BW1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAX | CAA | sing | 1.39Å | 1.36Å | |
| CAA | CAB | doub | 1.38Å | 1.41Å | Aromatic |
| CAA | CAF | sing | 1.40Å | 1.41Å | Aromatic |
| CAB | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| CAF | CAD | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | N1 | doub | 1.34Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.41Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| CAS | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAS | CAW | sing | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.42Å | 1.41Å | Aromatic |
| C2 | CAW | sing | 1.48Å | 1.40Å | |
| C2 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| CAW | CAU | doub | 1.39Å | 1.40Å | Aromatic |
| CAK | CAT | doub | 1.38Å | 1.39Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.37Å | Aromatic |
| C4 | NAV | sing | 1.38Å | 1.38Å | |
| CAU | CAT | sing | 1.38Å | 1.38Å | Aromatic |
| NAV | CAR | sing | 1.47Å | 1.48Å | |
| CAR | CAQ | sing | 1.51Å | 1.50Å | |
| OAP | CAQ | sing | 1.34Å | 1.31Å | Aromatic |
| OAP | CAO | sing | 1.34Å | 1.28Å | Aromatic |
| CAQ | CAM | doub | 1.35Å | 1.31Å | Aromatic |
| CAO | CAN | doub | 1.35Å | 1.32Å | Aromatic |
| CAM | CAN | sing | 1.41Å | 1.31Å | Aromatic |
| CAN | CAH | sing | 1.51Å | 1.51Å | |
| CAH | CAI | sing | 1.53Å | 1.53Å | |
| CAI | CAG | sing | 1.53Å | 1.47Å | |
| CAI | CAL | sing | 1.53Å | 1.47Å | |
| CAG | CAL | sing | 1.53Å | 1.50Å | |
| CAG | H1 | sing | 1.09Å | 1.10Å | |
| CAG | H2 | sing | 1.09Å | 1.10Å | |
| CAL | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.09Å | 1.10Å | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| CAH | H6 | sing | 1.09Å | 1.10Å | |
| CAH | H7 | sing | 1.09Å | 1.10Å | |
| CAM | H8 | sing | 1.08Å | 1.08Å | |
| CAO | H9 | sing | 1.08Å | 1.08Å | |
| CAR | H10 | sing | 1.09Å | 1.10Å | |
| CAR | H11 | sing | 1.09Å | 1.10Å | |
| NAV | H12 | sing | 0.97Å | 1.00Å | |
| CAD | H13 | sing | 1.08Å | 1.08Å | |
| CAF | H14 | sing | 1.08Å | 1.08Å | |
| NAX | H15 | sing | 0.97Å | 1.00Å | |
| NAX | H16 | sing | 0.97Å | 1.00Å | |
| CAB | H17 | sing | 1.08Å | 1.08Å | |
| CAS | H18 | sing | 1.08Å | 1.08Å | |
| CAJ | H19 | sing | 1.08Å | 1.08Å | |
| CAK | H20 | sing | 1.08Å | 1.08Å | |
| CAT | H21 | sing | 1.08Å | 1.08Å | |
| CAU | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAX | CAA | CAB | 118.7° | 119.6° |
| NAX | CAA | CAF | 121.7° | 119.6° |
| CAA | NAX | H15 | 109.5° | 120.0° |
| CAA | NAX | H16 | 109.5° | 120.0° |
| CAB | CAA | CAF | 119.5° | 120.7° |
| CAA | CAB | C6 | 120.5° | 119.4° |
| CAA | CAB | H17 | 119.7° | 120.3° |
| CAA | CAF | CAD | 119.9° | 120.8° |
| CAA | CAF | H14 | 120.0° | 119.6° |
| CAB | C6 | N1 | 117.5° | 121.8° |
| CAB | C6 | C5 | 120.1° | 119.4° |
| C6 | CAB | H17 | 119.7° | 120.3° |
