95B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OXT | C | doub | 1.21Å | 1.25Å | |
| O | C | sing | 1.34Å | 1.25Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| CAJ | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAN | sing | 1.38Å | 1.40Å | Aromatic |
| CAL | CAY | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | CBC | doub | 1.40Å | 1.40Å | Aromatic |
| CAY | OAF | sing | 1.36Å | 1.36Å | |
| CAY | CBA | doub | 1.39Å | 1.40Å | Aromatic |
| OAC | CAW | doub | 1.22Å | 1.23Å | |
| CBC | CBA | sing | 1.40Å | 1.41Å | Aromatic |
| CBC | CAW | sing | 1.48Å | 1.40Å | |
| CBA | OAH | sing | 1.36Å | 1.36Å | |
| CAW | N | sing | 1.35Å | 1.34Å | |
| N | CA | sing | 1.46Å | 1.47Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CAP | CB | sing | 1.53Å | 1.54Å | |
| CAP | CAO | sing | 1.53Å | 1.54Å | |
| OAG | CAZ | sing | 1.36Å | 1.37Å | |
| OAE | CAX | sing | 1.36Å | 1.38Å | |
| CAQ | NAS | sing | 1.47Å | 1.46Å | |
| CAQ | CAO | sing | 1.53Å | 1.53Å | |
| NAS | CAV | sing | 1.35Å | 1.33Å | |
| CAZ | CAX | doub | 1.39Å | 1.40Å | Aromatic |
| CAZ | CBB | sing | 1.40Å | 1.41Å | Aromatic |
| CAX | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAV | CBB | sing | 1.48Å | 1.41Å | |
| CAV | OAB | doub | 1.22Å | 1.23Å | |
| CBB | CAM | doub | 1.40Å | 1.40Å | Aromatic |
| CAK | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAM | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| OAH | H1 | sing | 0.97Å | 0.95Å | |
| OAF | H2 | sing | 0.97Å | 0.95Å | |
| CAL | H3 | sing | 1.08Å | 1.08Å | |
| CAJ | H4 | sing | 1.08Å | 1.08Å | |
| CAN | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| CA | H7 | sing | 1.09Å | 1.10Å | |
| O | H8 | sing | 0.97Å | 0.95Å | |
| CB | H9 | sing | 1.09Å | 1.10Å | |
| CB | H10 | sing | 1.09Å | 1.10Å | |
| CAP | H11 | sing | 1.09Å | 1.10Å | |
| CAP | H12 | sing | 1.09Å | 1.10Å | |
| CAO | H13 | sing | 1.09Å | 1.10Å | |
| CAO | H14 | sing | 1.09Å | 1.10Å | |
| CAQ | H15 | sing | 1.09Å | 1.10Å | |
| CAQ | H16 | sing | 1.09Å | 1.10Å | |
| NAS | H17 | sing | 0.97Å | 1.00Å | |
| CAM | H18 | sing | 1.08Å | 1.08Å | |
| CAI | H19 | sing | 1.08Å | 1.08Å | |
| CAK | H20 | sing | 1.08Å | 1.08Å | |
| OAE | H21 | sing | 0.97Å | 0.95Å | |
| OAG | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OXT | C | O | 126.4° | 120.0° |
| OXT | C | CA | 115.9° | 120.0° |
| O | C | CA | 117.7° | 120.0° |
| C | O | H8 | 109.5° | 117.0° |
| C | CA | N | 106.4° | 109.5° |
| C | CA | CB | 111.5° | 109.5° |
