PRD_000269
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C | doub | 1.21Å | 1.26Å | |
| C | O2 | sing | 1.35Å | 1.33Å | |
| O2 | CT | sing | 1.45Å | 1.43Å | |
| CT | C1 | sing | 1.53Å | 1.51Å | |
| CT | C2 | sing | 1.53Å | 1.50Å | |
| CT | C3 | sing | 1.53Å | 1.54Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| N | CA | sing | 1.47Å | 1.46Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CA | C4 | sing | 1.53Å | 1.52Å | |
| CA | CB | sing | 1.53Å | 1.51Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C4 | OXT | sing | 1.43Å | 1.42Å | |
| C4 | CM | sing | 1.53Å | 1.52Å | |
| C4 | HC | sing | 1.09Å | 1.10Å | |
| OXT | HOR | sing | 0.97Å | 0.95Å | |
| CB | CG | sing | 1.51Å | 1.46Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CG | CD1 | doub | 1.38Å | 1.39Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.38Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | doub | 1.38Å | 1.38Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | CZ | doub | 1.38Å | 1.39Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | CZ | sing | 1.38Å | 1.39Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CZ | HZ | sing | 1.08Å | 1.08Å | |
| CM | HM2 | sing | 1.09Å | 1.10Å | |
| CM | HM3 | sing | 1.09Å | 1.10Å | |
| N1 | CA1 | sing | 1.47Å | 1.49Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| CA1 | C5 | sing | 1.51Å | 1.53Å | |
| CA1 | CB1 | sing | 1.53Å | 1.53Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| C5 | O | doub | 1.21Å | 1.24Å | |
| CB1 | CG1 | sing | 1.51Å | 1.51Å | |
| CB1 | HB21 | sing | 1.09Å | 1.10Å | |
| CB1 | HB31 | sing | 1.09Å | 1.10Å | |
| CG1 | CD11 | doub | 1.38Å | 1.41Å | Aromatic |
| CG1 | CD21 | sing | 1.38Å | 1.40Å | Aromatic |
| CD11 | CE11 | sing | 1.38Å | 1.38Å | Aromatic |
| CD11 | HD11 | sing | 1.08Å | 1.08Å | |
| CD21 | CE21 | doub | 1.38Å | 1.39Å | Aromatic |
| CD21 | HD21 | sing | 1.08Å | 1.08Å | |
| CE11 | CZ1 | doub | 1.39Å | 1.40Å | Aromatic |
| CE11 | HE11 | sing | 1.08Å | 1.08Å | |
| CE21 | CZ1 | sing | 1.39Å | 1.38Å | Aromatic |
| CE21 | HE21 | sing | 1.08Å | 1.08Å | |
| CZ1 | OH | sing | 1.36Å | 1.38Å | |
| N2 | CA2 | sing | 1.49Å | 1.48Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| CA2 | C6 | sing | 1.51Å | 1.53Å | |
| CA2 | CB2 | sing | 1.53Å | 1.55Å | |
| CA2 | HA2 | sing | 1.09Å | 1.10Å | |
| C6 | O3 | doub | 1.21Å | 1.25Å | |
| CB2 | CG11 | sing | 1.53Å | 1.53Å | |
| CB2 | CG2 | sing | 1.53Å | 1.53Å | |
| CB2 | HB | sing | 1.09Å | 1.10Å | |
| CG11 | CD12 | sing | 1.53Å | 1.47Å | |
| CG11 | HG12 | sing | 1.09Å | 1.10Å | |
| CG11 | HG13 | sing | 1.09Å | 1.10Å | |
| CG2 | HG21 | sing | 1.09Å | 1.10Å | |
| CG2 | HG22 | sing | 1.09Å | 1.10Å | |
| CG2 | HG23 | sing | 1.09Å | 1.10Å | |
| CD12 | HD12 | sing | 1.09Å | 1.10Å | |
| CD12 | HD13 | sing | 1.09Å | 1.10Å | |
| CD12 | HD14 | sing | 1.09Å | 1.10Å | |
| N3 | CA3 | sing | 1.48Å | 1.45Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| CA3 | C7 | sing | 1.53Å | 1.52Å | |
