9DZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA2 | C97 | sing | 1.51Å | 1.49Å | |
| C98 | C97 | doub | 1.38Å | 1.38Å | Aromatic |
| C98 | C99 | sing | 1.38Å | 1.38Å | Aromatic |
| C97 | C96 | sing | 1.38Å | 1.39Å | Aromatic |
| CA1 | C99 | sing | 1.51Å | 1.51Å | |
| C99 | CA0 | doub | 1.38Å | 1.40Å | Aromatic |
| C96 | C95 | doub | 1.38Å | 1.40Å | Aromatic |
| CA0 | C95 | sing | 1.38Å | 1.40Å | Aromatic |
| C95 | C94 | sing | 1.51Å | 1.52Å | |
| C94 | C93 | sing | 1.53Å | 1.54Å | |
| C93 | C92 | sing | 1.53Å | 1.55Å | |
| OA4 | CA3 | doub | 1.21Å | 1.22Å | |
| C92 | C91 | sing | 1.53Å | 1.55Å | |
| NA5 | CA3 | sing | 1.35Å | 1.32Å | |
| CA3 | C91 | sing | 1.51Å | 1.53Å | |
| C91 | N90 | sing | 1.47Å | 1.46Å | |
| C91 | H1 | sing | 1.09Å | 1.10Å | |
| C92 | H2 | sing | 1.09Å | 1.10Å | |
| C92 | H3 | sing | 1.09Å | 1.10Å | |
| C93 | H4 | sing | 1.09Å | 1.10Å | |
| C93 | H5 | sing | 1.09Å | 1.10Å | |
| C94 | H6 | sing | 1.09Å | 1.10Å | |
| C94 | H7 | sing | 1.09Å | 1.10Å | |
| C96 | H8 | sing | 1.08Å | 1.08Å | |
| C98 | H9 | sing | 1.08Å | 1.08Å | |
| CA0 | H10 | sing | 1.08Å | 1.08Å | |
| CA1 | H11 | sing | 1.09Å | 1.10Å | |
| CA1 | H12 | sing | 1.09Å | 1.10Å | |
| CA1 | H13 | sing | 1.09Å | 1.10Å | |
| CA2 | H14 | sing | 1.09Å | 1.10Å | |
| CA2 | H15 | sing | 1.09Å | 1.10Å | |
| CA2 | H16 | sing | 1.09Å | 1.10Å | |
| N90 | H17 | sing | 1.01Å | 1.00Å | |
| N90 | H18 | sing | 1.01Å | 1.00Å | |
| NA5 | H20 | sing | 0.97Å | 1.00Å | |
| NA5 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA2 | C97 | C98 | 116.6° | 120.0° |
| CA2 | C97 | C96 | 122.3° | 120.0° |
| C97 | CA2 | H14 | 109.5° | 109.5° |
| C97 | CA2 | H15 | 109.5° | 109.5° |
| C97 | CA2 | H16 | 109.5° | 109.5° |
| C97 | C98 | C99 | 120.2° | 120.0° |
| C98 | C97 | C96 | 121.1° | 120.0° |
| C97 | C98 | H9 | 119.9° | 120.0° |
| C98 | C99 | CA1 | 116.5° | 120.0° |
| C98 | C99 | CA0 | 119.7° | 119.9° |
| C99 | C98 | H9 | 119.9° | 120.0° |
| C97 | C96 | C95 | 119.3° | 120.0° |
| C97 | C96 | H8 | 120.4° | 120.1° |
| CA1 | C99 | CA0 | 123.7° | 120.0° |
| C99 | CA1 | H11 | 109.5° | 109.5° |
| C99 | CA1 | H12 | 109.5° | 109.5° |
| C99 | CA1 | H13 | 109.5° | 109.5° |
| C99 | CA0 | C95 | 120.2° | 120.1° |
| C99 | CA0 | H10 | 119.9° | 119.9° |