| C | CA | H7 | 109.1° | 109.4° |
| CAL | CAJ | CAN | 120.7° | 120.4° |
| CAJ | CAL | CAY | 119.3° | 120.3° |
| CAJ | CAL | H3 | 120.3° | 119.9° |
| CAL | CAJ | H4 | 119.6° | 119.8° |
| CAJ | CAN | CBC | 120.9° | 120.0° |
| CAN | CAJ | H4 | 119.7° | 119.8° |
| CAJ | CAN | H5 | 119.6° | 120.1° |
| CAL | CAY | OAF | 121.2° | 120.0° |
| CAL | CAY | CBA | 119.9° | 120.0° |
| CAY | CAL | H3 | 120.3° | 119.8° |
| CAN | CBC | CBA | 117.7° | 119.7° |
| CAN | CBC | CAW | 118.4° | 120.2° |
| CBC | CAN | H5 | 119.6° | 120.0° |
| OAF | CAY | CBA | 118.9° | 120.0° |
| CAY | OAF | H2 | 109.5° | 114.0° |
| CAY | CBA | CBC | 121.5° | 119.7° |
| CAY | CBA | OAH | 119.2° | 120.2° |
| OAC | CAW | CBC | 121.2° | 120.0° |
| OAC | CAW | N | 121.8° | 120.0° |
| CBA | CBC | CAW | 123.9° | 120.2° |
| CBC | CBA | OAH | 119.3° | 120.1° |
| CBC | CAW | N | 116.9° | 120.0° |
| CBA | OAH | H1 | 109.5° | 114.0° |
| CAW | N | CA | 119.6° | 120.0° |
| CAW | N | H6 | 120.2° | 120.0° |
| N | CA | CB | 110.8° | 109.5° |
| CA | N | H6 | 120.2° | 120.0° |
| N | CA | H7 | 110.0° | 109.5° |
| CA | CB | CAP | 111.6° | 109.5° |
| CB | CA | H7 | 109.0° | 109.5° |
| CA | CB | H9 | 109.0° | 109.5° |
| CA | CB | H10 | 108.9° | 109.5° |
| CB | CAP | CAO | 107.9° | 109.5° |
| CAP | CB | H9 | 108.9° | 109.4° |
| CAP | CB | H10 | 108.9° | 109.5° |
| CB | CAP | H11 | 109.9° | 109.4° |
| CB | CAP | H12 | 109.9° | 109.5° |
| CAP | CAO | CAQ | 111.3° | 109.5° |
| CAO | CAP | H11 | 109.9° | 109.5° |
| CAO | CAP | H12 | 109.9° | 109.5° |
| CAP | CAO | H13 | 109.0° | 109.5° |
| CAP | CAO | H14 | 109.0° | 109.4° |
| OAG | CAZ | CAX | 117.8° | 120.1° |
| OAG | CAZ | CBB | 120.0° | 120.2° |
| CAZ | OAG | H22 | 109.5° | 114.0° |
| OAE | CAX | CAZ | 117.5° | 120.0° |
| OAE | CAX | CAK | 123.1° | 120.1° |
| CAX | OAE | H21 | 109.5° | 113.9° |
| NAS | CAQ | CAO | 108.0° | 109.5° |
| CAQ | NAS | CAV | 121.8° | 120.0° |
| NAS | CAQ | H15 | 109.8° | 109.5° |
| NAS | CAQ | H16 | 109.8° | 109.4° |
| CAQ | NAS | H17 | 119.1° | 120.0° |
| CAQ | CAO | H13 | 109.0° | 109.5° |
| CAQ | CAO | H14 | 109.0° | 109.5° |
| CAO | CAQ | H15 | 109.9° | 109.5° |
| CAO | CAQ | H16 | 109.8° | 109.4° |
| NAS | CAV | CBB | 115.2° | 120.0° |
| NAS | CAV | OAB | 122.3° | 120.0° |
| CAV | NAS | H17 | 119.1° | 120.0° |
| CAX | CAZ | CBB | 122.2° | 119.6° |
| CAZ | CAX | CAK | 119.4° | 120.0° |
| CAZ | CBB | CAV | 122.3° | 120.2° |
| CAZ | CBB | CAM | 117.5° | 119.7° |
| CAX | CAK | CAI | 119.3° | 120.4° |
