59.9° |
H6 | C11 | C8 | H17 | 59.8° | 60.0° |
H7 | C12 | C7 | H16 | 60.5° | 60.1° |
H7 | C12 | C8 | H17 | 59.9° | 60.0° |
H8 | C12 | C7 | H16 | 59.6° | 60.0° |
H8 | C12 | C8 | H17 | 60.1° | 60.0° |
H9 | C13 | C9 | H18 | 175.0° | 60.0° |
H9 | C13 | C9 | H19 | 55.4° | 180.0° |
H9 | C13 | N14 | H20 | 59.8° | 64.0° |
H9 | C13 | N14 | H21 | 60.2° | 60.0° |
H10 | C13 | C9 | H18 | 65.5° | 180.0° |
H10 | C13 | C9 | H19 | 175.0° | 60.0° |
H10 | C13 | N14 | H20 | 59.8° | 176.1° |
H10 | C13 | N14 | H21 | 179.8° | 60.0° |
H11 | C10 | C6 | H15 | 59.8° | 60.0° |
H11 | C10 | C7 | H16 | 60.1° | 60.0° |
H12 | C10 | C6 | H15 | 60.4° | 60.0° |
H12 | C10 | C7 | H16 | 60.0° | 60.0° |
H13 | C4 | C8 | H17 | 60.1° | 60.0° |
H14 | C4 | C8 | H17 | 59.7° | 60.0° |
H18 | C9 | N5 | H23 | 123.7° | 176.1° |
H19 | C9 | N5 | H23 | 4.2° | 64.0° |