| C96 | C95 | CA0 | 119.5° | 120.0° |
| C96 | C95 | C94 | 120.4° | 120.0° |
| C95 | C96 | H8 | 120.4° | 120.0° |
| CA0 | C95 | C94 | 120.1° | 120.1° |
| C95 | CA0 | H10 | 119.9° | 120.0° |
| C95 | C94 | C93 | 112.5° | 109.5° |
| C95 | C94 | H6 | 108.7° | 109.5° |
| C95 | C94 | H7 | 108.7° | 109.4° |
| C94 | C93 | C92 | 114.2° | 109.5° |
| C94 | C93 | H4 | 108.3° | 109.5° |
| C94 | C93 | H5 | 108.3° | 109.5° |
| C93 | C94 | H6 | 108.7° | 109.5° |
| C93 | C94 | H7 | 108.7° | 109.5° |
| C93 | C92 | C91 | 116.5° | 109.4° |
| C93 | C92 | H2 | 107.7° | 109.5° |
| C93 | C92 | H3 | 107.7° | 109.5° |
| C92 | C93 | H4 | 108.3° | 109.5° |
| C92 | C93 | H5 | 108.3° | 109.5° |
| OA4 | CA3 | NA5 | 120.9° | 120.0° |
| OA4 | CA3 | C91 | 121.9° | 120.0° |
| C92 | C91 | CA3 | 113.2° | 109.4° |
| C92 | C91 | N90 | 111.7° | 109.5° |
| C92 | C91 | H1 | 107.4° | 109.5° |
| C91 | C92 | H2 | 107.7° | 109.5° |
| C91 | C92 | H3 | 107.7° | 109.4° |
| NA5 | CA3 | C91 | 117.2° | 120.0° |
| CA3 | NA5 | H20 | 120.0° | 120.0° |
| CA3 | NA5 | H21 | 120.0° | 119.9° |
| CA3 | C91 | N90 | 108.4° | 109.5° |
| CA3 | C91 | H1 | 107.5° | 109.4° |
| N90 | C91 | H1 | 108.5° | 109.5° |
| C91 | N90 | H17 | 109.5° | 111.0° |
| C91 | N90 | H18 | 109.4° | 111.0° |
| H2 | C92 | H3 | 109.5° | 109.5° |
| H4 | C93 | H5 | 109.4° | 109.4° |
| H6 | C94 | H7 | 109.5° | 109.4° |
| H11 | CA1 | H12 | 109.5° | 109.5° |
| H11 | CA1 | H13 | 109.5° | 109.5° |
| H12 | CA1 | H13 | 109.4° | 109.5° |
| H14 | CA2 | H15 | 109.5° | 109.4° |
| H14 | CA2 | H16 | 109.5° | 109.5° |
| H15 | CA2 | H16 | 109.4° | 109.5° |
| H17 | N90 | H18 | 109.4° | 111.0° |
| H20 | NA5 | H21 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA2 | C97 | C98 | C96 | 180.0° | 179.9° |
| CA2 | C97 | C98 | C99 | 180.0° | 180.0° |
| CA2 | C97 | C96 | C95 | 179.9° | 180.0° |
| CA2 | C97 | C96 | H8 | 0.1° | 0.0° |
| CA2 | C97 | C98 | H9 | 0.0° | 0.1° |
| C97 | CA2 | H14 | H15 | 120.0° | 119.9° |
| C97 | CA2 | H14 | H16 | 120.0° | 120.0° |
| C97 | CA2 | H15 | H16 | 120.0° | 120.0° |
| C97 | C98 | C99 | H9 | 180.0° | 179.9° |
| C97 | C98 | C99 | CA1 | 179.9° | 179.9° |
| C97 | C98 | C99 | CA0 | 0.0° | 0.3° |
| C98 | C97 | C96 | C95 | 0.1° | 0.1° |
| C98 | C97 | C96 | H8 | 179.9° | 180.0° |