| CAX | CAK | H20 | 120.4° | 119.8° |
| CBB | CAV | OAB | 122.5° | 120.0° |
| CAV | CBB | CAM | 120.2° | 120.1° |
| CBB | CAM | CAI | 120.5° | 120.0° |
| CBB | CAM | H18 | 119.7° | 120.0° |
| CAK | CAI | CAM | 121.1° | 120.3° |
| CAK | CAI | H19 | 119.5° | 119.8° |
| CAI | CAK | H20 | 120.3° | 119.8° |
| CAI | CAM | H18 | 119.8° | 120.0° |
| CAM | CAI | H19 | 119.4° | 119.9° |
| H9 | CB | H10 | 109.5° | 109.5° |
| H11 | CAP | H12 | 109.5° | 109.5° |
| H13 | CAO | H14 | 109.5° | 109.5° |
| H15 | CAQ | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OXT | C | O | CA | 177.7° | 180.0° |
| OXT | C | CA | N | 17.2° | 0.0° |
| OXT | C | CA | CB | 138.1° | 120.0° |
| OXT | C | CA | H7 | 101.5° | 120.0° |
| OXT | C | O | H8 | 0.0° | 0.1° |
| O | C | CA | N | 160.8° | 180.0° |
| O | C | CA | CB | 39.9° | 60.0° |
| O | C | CA | H7 | 80.5° | 60.0° |
| C | CA | N | CAW | 75.9° | 85.0° |
| C | CA | N | CB | 121.3° | 120.0° |
| C | CA | N | H7 | 118.1° | 120.0° |
| C | CA | CB | H7 | 120.5° | 119.9° |
| C | CA | CB | CAP | 55.8° | 175.0° |
| C | CA | N | H6 | 104.1° | 95.0° |
| CA | C | O | H8 | 177.7° | 180.0° |
| C | CA | CB | H9 | 64.5° | 65.1° |
| C | CA | CB | H10 | 176.1° | 55.0° |
| CAL | CAJ | CAN | H4 | 180.0° | 179.9° |
| CAJ | CAL | CAY | H3 | 180.0° | 180.0° |
| CAL | CAJ | CAN | CBC | 0.6° | 0.2° |
| CAJ | CAL | CAY | OAF | 179.8° | 180.0° |
| CAJ | CAL | CAY | CBA | 0.2° | 0.0° |
| CAL | CAJ | CAN | H5 | 179.3° | 180.0° |
| CAN | CAJ | CAL | CAY | 0.4° | 0.0° |
| CAJ | CAN | CBC | H5 | 180.0° | 179.8° |
| CAJ | CAN | CBC | CBA | 0.3° | 0.5° |
| CAJ | CAN | CBC | CAW | 178.9° | 180.0° |
| CAN | CAJ | CAL | H3 | 179.6° | 179.9° |
| CAL | CAY | OAF | CBA | 179.7° | 179.9° |
| CAL | CAY | CBA | CBC | 0.5° | 0.4° |
| CAL | CAY | CBA | OAH | 178.8° | 180.0° |
| CAL | CAY | OAF | H2 | 180.0° | 90.0° |
| CAY | CAL | CAJ | H4 | 179.6° | 180.0° |
| CAN | CBC | CBA | CAY | 0.2° | 0.6° |
| CAN | CBC | CAW | OAC | 10.6° | 180.0° |
| CAN | CBC | CBA | CAW | 179.2° | 179.4° |
| CAN | CBC | CBA | OAH | 179.0° | 179.7° |
| CAN | CBC | CAW | N | 166.2° | 0.0° |
| CBC | CAN | CAJ | H4 | 179.4° | 179.7° |
| OAF | CAY | CBA | CBC | 179.9° | 179.7° |
| OAF | CAY | CBA | OAH | 0.9° | 0.0° |
| OAF | CAY | CAL | H3 | 0.2° | 0.1° |
| CAY | CBA | CBC | OAH | 179.2° | 179.7° |
| CAY | CBA | CBC | CAW | 179.4° | 180.0° |
| CAY | CBA | OAH | H1 | 180.0° | 90.0° |
| CBA | CAY | OAF | H2 | 0.3° | 90.1° |
| CBA | CAY | CAL | H3 | 179.8° | 180.0° |