| CA3 | HA21 | sing | 1.09Å | 1.10Å | |
| CA3 | HA3 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H24 | sing | 1.09Å | 1.10Å | |
| C | N | sing | 1.35Å | 1.33Å | |
| CM | N1 | sing | 1.47Å | 1.47Å | |
| C5 | N2 | sing | 1.37Å | 1.33Å | |
| C6 | N3 | sing | 1.36Å | 1.33Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H89 | sing | 1.09Å | 1.10Å | |
| C7 | H99 | sing | 1.09Å | 1.10Å | |
| OH | C8 | sing | 1.43Å | 1.42Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C | O2 | 123.2° | 120.0° |
| O1 | C | N | 122.4° | 120.0° |
| C | O2 | CT | 118.4° | 117.1° |
| O2 | C | N | 114.4° | 120.0° |
| O2 | CT | C1 | 110.4° | 109.4° |
| O2 | CT | C2 | 106.2° | 109.5° |
| O2 | CT | C3 | 109.5° | 109.4° |
| C1 | CT | C2 | 108.6° | 109.5° |
| C1 | CT | C3 | 112.1° | 109.4° |
| CT | C1 | H11 | 109.5° | 109.5° |
| CT | C1 | H12 | 109.5° | 109.4° |
| CT | C1 | H13 | 109.5° | 109.5° |
| C2 | CT | C3 | 109.7° | 109.5° |
| CT | C2 | H21 | 109.5° | 109.4° |
| CT | C2 | H22 | 109.5° | 109.5° |
| CT | C2 | H23 | 109.4° | 109.5° |
| CT | C3 | H31 | 109.5° | 109.5° |
| CT | C3 | H32 | 109.5° | 109.5° |
| CT | C3 | H33 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.4° | 109.5° |
| H21 | C2 | H22 | 109.5° | 109.5° |
| H21 | C2 | H23 | 109.5° | 109.4° |
| H22 | C2 | H23 | 109.5° | 109.5° |
| H31 | C3 | H32 | 109.5° | 109.5° |
| H31 | C3 | H33 | 109.5° | 109.5° |
| H32 | C3 | H33 | 109.4° | 109.5° |
| CA | N | H | 118.4° | 120.0° |
| N | CA | C4 | 110.7° | 109.5° |
| N | CA | CB | 110.1° | 109.4° |
| N | CA | HA | 109.5° | 109.5° |
| CA | N | C | 123.2° | 120.0° |
| H | N | C | 118.4° | 120.0° |
| C4 | CA | CB | 108.7° | 109.5° |
| C4 | CA | HA | 108.8° | 109.4° |
| CA | C4 | OXT | 108.5° | 109.4° |
| CA | C4 | CM | 111.0° | 109.5° |
| CA | C4 | HC | 109.1° | 109.5° |
| CB | CA | HA | 108.8° | 109.5° |
| CA | CB | CG | 113.4° | 109.5° |
| CA | CB | HB2 | 108.5° | 109.5° |
| CA | CB | HB3 | 108.5° | 109.5° |
| OXT | C4 | CM | 109.0° | 109.5° |
| OXT | C4 | HC | 110.4° | 109.5° |
| C4 | OXT | HOR | 109.5° | 114.0° |
| CM | C4 | HC | 109.0° | 109.5° |
| C4 | CM | HM2 | 110.5° | 109.5° |
| C4 | CM | HM3 | 110.5° | 109.5° |
| C4 | CM | N1 | 105.2° | 109.5° |
| CG | CB | HB2 | 108.5° | 109.5° |
| CG | CB | HB3 | 108.5° | 109.5° |
| CB | CG | CD1 | 120.0° | 120.0° |
| CB | CG | CD2 | 120.3° | 120.0° |
| HB2 | CB | HB3 | 109.4° | 109.4° |
| CD1 | CG | CD2 | 119.5° | 120.0° |
| CG | CD1 | CE1 | 120.3° | 120.0° |
| CG | CD1 | HD1 | 119.8° | 120.0° |
| CG | CD2 | CE2 | 120.5° | 120.0° |
| CG | CD2 | HD2 | 119.8° | 120.0° |
| CE1 | CD1 | HD1 | 119.9° | 120.0° |
| CD1 | CE1 | CZ | 120.0° | 120.0° |
| CD1 | CE1 | HE1 | 120.0° | 120.0° |
| CE2 | CD2 | HD2 | 119.7° | 120.0° |
| CD2 | CE2 | CZ | 119.5° | 120.0° |
| CD2 | CE2 | HE2 | 120.3° | 120.0° |
| CZ | CE1 | HE1 | 120.0° | 120.0° |
| CE1 | CZ | CE2 | 120.1° | 120.0° |
| CE1 | CZ | HZ | 119.9° | 120.0° |
| CZ | CE2 | HE2 | 120.3° | 120.0° |
| CE2 | CZ | HZ | 119.9° | 120.0° |