| CAF | CAD | C5 | 120.3° | 119.8° |
| CAF | CAD | H13 | 119.8° | 120.1° |
| CAD | CAF | H14 | 120.1° | 119.6° |
| N1 | C6 | C5 | 122.4° | 118.8° |
| C6 | N1 | C2 | 120.7° | 120.5° |
| C6 | C5 | CAD | 119.7° | 119.9° |
| C6 | C5 | C4 | 116.3° | 118.3° |
| N1 | C2 | CAW | 121.1° | 118.6° |
| N1 | C2 | N3 | 118.8° | 122.7° |
| CAJ | CAS | CAW | 121.2° | 119.9° |
| CAS | CAJ | CAK | 119.4° | 120.2° |
| CAJ | CAS | H18 | 119.4° | 120.1° |
| CAS | CAJ | H19 | 120.3° | 120.0° |
| CAS | CAW | C2 | 120.3° | 120.1° |
| CAS | CAW | CAU | 118.6° | 119.7° |
| CAW | CAS | H18 | 119.4° | 120.1° |
| CAJ | CAK | CAT | 119.6° | 120.2° |
| CAK | CAJ | H19 | 120.3° | 119.9° |
| CAJ | CAK | H20 | 120.2° | 119.9° |
| CAD | C5 | C4 | 124.0° | 121.9° |
| C5 | CAD | H13 | 119.8° | 120.1° |
| C5 | C4 | N3 | 117.9° | 118.3° |
| C5 | C4 | NAV | 119.8° | 120.8° |
| CAW | C2 | N3 | 120.2° | 118.6° |
| C2 | CAW | CAU | 121.2° | 120.2° |
| C2 | N3 | C4 | 123.9° | 121.4° |
| CAW | CAU | CAT | 120.2° | 119.9° |
| CAW | CAU | H22 | 119.9° | 120.0° |
| CAK | CAT | CAU | 120.9° | 120.1° |
| CAT | CAK | H20 | 120.2° | 119.9° |
| CAK | CAT | H21 | 119.5° | 120.0° |
| N3 | C4 | NAV | 122.3° | 120.9° |
| C4 | NAV | CAR | 123.2° | 120.0° |
| C4 | NAV | H12 | 106.0° | 120.0° |
| CAU | CAT | H21 | 119.5° | 119.9° |
| CAT | CAU | H22 | 119.9° | 120.1° |
| NAV | CAR | CAQ | 108.6° | 109.4° |
| NAV | CAR | H10 | 109.7° | 109.5° |
| NAV | CAR | H11 | 109.7° | 109.5° |
| CAR | NAV | H12 | 105.9° | 120.0° |
| CAR | CAQ | OAP | 122.7° | 125.8° |
| CAR | CAQ | CAM | 126.6° | 125.8° |
| CAQ | CAR | H10 | 109.7° | 109.4° |
| CAQ | CAR | H11 | 109.7° | 109.5° |
| CAQ | OAP | CAO | 107.9° | 109.5° |
| OAP | CAQ | CAM | 110.7° | 108.4° |
| OAP | CAO | CAN | 106.7° | 108.4° |
| OAP | CAO | H9 | 126.6° | 125.8° |
| CAQ | CAM | CAN | 103.8° | 106.8° |
| CAQ | CAM | H8 | 128.1° | 126.6° |
| CAO | CAN | CAM | 110.8° | 106.8° |
| CAO | CAN | CAH | 124.0° | 126.6° |
| CAN | CAO | H9 | 126.7° | 125.8° |
| CAM | CAN | CAH | 125.1° | 126.6° |
| CAN | CAM | H8 | 128.1° | 126.6° |
| CAN | CAH | CAI | 110.2° | 109.5° |
| CAN | CAH | H6 | 109.3° | 109.4° |
| CAN | CAH | H7 | 109.3° | 109.4° |
| CAH | CAI | CAG | 118.9° | 117.5° |
| CAH | CAI | CAL | 111.4° | 117.5° |
| CAH | CAI | H5 | 116.9° | 115.6° |
| CAI | CAH | H6 | 109.3° | 109.5° |
| CAI | CAH | H7 | 109.3° | 109.5° |
| CAG | CAI | CAL | 61.2° | 60.0° |
| CAI | CAG | CAL | 59.3° | 60.0° |
| CAI | CAG | H1 | 120.1° | 117.5° |
| CAI | CAG | H2 | 120.1° | 117.5° |
| CAG | CAI | H5 | 118.1° | 117.5° |
| CAI | CAL | CAG | 59.5° | 60.0° |
| CAI | CAL | H3 | 120.1° | 117.5° |
| CAI | CAL | H4 | 120.1° | 117.5° |
| CAL | CAI | H5 | 118.2° | 117.5° |
| CAL | CAG | H1 | 120.1° | 117.5° |
| CAL | CAG | H2 | 120.1° | 117.5° |
| CAG | CAL | H3 | 120.1° | 117.5° |