| C98 | C97 | CA2 | H14 | 90.0° | 89.9° |
| C98 | C97 | CA2 | H15 | 150.0° | 30.0° |
| C98 | C97 | CA2 | H16 | 30.0° | 150.1° |
| C99 | C98 | C97 | C96 | 0.0° | 0.0° |
| C98 | C99 | CA1 | CA0 | 179.9° | 179.8° |
| C98 | C99 | CA0 | C95 | 0.1° | 0.5° |
| C98 | C99 | CA0 | H10 | 179.9° | 180.0° |
| C98 | C99 | CA1 | H11 | 90.0° | 90.0° |
| C98 | C99 | CA1 | H12 | 150.0° | 150.0° |
| C98 | C99 | CA1 | H13 | 30.1° | 30.0° |
| C97 | C96 | C95 | H8 | 180.0° | 179.9° |
| C97 | C96 | C95 | CA0 | 0.2° | 0.4° |
| C97 | C96 | C95 | C94 | 179.8° | 179.9° |
| C96 | C97 | C98 | H9 | 180.0° | 180.0° |
| C96 | C97 | CA2 | H14 | 90.0° | 90.0° |
| C96 | C97 | CA2 | H15 | 30.0° | 150.1° |
| C96 | C97 | CA2 | H16 | 150.0° | 30.0° |
| CA1 | C99 | CA0 | C95 | 179.9° | 179.7° |
| CA1 | C99 | C98 | H9 | 0.1° | 0.0° |
| CA1 | C99 | CA0 | H10 | 0.1° | 0.2° |
| C99 | CA1 | H11 | H12 | 120.0° | 120.0° |
| C99 | CA1 | H11 | H13 | 120.0° | 120.0° |
| C99 | CA1 | H12 | H13 | 120.0° | 120.0° |
| C99 | CA0 | C95 | C96 | 0.2° | 0.6° |
| C99 | CA0 | C95 | H10 | 180.0° | 179.4° |
| C99 | CA0 | C95 | C94 | 179.8° | 179.7° |
| CA0 | C99 | C98 | H9 | 180.0° | 179.8° |
| CA0 | C99 | CA1 | H11 | 89.9° | 89.8° |
| CA0 | C99 | CA1 | H12 | 30.1° | 30.2° |
| CA0 | C99 | CA1 | H13 | 150.1° | 150.2° |
| C96 | C95 | CA0 | C94 | 179.6° | 179.7° |
| C96 | C95 | C94 | C93 | 95.2° | 90.0° |
| C96 | C95 | C94 | H6 | 25.3° | 30.0° |
| C96 | C95 | C94 | H7 | 144.4° | 150.0° |
| C96 | C95 | CA0 | H10 | 179.8° | 180.0° |
| CA0 | C95 | C94 | C93 | 84.4° | 90.3° |
| CA0 | C95 | C94 | H6 | 155.1° | 149.7° |
| CA0 | C95 | C94 | H7 | 36.0° | 29.7° |
| CA0 | C95 | C96 | H8 | 179.8° | 179.7° |
| C95 | C94 | C93 | H6 | 120.5° | 120.0° |
| C95 | C94 | C93 | H7 | 120.4° | 120.0° |
| C95 | C94 | C93 | C92 | 171.9° | 180.0° |
| C95 | C94 | C93 | H4 | 51.1° | 59.9° |
| C95 | C94 | C93 | H5 | 67.4° | 60.0° |
| C95 | C94 | H6 | H7 | 118.6° | 119.9° |
| C94 | C95 | C96 | H8 | 0.2° | 0.0° |
| C94 | C95 | CA0 | H10 | 0.2° | 0.3° |
| C94 | C93 | C92 | H4 | 120.7° | 120.0° |
| C94 | C93 | C92 | H5 | 120.7° | 120.0° |
| C94 | C93 | C92 | C91 | 83.5° | 180.0° |
| C94 | C93 | C92 | H2 | 155.5° | 60.0° |
| C94 | C93 | C92 | H3 | 37.5° | 60.1° |