| HM2 | CM | HM3 | 109.5° | 109.5° |
| HM2 | CM | N1 | 110.5° | 109.5° |
| HM3 | CM | N1 | 110.5° | 109.5° |
| CA1 | N1 | H1 | 107.8° | 111.0° |
| N1 | CA1 | C5 | 116.2° | 109.5° |
| N1 | CA1 | CB1 | 111.5° | 109.5° |
| N1 | CA1 | HA1 | 106.8° | 109.6° |
| CA1 | N1 | CM | 116.0° | 111.0° |
| H1 | N1 | CM | 107.8° | 111.0° |
| C5 | CA1 | CB1 | 109.1° | 109.4° |
| C5 | CA1 | HA1 | 106.3° | 109.5° |
| CA1 | C5 | O | 121.0° | 120.6° |
| CA1 | C5 | N2 | 114.8° | 118.8° |
| CB1 | CA1 | HA1 | 106.3° | 109.5° |
| CA1 | CB1 | CG1 | 112.7° | 109.3° |
| CA1 | CB1 | HB21 | 108.6° | 109.5° |
| CA1 | CB1 | HB31 | 108.7° | 109.5° |
| O | C5 | N2 | 124.2° | 120.6° |
| CG1 | CB1 | HB21 | 108.6° | 109.5° |
| CG1 | CB1 | HB31 | 108.6° | 109.5° |
| CB1 | CG1 | CD11 | 121.0° | 119.9° |
| CB1 | CG1 | CD21 | 120.4° | 120.0° |
| HB21 | CB1 | HB31 | 109.5° | 109.5° |
| CD11 | CG1 | CD21 | 118.2° | 120.1° |
| CG1 | CD11 | CE11 | 120.8° | 120.0° |
| CG1 | CD11 | HD11 | 119.6° | 119.9° |
| CG1 | CD21 | CE21 | 121.3° | 120.1° |
| CG1 | CD21 | HD21 | 119.3° | 120.0° |
| CE11 | CD11 | HD11 | 119.6° | 120.1° |
| CD11 | CE11 | CZ1 | 119.6° | 120.0° |
| CD11 | CE11 | HE11 | 120.2° | 120.0° |
| CE21 | CD21 | HD21 | 119.3° | 119.9° |
| CD21 | CE21 | CZ1 | 119.3° | 119.9° |
| CD21 | CE21 | HE21 | 120.4° | 120.1° |
| CZ1 | CE11 | HE11 | 120.2° | 120.0° |
| CE11 | CZ1 | CE21 | 120.8° | 119.9° |
| CE11 | CZ1 | OH | 122.4° | 120.1° |
| CZ1 | CE21 | HE21 | 120.4° | 120.0° |
| CE21 | CZ1 | OH | 116.8° | 120.0° |
| CZ1 | OH | C8 | 112.2° | 116.9° |
| CA2 | N2 | H2 | 117.3° | 122.9° |
| N2 | CA2 | C6 | 101.7° | 108.5° |
| N2 | CA2 | CB2 | 115.0° | 109.7° |
| N2 | CA2 | HA2 | 111.8° | 109.6° |
| CA2 | N2 | C5 | 125.3° | 114.1° |
| H2 | N2 | C5 | 117.4° | 122.9° |
| C6 | CA2 | CB2 | 105.9° | 109.6° |
| C6 | CA2 | HA2 | 111.1° | 109.6° |
| CA2 | C6 | O3 | 120.6° | 120.5° |
| CA2 | C6 | N3 | 115.9° | 119.0° |
| CB2 | CA2 | HA2 | 110.7° | 109.8° |
| CA2 | CB2 | CG11 | 112.1° | 109.4° |
| CA2 | CB2 | CG2 | 109.4° | 109.5° |
| CA2 | CB2 | HB | 108.2° | 109.5° |
| O3 | C6 | N3 | 123.5° | 120.5° |
| CG11 | CB2 | CG2 | 110.2° | 109.4° |
| CG11 | CB2 | HB | 108.4° | 109.5° |
| CB2 | CG11 | CD12 | 113.1° | 109.5° |
| CB2 | CG11 | HG12 | 108.5° | 109.5° |
| CB2 | CG11 | HG13 | 108.6° | 109.5° |
| CG2 | CB2 | HB | 108.5° | 109.5° |
| CB2 | CG2 | HG21 | 109.5° | 109.5° |
| CB2 | CG2 | HG22 | 109.4° | 109.5° |
| CB2 | CG2 | HG23 | 109.5° | 109.5° |
| CD12 | CG11 | HG12 | 108.6° | 109.5° |
| CD12 | CG11 | HG13 | 108.5° | 109.4° |
| CG11 | CD12 | HD12 | 109.5° | 109.5° |
| CG11 | CD12 | HD13 | 109.4° | 109.4° |
| CG11 | CD12 | HD14 | 109.5° | 109.4° |
| HG12 | CG11 | HG13 | 109.5° | 109.5° |
| HG21 | CG2 | HG22 | 109.5° | 109.5° |
| HG21 | CG2 | HG23 | 109.5° | 109.4° |
| HG22 | CG2 | HG23 | 109.5° | 109.5° |
| HD12 | CD12 | HD13 | 109.5° | 109.4° |
| HD12 | CD12 | HD14 | 109.5° | 109.5° |
| HD13 | CD12 | HD14 | 109.5° | 109.5° |