| CAG | CAL | H4 | 120.1° | 117.5° |
| H1 | CAG | H2 | 109.5° | 115.6° |
| H3 | CAL | H4 | 109.5° | 115.6° |
| H6 | CAH | H7 | 109.4° | 109.5° |
| H10 | CAR | H11 | 109.5° | 109.5° |
| H15 | NAX | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAX | CAA | CAB | CAF | 178.6° | 180.0° |
| NAX | CAA | CAB | C6 | 177.6° | 180.0° |
| NAX | CAA | CAF | CAD | 177.5° | 180.0° |
| NAX | CAA | CAF | H14 | 2.5° | 0.0° |
| CAA | NAX | H15 | H16 | 120.0° | 180.0° |
| NAX | CAA | CAB | H17 | 2.4° | 0.0° |
| CAA | CAB | C6 | H17 | 180.0° | 180.0° |
| CAB | CAA | CAF | CAD | 1.1° | 0.0° |
| CAA | CAB | C6 | N1 | 179.7° | 180.0° |
| CAA | CAB | C6 | C5 | 0.7° | 0.0° |
| CAB | CAA | CAF | H14 | 178.9° | 180.0° |
| CAB | CAA | NAX | H15 | 180.0° | 0.0° |
| CAB | CAA | NAX | H16 | 60.0° | 179.9° |
| CAF | CAA | CAB | C6 | 1.0° | 0.0° |
| CAA | CAF | CAD | H14 | 180.0° | 180.0° |
| CAA | CAF | CAD | C5 | 0.9° | 0.0° |
| CAA | CAF | CAD | H13 | 179.1° | 179.9° |
| CAF | CAA | NAX | H15 | 1.4° | 180.0° |
| CAF | CAA | NAX | H16 | 118.6° | 0.1° |
| CAF | CAA | CAB | H17 | 179.0° | 180.0° |
| CAB | C6 | N1 | C5 | 179.0° | 180.0° |
| CAB | C6 | N1 | C2 | 178.6° | 179.7° |
| CAB | C6 | C5 | CAD | 0.5° | 0.1° |
| CAB | C6 | C5 | C4 | 178.5° | 180.0° |
| CAF | CAD | C5 | C6 | 0.6° | 0.0° |
| CAF | CAD | C5 | H13 | 180.0° | 179.9° |
| CAF | CAD | C5 | C4 | 178.4° | 180.0° |
| N1 | C6 | C5 | CAD | 179.4° | 179.9° |
| N1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C6 | N1 | C2 | CAW | 179.4° | 180.0° |
| C6 | N1 | C2 | N3 | 0.5° | 0.4° |
| N1 | C6 | CAB | H17 | 0.3° | 0.0° |
| C5 | C6 | N1 | C2 | 0.3° | 0.3° |
| C6 | C5 | CAD | C4 | 178.9° | 180.0° |
| C6 | C5 | C4 | N3 | 0.6° | 0.3° |
| C6 | C5 | C4 | NAV | 180.0° | 180.0° |
| C6 | C5 | CAD | H13 | 179.4° | 180.0° |
| C5 | C6 | CAB | H17 | 179.3° | 180.0° |
| N1 | C2 | CAW | CAS | 10.1° | 179.7° |
| N1 | C2 | CAW | N3 | 178.9° | 179.6° |
| N1 | C2 | CAW | CAU | 170.4° | 0.0° |
| N1 | C2 | N3 | C4 | 0.7° | 0.1° |
| CAJ | CAS | CAW | H18 | 180.0° | 180.0° |
| CAS | CAJ | CAK | H19 | 180.0° | 180.0° |
| CAJ | CAS | CAW | C2 | 179.8° | 180.0° |
| CAJ | CAS | CAW | CAU | 0.3° | 0.3° |
| CAS | CAJ | CAK | CAT | 0.9° | 0.0° |
| CAS | CAJ | CAK | H20 | 179.1° | 180.0° |
| CAW | CAS | CAJ | CAK | 1.0° | 0.0° |
| CAS | CAW | C2 | CAU | 179.5° | 179.7° |
| CAS | CAW | C2 | N3 | 168.9° | 0.6° |
| CAS | CAW | CAU | CAT | 0.4° | 0.6° |
| CAW | CAS | CAJ | H19 | 179.0° | 180.0° |
| CAS | CAW | CAU | H22 | 179.6° | 179.7° |
| CAJ | CAK | CAT | H20 | 180.0° | 180.0° |
| CAJ | CAK | CAT | CAU | 0.3° | 0.3° |
| CAK | CAJ | CAS | H18 | 179.1° | 179.9° |
| CAJ | CAK | CAT | H21 | 179.7° | 180.0° |
| CAD | C5 | C4 | N3 | 179.6° | 179.8° |
| CAD | C5 | C4 | NAV | 1.0° | 0.0° |
| C5 | CAD | CAF | H14 | 179.1° | 180.0° |
| C5 | C4 | N3 | C2 | 0.8° | 0.2° |