| OAC | CAW | CBC | CBA | 170.2° | 0.6° |
| OAC | CAW | CBC | N | 176.8° | 180.0° |
| OAC | CAW | N | CA | 4.9° | 0.0° |
| OAC | CAW | N | H6 | 175.2° | 180.0° |
| CBA | CBC | CAW | N | 13.0° | 179.4° |
| CBC | CBA | OAH | H1 | 0.8° | 90.3° |
| CBA | CBC | CAN | H5 | 179.6° | 179.6° |
| CAW | CBC | CBA | OAH | 0.2° | 0.3° |
| CBC | CAW | N | CA | 178.3° | 180.0° |
| CAW | CBC | CAN | H5 | 1.1° | 0.2° |
| CBC | CAW | N | H6 | 1.6° | 0.0° |
| CAW | N | CA | H6 | 180.0° | 180.0° |
| CAW | N | CA | CB | 162.8° | 155.0° |
| CAW | N | CA | H7 | 42.2° | 35.0° |
| N | CA | CB | H7 | 121.2° | 120.0° |
| N | CA | CB | CAP | 62.5° | 65.0° |
| N | CA | CB | H9 | 177.2° | 55.0° |
| N | CA | CB | H10 | 57.8° | 175.0° |
| CA | CB | CAP | H9 | 120.3° | 120.0° |
| CA | CB | CAP | H10 | 120.3° | 120.1° |
| CA | CB | CAP | CAO | 173.2° | 180.0° |
| CB | CA | N | H6 | 17.3° | 25.0° |
| CA | CB | H9 | H10 | 119.0° | 120.0° |
| CA | CB | CAP | H11 | 53.5° | 60.0° |
| CA | CB | CAP | H12 | 67.0° | 59.9° |
| CB | CAP | CAO | H11 | 119.7° | 120.0° |
| CB | CAP | CAO | H12 | 119.8° | 120.0° |
| CB | CAP | CAO | CAQ | 173.0° | 180.0° |
| CAP | CB | CA | H7 | 176.3° | 55.1° |
| CAP | CB | H9 | H10 | 119.0° | 120.0° |
| CB | CAP | H11 | H12 | 120.7° | 120.0° |
| CB | CAP | CAO | H13 | 66.7° | 60.0° |
| CB | CAP | CAO | H14 | 52.8° | 60.0° |
| CAP | CAO | CAQ | NAS | 80.6° | 180.0° |
| CAP | CAO | CAQ | H13 | 120.3° | 120.0° |
| CAP | CAO | CAQ | H14 | 120.3° | 120.0° |
| CAO | CAP | CB | H9 | 66.4° | 60.0° |
| CAO | CAP | CB | H10 | 52.9° | 60.0° |
| CAO | CAP | H11 | H12 | 120.7° | 120.0° |
| CAP | CAO | H13 | H14 | 119.2° | 120.0° |
| CAP | CAO | CAQ | H15 | 159.6° | 60.0° |
| CAP | CAO | CAQ | H16 | 39.2° | 60.0° |
| OAG | CAZ | CAX | OAE | 0.0° | 0.2° |
| OAG | CAZ | CAX | CBB | 179.3° | 179.5° |
| OAG | CAZ | CAX | CAK | 179.8° | 180.0° |
| OAG | CAZ | CBB | CAV | 0.9° | 0.3° |
| OAG | CAZ | CBB | CAM | 179.4° | 180.0° |
| OAE | CAX | CAZ | CAK | 179.9° | 179.8° |
| OAE | CAX | CAZ | CBB | 179.3° | 179.7° |
| OAE | CAX | CAK | CAI | 179.9° | 180.0° |
| OAE | CAX | CAK | H20 | 0.1° | 0.0° |
| NAS | CAQ | CAO | H15 | 119.8° | 120.0° |
| NAS | CAQ | CAO | H16 | 119.8° | 119.9° |
| CAQ | NAS | CAV | H17 | 180.0° | 179.9° |
| CAQ | NAS | CAV | CBB | 175.8° | 180.0° |
| CAQ | NAS | CAV | OAB | 3.9° | 0.1° |
| NAS | CAQ | CAO | H13 | 159.1° | 60.0° |
| NAS | CAQ | CAO | H14 | 39.7° | 60.1° |
| NAS | CAQ | H15 | H16 | 120.7° | 120.0° |