| CA3 | N3 | H3 | 119.1° | 122.1° |
| N3 | CA3 | C7 | 109.5° | 108.9° |
| N3 | CA3 | HA21 | 109.5° | 109.6° |
| N3 | CA3 | HA3 | 109.5° | 109.6° |
| CA3 | N3 | C6 | 121.7° | 115.8° |
| H3 | N3 | C6 | 119.2° | 122.1° |
| C7 | CA3 | HA21 | 109.5° | 109.6° |
| C7 | CA3 | HA3 | 109.5° | 109.6° |
| CA3 | C7 | C8 | 111.2° | 109.5° |
| CA3 | C7 | H89 | 109.0° | 109.4° |
| CA3 | C7 | H99 | 109.0° | 109.4° |
| HA21 | CA3 | HA3 | 109.5° | 109.6° |
| H14 | C8 | H24 | 109.5° | 109.5° |
| H14 | C8 | C7 | 108.8° | 109.5° |
| H14 | C8 | OH | 108.8° | 109.4° |
| H24 | C8 | C7 | 108.8° | 109.5° |
| H24 | C8 | OH | 108.8° | 109.4° |
| C8 | C7 | H89 | 109.0° | 109.5° |
| C8 | C7 | H99 | 109.0° | 109.5° |
| C7 | C8 | OH | 112.1° | 109.4° |
| H89 | C7 | H99 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C | O2 | N | 177.6° | 179.8° |
| O1 | C | O2 | CT | 9.7° | 0.0° |
| O1 | C | N | CA | 3.0° | 0.1° |
| O1 | C | N | H | 177.0° | 180.0° |
| C | O2 | CT | C1 | 56.6° | 59.9° |
| C | O2 | CT | C2 | 174.2° | 180.0° |
| C | O2 | CT | C3 | 67.4° | 60.0° |
| O2 | C | N | CA | 179.3° | 179.7° |
| O2 | C | N | H | 0.6° | 0.2° |
| O2 | CT | C1 | C2 | 116.1° | 120.0° |
| O2 | CT | C1 | C3 | 122.5° | 119.9° |
| O2 | CT | C2 | C3 | 118.3° | 120.0° |
| O2 | CT | C1 | H11 | 180.0° | 60.1° |
| O2 | CT | C1 | H12 | 60.0° | 180.0° |
| O2 | CT | C1 | H13 | 60.0° | 59.9° |
| O2 | CT | C2 | H21 | 180.0° | 60.0° |
| O2 | CT | C2 | H22 | 60.0° | 180.0° |
| O2 | CT | C2 | H23 | 60.0° | 60.0° |
| O2 | CT | C3 | H31 | 180.0° | 60.0° |
| O2 | CT | C3 | H32 | 60.0° | 180.0° |
| O2 | CT | C3 | H33 | 60.0° | 60.0° |
| CT | O2 | C | N | 172.6° | 179.7° |
| C1 | CT | C2 | C3 | 122.9° | 120.0° |
| CT | C1 | H11 | H12 | 120.0° | 119.9° |
| CT | C1 | H11 | H13 | 120.0° | 120.1° |
| CT | C1 | H12 | H13 | 120.0° | 120.1° |
| C1 | CT | C2 | H21 | 61.2° | 180.0° |
| C1 | CT | C2 | H22 | 58.8° | 60.0° |
| C1 | CT | C2 | H23 | 178.8° | 60.0° |
| C1 | CT | C3 | H31 | 57.0° | 60.0° |
| C1 | CT | C3 | H32 | 177.0° | 60.1° |
| C1 | CT | C3 | H33 | 63.0° | 179.9° |
| C2 | CT | C1 | H11 | 63.9° | 59.9° |
| C2 | CT | C1 | H12 | 176.1° | 60.0° |
| C2 | CT | C1 | H13 | 56.1° | 180.0° |
| CT | C2 | H21 | H22 | 120.0° | 120.0° |
| CT | C2 | H21 | H23 | 120.0° | 120.0° |
| CT | C2 | H22 | H23 | 119.9° | 120.0° |
| C2 | CT | C3 | H31 | 63.8° | 180.0° |
| C2 | CT | C3 | H32 | 56.2° | 60.0° |
| C2 | CT | C3 | H33 | 176.2° | 60.0° |
| C3 | CT | C1 | H11 | 57.5° | 180.0° |
| C3 | CT | C1 | H12 | 62.5° | 60.1° |
| C3 | CT | C1 | H13 | 177.6° | 60.0° |
| C3 | CT | C2 | H21 | 61.7° | 60.0° |
| C3 | CT | C2 | H22 | 178.3° | 60.0° |
| C3 | CT | C2 | H23 | 58.3° | 180.0° |
| CT | C3 | H31 | H32 | 120.0° | 120.0° |
| CT | C3 | H31 | H33 | 120.0° | 120.0° |
| CT | C3 | H32 | H33 | 120.0° | 120.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H21 | C2 | H22 | H23 | 120.0° | 120.0° |
| H31 | C3 | H32 | H33 | 120.0° | 120.0° |
| CA | N | H | C | 180.0° | 179.9° |