| C94 | C93 | H4 | H5 | 117.8° | 120.0° |
| C93 | C94 | H6 | H7 | 118.6° | 120.0° |
| C93 | C92 | C91 | H2 | 121.0° | 120.0° |
| C93 | C92 | C91 | H3 | 121.0° | 120.0° |
| C93 | C92 | C91 | CA3 | 58.6° | 175.0° |
| C93 | C92 | C91 | N90 | 178.8° | 65.1° |
| C93 | C92 | C91 | H1 | 59.9° | 55.0° |
| C93 | C92 | H2 | H3 | 116.8° | 120.1° |
| C92 | C93 | H4 | H5 | 117.8° | 120.0° |
| C92 | C93 | C94 | H6 | 67.7° | 60.0° |
| C92 | C93 | C94 | H7 | 51.4° | 60.0° |
| OA4 | CA3 | C91 | C92 | 48.3° | 100.0° |
| OA4 | CA3 | NA5 | C91 | 179.0° | 180.0° |
| OA4 | CA3 | C91 | N90 | 76.2° | 20.0° |
| OA4 | CA3 | C91 | H1 | 166.7° | 140.0° |
| OA4 | CA3 | NA5 | H20 | 0.0° | 180.0° |
| OA4 | CA3 | NA5 | H21 | 180.0° | 0.0° |
| C92 | C91 | CA3 | NA5 | 132.7° | 80.0° |
| C92 | C91 | CA3 | N90 | 124.4° | 120.0° |
| C92 | C91 | CA3 | H1 | 118.4° | 120.0° |
| C92 | C91 | N90 | H1 | 118.2° | 120.1° |
| C91 | C92 | H2 | H3 | 116.8° | 120.0° |
| C91 | C92 | C93 | H4 | 37.2° | 60.0° |
| C91 | C92 | C93 | H5 | 155.8° | 60.0° |
| C92 | C91 | N90 | H17 | 180.0° | 60.0° |
| C92 | C91 | N90 | H18 | 60.0° | 64.0° |
| NA5 | CA3 | C91 | N90 | 102.8° | 160.0° |
| NA5 | CA3 | C91 | H1 | 14.3° | 40.0° |
| CA3 | NA5 | H20 | H21 | 180.0° | 180.0° |
| CA3 | C91 | N90 | H1 | 116.5° | 120.0° |
| CA3 | C91 | C92 | H2 | 62.4° | 65.0° |
| CA3 | C91 | C92 | H3 | 179.6° | 55.0° |
| CA3 | C91 | N90 | H17 | 54.7° | 60.0° |
| CA3 | C91 | N90 | H18 | 65.3° | 176.1° |
| C91 | CA3 | NA5 | H20 | 179.0° | 0.0° |
| C91 | CA3 | NA5 | H21 | 1.0° | 180.0° |
| N90 | C91 | C92 | H2 | 60.2° | 55.0° |
| N90 | C91 | C92 | H3 | 57.7° | 175.0° |
| C91 | N90 | H17 | H18 | 120.0° | 123.9° |
| H1 | C91 | C92 | H2 | 179.1° | 175.0° |
| H1 | C91 | C92 | H3 | 61.1° | 64.9° |
| H1 | C91 | N90 | H17 | 61.8° | 180.0° |
| H1 | C91 | N90 | H18 | 178.2° | 56.1° |
| H2 | C92 | C93 | H4 | 83.8° | 180.0° |
| H2 | C92 | C93 | H5 | 34.8° | 60.0° |
| H3 | C92 | C93 | H4 | 158.2° | 60.0° |
| H3 | C92 | C93 | H5 | 83.2° | 180.0° |
| H4 | C93 | C94 | H6 | 171.6° | 180.0° |
| H4 | C93 | C94 | H7 | 69.3° | 60.1° |
| H5 | C93 | C94 | H6 | 53.0° | 60.0° |
| H5 | C93 | C94 | H7 | 172.1° | 180.0° |
| H11 | CA1 | H12 | H13 | 120.0° | 120.0° |
| H14 | CA2 | H15 | H16 | 120.0° | 120.0° |