| CAO | CAQ | NAS | CAV | 73.2° | 180.0° |
| CAQ | CAO | CAP | H11 | 53.3° | 60.0° |
| CAQ | CAO | CAP | H12 | 67.2° | 60.0° |
| CAQ | CAO | H13 | H14 | 119.1° | 120.0° |
| CAO | CAQ | H15 | H16 | 120.7° | 120.0° |
| CAO | CAQ | NAS | H17 | 106.8° | 0.1° |
| NAS | CAV | CBB | CAZ | 24.2° | 179.7° |
| NAS | CAV | CBB | OAB | 179.7° | 179.9° |
| NAS | CAV | CBB | CAM | 157.3° | 0.1° |
| CAV | NAS | CAQ | H15 | 46.6° | 59.9° |
| CAV | NAS | CAQ | H16 | 167.1° | 60.1° |
| CAX | CAZ | CBB | CAV | 179.9° | 179.8° |
| CAX | CAZ | CBB | CAM | 1.4° | 0.6° |
| CAZ | CAX | CAK | CAI | 0.3° | 0.3° |
| CAZ | CAX | CAK | H20 | 179.8° | 179.8° |
| CAZ | CAX | OAE | H21 | 180.0° | 89.8° |
| CAX | CAZ | OAG | H22 | 180.0° | 90.0° |
| CBB | CAZ | CAX | CAK | 0.9° | 0.5° |
| CAZ | CBB | CAV | CAM | 178.5° | 179.6° |
| CAZ | CBB | CAV | OAB | 155.5° | 0.3° |
| CAZ | CBB | CAM | CAI | 1.3° | 0.3° |
| CAZ | CBB | CAM | H18 | 178.7° | 179.7° |
| CBB | CAZ | OAG | H22 | 0.7° | 90.5° |
| CAX | CAK | CAI | H20 | 180.0° | 180.0° |
| CAX | CAK | CAI | CAM | 0.2° | 0.0° |
| CAX | CAK | CAI | H19 | 179.8° | 180.0° |
| CAK | CAX | OAE | H21 | 0.2° | 90.0° |
| CAV | CBB | CAM | CAI | 179.8° | 180.0° |
| CBB | CAV | NAS | H17 | 4.2° | 0.1° |
| CAV | CBB | CAM | H18 | 0.2° | 0.1° |
| OAB | CAV | CBB | CAM | 23.0° | 180.0° |
| OAB | CAV | NAS | H17 | 176.1° | 180.0° |
| CBB | CAM | CAI | CAK | 0.7° | 0.1° |
| CBB | CAM | CAI | H18 | 180.0° | 180.0° |
| CBB | CAM | CAI | H19 | 179.3° | 180.0° |
| CAK | CAI | CAM | H19 | 180.0° | 179.9° |
| CAK | CAI | CAM | H18 | 179.3° | 180.0° |
| CAM | CAI | CAK | H20 | 179.8° | 180.0° |
| H3 | CAL | CAJ | H4 | 0.4° | 0.0° |
| H4 | CAJ | CAN | H5 | 0.7° | 0.1° |
| H6 | N | CA | H7 | 137.9° | 145.0° |
| H7 | CA | CB | H9 | 56.0° | 175.0° |
| H7 | CA | CB | H10 | 63.4° | 65.0° |
| H9 | CB | CAP | H11 | 173.8° | 180.0° |
| H9 | CB | CAP | H12 | 53.3° | 60.0° |
| H10 | CB | CAP | H11 | 66.8° | 60.0° |
| H10 | CB | CAP | H12 | 172.7° | 180.0° |
| H11 | CAP | CAO | H13 | 173.6° | 179.9° |
| H11 | CAP | CAO | H14 | 67.0° | 60.0° |
| H12 | CAP | CAO | H13 | 53.1° | 60.1° |
| H12 | CAP | CAO | H14 | 172.5° | 180.0° |
| H13 | CAO | CAQ | H15 | 39.3° | 180.0° |
| H13 | CAO | CAQ | H16 | 81.1° | 60.0° |
| H14 | CAO | CAQ | H15 | 80.1° | 60.0° |
| H14 | CAO | CAQ | H16 | 159.4° | 180.0° |
| H15 | CAQ | NAS | H17 | 133.4° | 120.0° |
| H16 | CAQ | NAS | H17 | 12.9° | 120.0° |
| H18 | CAM | CAI | H19 | 0.7° | 0.0° |
| H19 | CAI | CAK | H20 | 0.2° | 0.1° |