| N | CA | C4 | CB | 121.1° | 120.0° |
| N | CA | C4 | HA | 120.5° | 120.0° |
| N | CA | CB | HA | 120.1° | 120.0° |
| N | CA | C4 | OXT | 179.0° | 65.0° |
| N | CA | C4 | CM | 61.3° | 175.0° |
| N | CA | C4 | HC | 58.8° | 55.0° |
| N | CA | CB | CG | 61.2° | 65.0° |
| N | CA | CB | HB2 | 59.4° | 55.0° |
| N | CA | CB | HB3 | 178.2° | 175.0° |
| H | N | CA | C4 | 83.2° | 25.0° |
| H | N | CA | CB | 37.1° | 95.1° |
| H | N | CA | HA | 156.7° | 145.0° |
| C4 | CA | CB | HA | 118.4° | 120.0° |
| CA | C4 | OXT | CM | 120.9° | 120.0° |
| CA | C4 | OXT | HC | 119.4° | 120.0° |
| CA | C4 | CM | HC | 120.1° | 120.0° |
| CA | C4 | OXT | HOR | 180.0° | 60.0° |
| C4 | CA | CB | CG | 177.4° | 175.0° |
| C4 | CA | CB | HB2 | 62.0° | 65.0° |
| C4 | CA | CB | HB3 | 56.8° | 55.0° |
| CA | C4 | CM | HM2 | 67.4° | 55.0° |
| CA | C4 | CM | HM3 | 54.0° | 65.0° |
| C4 | CA | N | C | 96.7° | 155.0° |
| CA | C4 | CM | N1 | 173.3° | 175.0° |
| CB | CA | C4 | OXT | 57.9° | 55.0° |
| CB | CA | C4 | CM | 177.6° | 65.0° |
| CB | CA | C4 | HC | 62.3° | 175.0° |
| CA | CB | CG | HB2 | 120.6° | 120.0° |
| CA | CB | CG | HB3 | 120.6° | 120.0° |
| CA | CB | HB2 | HB3 | 118.2° | 120.0° |
| CA | CB | CG | CD1 | 69.3° | 90.0° |
| CA | CB | CG | CD2 | 106.4° | 90.3° |
| CB | CA | N | C | 143.0° | 85.0° |
| HA | CA | C4 | OXT | 60.5° | 175.0° |
| HA | CA | C4 | CM | 59.2° | 55.0° |
| HA | CA | C4 | HC | 179.2° | 65.0° |
| HA | CA | CB | CG | 58.9° | 55.0° |
| HA | CA | CB | HB2 | 179.5° | 175.0° |
| HA | CA | CB | HB3 | 61.7° | 65.0° |
| HA | CA | N | C | 23.3° | 35.0° |
| OXT | C4 | CM | HC | 120.5° | 120.0° |
| OXT | C4 | CM | HM2 | 173.2° | 175.0° |
| OXT | C4 | CM | HM3 | 65.4° | 55.0° |
| OXT | C4 | CM | N1 | 53.9° | 65.0° |
| CM | C4 | OXT | HOR | 59.1° | 60.0° |
| C4 | CM | HM2 | HM3 | 122.0° | 120.0° |
| C4 | CM | HM2 | N1 | 116.0° | 120.0° |
| C4 | CM | HM3 | N1 | 116.0° | 120.0° |
| C4 | CM | N1 | CA1 | 135.6° | 175.2° |
| C4 | CM | N1 | H1 | 103.5° | 51.2° |
| HC | C4 | OXT | HOR | 60.6° | 180.0° |
| HC | C4 | CM | HM2 | 52.7° | 65.0° |
| HC | C4 | CM | HM3 | 174.1° | 175.0° |
| HC | C4 | CM | N1 | 66.6° | 55.0° |
| CG | CB | HB2 | HB3 | 118.2° | 120.0° |
| CB | CG | CD1 | CD2 | 175.7° | 179.7° |
| CB | CG | CD1 | CE1 | 175.0° | 180.0° |
| CB | CG | CD1 | HD1 | 5.0° | 0.0° |
| CB | CG | CD2 | CE2 | 175.1° | 180.0° |
| CB | CG | CD2 | HD2 | 4.9° | 0.0° |
| HB2 | CB | CG | CD1 | 170.2° | 30.0° |
| HB2 | CB | CG | CD2 | 14.2° | 149.7° |
| HB3 | CB | CG | CD1 | 51.3° | 150.0° |
| HB3 | CB | CG | CD2 | 133.0° | 29.8° |
| CG | CD1 | CE1 | HD1 | 180.0° | 179.9° |
| CD1 | CG | CD2 | CE2 | 0.6° | 0.2° |
| CD1 | CG | CD2 | HD2 | 179.5° | 179.7° |
| CG | CD1 | CE1 | CZ | 0.3° | 0.0° |
| CG | CD1 | CE1 | HE1 | 179.7° | 179.9° |
| CD2 | CG | CD1 | CE1 | 0.7° | 0.3° |
| CD2 | CG | CD1 | HD1 | 179.3° | 179.8° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.9° |
| CG | CD2 | CE2 | CZ | 0.1° | 0.0° |
| CG | CD2 | CE2 | HE2 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.2° | 0.2° |
| CD1 | CE1 | CZ | HZ | 179.8° | 180.0° |
| HD1 | CD1 | CE1 | CZ | 179.7° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.3° | 0.0° |
| CD2 | CE2 | CZ | CE1 | 0.3° | 0.3° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | HZ | 179.7° | 180.0° |
| HD2 | CD2 | CE2 | CZ | 180.0° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 0.0° | 0.0° |
| CE1 | CZ | CE2 | HZ | 180.0° | 179.7° |
| CE1 | CZ | CE2 | HE2 | 179.7° | 179.7° |
| HE1 | CE1 | CZ | CE2 | 179.8° | 179.8° |
| HE1 | CE1 | CZ | HZ | 0.2° | 0.0° |
| HE2 | CE2 | CZ | HZ | 0.3° | 0.0° |
| HM2 | CM | HM3 | N1 | 122.0° | 120.0° |
| HM2 | CM | N1 | CA1 | 105.1° | 55.2° |
| HM2 | CM | N1 | H1 | 15.8° | 68.8° |
| HM3 | CM | N1 | CA1 | 16.3° | 64.8° |
| HM3 | CM | N1 | H1 | 137.2° | 171.2° |
| CA1 | N1 | H1 | CM | 126.0° | 123.9° |
| N1 | CA1 | C5 | CB1 | 127.0° | 120.0° |
| N1 | CA1 | C5 | HA1 | 118.7° | 120.1° |
| N1 | CA1 | CB1 | HA1 | 116.1° | 120.1° |
| N1 | CA1 | C5 | O | 55.8° | 152.3° |
| N1 | CA1 | CB1 | CG1 | 171.6° | 97.0° |
| N1 | CA1 | CB1 | HB21 | 67.9° | 143.0° |
| N1 | CA1 | CB1 | HB31 | 51.1° | 22.9° |
| N1 | CA1 | C5 | N2 | 125.3° | 27.7° |
| H1 | N1 | CA1 | C5 | 172.9° | 28.2° |
| H1 | N1 | CA1 | CB1 | 61.3° | 148.0° |
| H1 | N1 | CA1 | HA1 | 54.5° | 91.9° |
| C5 | CA1 | CB1 | HA1 | 114.3° | 119.9° |
| CA1 | C5 | O | N2 | 178.7° | 180.0° |
| C5 | CA1 | CB1 | CG1 | 41.9° | 23.0° |
| C5 | CA1 | CB1 | HB21 | 162.4° | 97.0° |
| C5 | CA1 | CB1 | HB31 | 78.5° | 142.9° |
| CA1 | C5 | N2 | CA2 | 176.6° | 179.7° |
| CA1 | C5 | N2 | H2 | 3.3° | 0.3° |
| C5 | CA1 | N1 | CM | 66.2° | 152.1° |
| CB1 | CA1 | C5 | O | 71.2° | 32.3° |
| CA1 | CB1 | CG1 | HB21 | 120.5° | 120.0° |
| CA1 | CB1 | CG1 | HB31 | 120.5° | 119.9° |
| CA1 | CB1 | HB21 | HB31 | 118.5° | 120.1° |
| CA1 | CB1 | CG1 | CD11 | 70.3° | 78.9° |
| CA1 | CB1 | CG1 | CD21 | 102.8° | 101.3° |
| CB1 | CA1 | N1 | CM | 59.7° | 88.0° |
| CB1 | CA1 | C5 | N2 | 107.7° | 147.6° |
| HA1 | CA1 | C5 | O | 174.5° | 87.6° |
| HA1 | CA1 | CB1 | CG1 | 72.3° | 142.9° |
| HA1 | CA1 | CB1 | HB21 | 48.1° | 22.9° |
| HA1 | CA1 | CB1 | HB31 | 167.2° | 97.2° |
| HA1 | CA1 | N1 | CM | 175.4° | 32.0° |
| HA1 | CA1 | C5 | N2 | 6.6° | 92.4° |
| O | C5 | N2 | CA2 | 2.2° | 0.2° |
| O | C5 | N2 | H2 | 177.9° | 179.8° |
| CG1 | CB1 | HB21 | HB31 | 118.5° | 120.1° |
| CB1 | CG1 | CD11 | CD21 | 173.2° | 179.9° |
| CB1 | CG1 | CD11 | CE11 | 172.0° | 179.5° |
| CB1 | CG1 | CD11 | HD11 | 8.0° | 0.4° |
| CB1 | CG1 | CD21 | CE21 | 172.3° | 179.8° |
| CB1 | CG1 | CD21 | HD21 | 7.7° | 0.2° |
| HB21 | CB1 | CG1 | CD11 | 50.1° | 41.1° |
| HB21 | CB1 | CG1 | CD21 | 136.8° | 138.8° |
| HB31 | CB1 | CG1 | CD11 | 169.2° | 161.2° |
| HB31 | CB1 | CG1 | CD21 | 17.7° | 18.6° |
| CG1 | CD11 | CE11 | HD11 | 180.0° | 179.9° |
| CD11 | CG1 | CD21 | CE21 | 0.9° | 0.3° |
| CD11 | CG1 | CD21 | HD21 | 179.0° | 179.7° |
| CG1 | CD11 | CE11 | CZ1 | 0.4° | 0.3° |
| CG1 | CD11 | CE11 | HE11 | 179.5° | 179.7° |
| CD21 | CG1 | CD11 | CE11 | 1.2° | 0.6° |
| CD21 | CG1 | CD11 | HD11 | 178.8° | 179.4° |
| CG1 | CD21 | CE21 | HD21 | 180.0° | 180.0° |
| CG1 | CD21 | CE21 | CZ1 | 0.1° | 0.3° |
| CG1 | CD21 | CE21 | HE21 | 179.9° | 179.7° |
| CD11 | CE11 | CZ1 | HE11 | 180.0° | 179.9° |
| CD11 | CE11 | CZ1 | CE21 | 0.7° | 0.3° |
| CD11 | CE11 | CZ1 | OH | 177.7° | 179.3° |
| HD11 | CD11 | CE11 | CZ1 | 179.6° | 179.7° |
| HD11 | CD11 | CE11 | HE11 | 0.4° | 0.2° |
| CD21 | CE21 | CZ1 | CE11 | 0.9° | 0.6° |
| CD21 | CE21 | CZ1 | HE21 | 180.0° | 180.0° |
| CD21 | CE21 | CZ1 | OH | 177.5° | 179.0° |
| HD21 | CD21 | CE21 | CZ1 | 179.9° | 179.7° |
| HD21 | CD21 | CE21 | HE21 | 0.1° | 0.3° |
| CE11 | CZ1 | CE21 | OH | 178.4° | 179.6° |
| CE11 | CZ1 | CE21 | HE21 | 179.1° | 179.4° |
| CE11 | CZ1 | OH | C8 | 30.1° | 80.9° |
| HE11 | CE11 | CZ1 | CE21 | 179.4° | 179.7° |
| HE11 | CE11 | CZ1 | OH | 2.3° | 0.7° |
| CE21 | CZ1 | OH | C8 | 148.3° | 98.7° |
| HE21 | CE21 | CZ1 | OH | 2.5° | 1.0° |
| CZ1 | OH | C8 | H14 | 135.7° | 167.2° |
| CZ1 | OH | C8 | H24 | 16.5° | 72.7° |
| CZ1 | OH | C8 | C7 | 103.9° | 47.3° |
| CA2 | N2 | H2 | C5 | 180.0° | 180.0° |
| N2 | CA2 | C6 | CB2 | 120.6° | 119.7° |
| N2 | CA2 | C6 | HA2 | 119.1° | 119.7° |
| N2 | CA2 | CB2 | HA2 | 128.0° | 120.6° |
| N2 | CA2 | C6 | O3 | 53.3° | 11.2° |
| N2 | CA2 | CB2 | CG11 | 62.5° | 63.4° |
| N2 | CA2 | CB2 | CG2 | 174.9° | 176.7° |
| N2 | CA2 | CB2 | HB | 56.9° | 56.6° |
| N2 | CA2 | C6 | N3 | 124.9° | 168.8° |
| H2 | N2 | CA2 | C6 | 35.1° | 111.9° |
| H2 | N2 | CA2 | CB2 | 78.8° | 128.5° |
| H2 | N2 | CA2 | HA2 | 153.7° | 7.8° |
| C6 | CA2 | CB2 | HA2 | 120.5° | 120.4° |
| CA2 | C6 | O3 | N3 | 178.1° | 180.0° |
| C6 | CA2 | CB2 | CG11 | 174.0° | 177.6° |
| C6 | CA2 | CB2 | CG2 | 63.4° | 57.7° |
| C6 | CA2 | CB2 | HB | 54.6° | 62.4° |
| CA2 | C6 | N3 | CA3 | 179.5° | 180.0° |
| CA2 | C6 | N3 | H3 | 0.5° | 0.0° |
| C6 | CA2 | N2 | C5 | 144.8° | 68.2° |
| CB2 | CA2 | C6 | O3 | 67.3° | 130.9° |
| CA2 | CB2 | CG11 | CG2 | 122.1° | 120.0° |
| CA2 | CB2 | CG11 | HB | 119.3° | 120.0° |
| CA2 | CB2 | CG2 | HB | 117.8° | 120.0° |
| CA2 | CB2 | CG11 | CD12 | 88.1° | 67.3° |
| CA2 | CB2 | CG11 | HG12 | 32.5° | 172.7° |
| CA2 | CB2 | CG11 | HG13 | 151.4° | 52.7° |
| CA2 | CB2 | CG2 | HG21 | 180.0° | 35.3° |
| CA2 | CB2 | CG2 | HG22 | 60.0° | 155.3° |
| CA2 | CB2 | CG2 | HG23 | 60.0° | 84.7° |
| CB2 | CA2 | N2 | C5 | 101.2° | 51.5° |
| CB2 | CA2 | C6 | N3 | 114.5° | 49.1° |
| HA2 | CA2 | C6 | O3 | 172.4° | 108.5° |
| HA2 | CA2 | CB2 | CG11 | 65.5° | 57.2° |
| HA2 | CA2 | CB2 | CG2 | 57.1° | 62.8° |
| HA2 | CA2 | CB2 | HB | 175.1° | 177.1° |
| HA2 | CA2 | N2 | C5 | 26.3° | 172.2° |
| HA2 | CA2 | C6 | N3 | 5.8° | 71.5° |
| O3 | C6 | N3 | CA3 | 1.4° | 0.0° |
| O3 | C6 | N3 | H3 | 178.6° | 180.0° |
| CG11 | CB2 | CG2 | HB | 118.5° | 120.0° |
| CB2 | CG11 | CD12 | HG12 | 120.5° | 120.0° |
| CB2 | CG11 | CD12 | HG13 | 120.5° | 120.0° |
| CB2 | CG11 | HG12 | HG13 | 118.3° | 120.0° |
| CG11 | CB2 | CG2 | HG21 | 56.3° | 84.7° |
| CG11 | CB2 | CG2 | HG22 | 176.3° | 35.4° |
| CG11 | CB2 | CG2 | HG23 | 63.7° | 155.3° |
| CB2 | CG11 | CD12 | HD12 | 180.0° | 70.9° |
| CB2 | CG11 | CD12 | HD13 | 60.0° | 49.1° |
| CB2 | CG11 | CD12 | HD14 | 60.0° | 169.0° |
| CG2 | CB2 | CG11 | CD12 | 34.1° | 172.7° |
| CG2 | CB2 | CG11 | HG12 | 154.6° | 52.7° |
| CG2 | CB2 | CG11 | HG13 | 86.5° | 67.3° |
| CB2 | CG2 | HG21 | HG22 | 120.0° | 120.0° |
| CB2 | CG2 | HG21 | HG23 | 120.0° | 120.0° |
| CB2 | CG2 | HG22 | HG23 | 120.0° | 120.0° |
| HB | CB2 | CG11 | CD12 | 152.6° | 52.7° |
| HB | CB2 | CG11 | HG12 | 86.8° | 67.3° |
| HB | CB2 | CG11 | HG13 | 32.1° | 172.6° |
| HB | CB2 | CG2 | HG21 | 62.2° | 155.3° |
| HB | CB2 | CG2 | HG22 | 57.8° | 84.6° |
| HB | CB2 | CG2 | HG23 | 177.8° | 35.3° |
| CD12 | CG11 | HG12 | HG13 | 118.3° | 120.0° |
| CG11 | CD12 | HD12 | HD13 | 120.0° | 120.0° |
| CG11 | CD12 | HD12 | HD14 | 120.0° | 120.0° |
| CG11 | CD12 | HD13 | HD14 | 120.0° | 120.0° |
| HG12 | CG11 | CD12 | HD12 | 59.4° | 169.1° |
| HG12 | CG11 | CD12 | HD13 | 179.4° | 70.9° |
| HG12 | CG11 | CD12 | HD14 | 60.5° | 49.1° |
| HG13 | CG11 | CD12 | HD12 | 59.5° | 49.1° |
| HG13 | CG11 | CD12 | HD13 | 60.5° | 169.0° |
| HG13 | CG11 | CD12 | HD14 | 179.4° | 71.0° |
| HG21 | CG2 | HG22 | HG23 | 120.0° | 120.0° |
| HD12 | CD12 | HD13 | HD14 | 120.0° | 120.0° |
| CA3 | N3 | H3 | C6 | 180.0° | 180.0° |
| N3 | CA3 | C7 | HA21 | 120.0° | 119.8° |
| N3 | CA3 | C7 | HA3 | 120.0° | 119.8° |
| N3 | CA3 | HA21 | HA3 | 120.0° | 120.3° |
| N3 | CA3 | C7 | C8 | 89.6° | 144.7° |
| N3 | CA3 | C7 | H89 | 30.6° | 95.2° |
| N3 | CA3 | C7 | H99 | 150.1° | 24.7° |
| H3 | N3 | CA3 | C7 | 35.8° | 101.9° |
| H3 | N3 | CA3 | HA21 | 84.2° | 138.3° |
| H3 | N3 | CA3 | HA3 | 155.8° | 18.0° |
| C7 | CA3 | HA21 | HA3 | 120.0° | 120.3° |
| CA3 | C7 | C8 | H14 | 125.3° | 99.0° |
| CA3 | C7 | C8 | H24 | 6.1° | 21.1° |
| C7 | CA3 | N3 | C6 | 144.2° | 78.1° |
| CA3 | C7 | C8 | H89 | 120.3° | 120.0° |
| CA3 | C7 | C8 | H99 | 120.2° | 120.0° |
| CA3 | C7 | H89 | H99 | 119.2° | 119.9° |
| CA3 | C7 | C8 | OH | 114.3° | 141.1° |
| HA21 | CA3 | N3 | C6 | 95.8° | 41.7° |
| HA21 | CA3 | C7 | C8 | 150.4° | 24.9° |
| HA21 | CA3 | C7 | H89 | 89.4° | 145.0° |
| HA21 | CA3 | C7 | H99 | 30.1° | 95.1° |
| HA3 | CA3 | N3 | C6 | 24.2° | 162.1° |
| HA3 | CA3 | C7 | C8 | 30.4° | 95.4° |
| HA3 | CA3 | C7 | H89 | 150.7° | 24.6° |
| HA3 | CA3 | C7 | H99 | 89.9° | 144.5° |
| H14 | C8 | H24 | C7 | 118.8° | 120.1° |
| H14 | C8 | H24 | OH | 118.8° | 120.0° |
| H14 | C8 | C7 | OH | 120.4° | 119.9° |
| H14 | C8 | C7 | H89 | 114.4° | 21.1° |
| H14 | C8 | C7 | H99 | 5.1° | 141.0° |
| H24 | C8 | C7 | OH | 120.4° | 120.0° |
| H24 | C8 | C7 | H89 | 126.4° | 141.1° |
| H24 | C8 | C7 | H99 | 114.1° | 98.9° |
| C8 | C7 | H89 | H99 | 119.2° | 120.0° |
| H89 | C7 | C8 | OH | 6.0° | 98.9° |
| H99 | C7 | C8 | OH | 125.5° | 21.1° |