| C5 | C4 | N3 | NAV | 179.4° | 179.7° |
| C5 | C4 | NAV | CAR | 169.3° | 179.7° |
| C5 | C4 | NAV | H12 | 47.4° | 0.3° |
| C4 | C5 | CAD | H13 | 1.6° | 0.1° |
| CAW | C2 | N3 | C4 | 179.7° | 179.7° |
| C2 | CAW | CAU | CAT | 179.2° | 179.7° |
| C2 | CAW | CAS | H18 | 0.2° | 0.0° |
| C2 | CAW | CAU | H22 | 0.8° | 0.0° |
| N3 | C2 | CAW | CAU | 10.7° | 179.6° |
| C2 | N3 | C4 | NAV | 179.8° | 180.0° |
| CAW | CAU | CAT | CAK | 0.4° | 0.6° |
| CAW | CAU | CAT | H22 | 180.0° | 179.7° |
| CAU | CAW | CAS | H18 | 179.7° | 179.8° |
| CAW | CAU | CAT | H21 | 179.7° | 179.7° |
| CAK | CAT | CAU | H21 | 180.0° | 179.7° |
| CAT | CAK | CAJ | H19 | 179.0° | 180.0° |
| CAK | CAT | CAU | H22 | 179.6° | 179.7° |
| N3 | C4 | NAV | CAR | 10.1° | 0.0° |
| N3 | C4 | NAV | H12 | 132.0° | 180.0° |
| C4 | NAV | CAR | H12 | 121.9° | 180.0° |
| C4 | NAV | CAR | CAQ | 86.6° | 180.0° |
| C4 | NAV | CAR | H10 | 33.3° | 60.0° |
| C4 | NAV | CAR | H11 | 153.6° | 60.0° |
| CAU | CAT | CAK | H20 | 179.7° | 179.7° |
| NAV | CAR | CAQ | H10 | 119.8° | 120.0° |
| NAV | CAR | CAQ | H11 | 119.8° | 120.0° |
| NAV | CAR | CAQ | OAP | 53.3° | 90.0° |
| NAV | CAR | CAQ | CAM | 127.1° | 90.0° |
| NAV | CAR | H10 | H11 | 120.4° | 120.0° |
| CAR | CAQ | OAP | CAM | 179.7° | 180.0° |
| CAR | CAQ | OAP | CAO | 178.5° | 180.0° |
| CAR | CAQ | CAM | CAN | 179.4° | 179.9° |
| CAR | CAQ | CAM | H8 | 0.5° | 0.1° |
| CAQ | CAR | H10 | H11 | 120.4° | 120.0° |
| CAQ | CAR | NAV | H12 | 151.5° | 0.0° |
| CAQ | OAP | CAO | CAN | 1.9° | 0.1° |
| OAP | CAQ | CAM | CAN | 0.9° | 0.1° |
| OAP | CAQ | CAM | H8 | 179.2° | 179.9° |
| CAQ | OAP | CAO | H9 | 178.1° | 179.8° |
| OAP | CAQ | CAR | H10 | 66.6° | 30.0° |
| OAP | CAQ | CAR | H11 | 173.1° | 150.0° |
| CAO | OAP | CAQ | CAM | 1.8° | 0.0° |
| OAP | CAO | CAN | H9 | 180.0° | 179.9° |
| OAP | CAO | CAN | CAM | 1.4° | 0.2° |
| OAP | CAO | CAN | CAH | 179.4° | 180.0° |
| CAQ | CAM | CAN | CAO | 0.3° | 0.2° |
| CAQ | CAM | CAN | H8 | 180.0° | 180.0° |
| CAQ | CAM | CAN | CAH | 179.6° | 180.0° |
| CAM | CAQ | CAR | H10 | 113.1° | 150.0° |
| CAM | CAQ | CAR | H11 | 7.2° | 30.0° |
| CAO | CAN | CAM | CAH | 179.3° | 179.8° |
| CAO | CAN | CAH | CAI | 119.9° | 90.3° |
| CAO | CAN | CAH | H6 | 120.0° | 149.7° |
| CAO | CAN | CAH | H7 | 0.2° | 29.7° |
| CAO | CAN | CAM | H8 | 179.7° | 179.8° |
| CAM | CAN | CAH | CAI | 60.9° | 90.0° |
| CAM | CAN | CAH | H6 | 59.2° | 30.1° |
| CAM | CAN | CAH | H7 | 179.0° | 150.0° |
| CAM | CAN | CAO | H9 | 178.6° | 179.7° |
| CAN | CAH | CAI | H6 | 120.1° | 120.0° |
| CAN | CAH | CAI | H7 | 120.1° | 119.9° |
| CAN | CAH | CAI | CAG | 120.6° | 175.0° |
| CAN | CAH | CAI | CAL | 171.3° | 116.4° |
| CAN | CAH | CAI | H5 | 31.2° | 29.3° |
| CAN | CAH | H6 | H7 | 119.7° | 119.9° |
| CAH | CAN | CAM | H8 | 0.4° | 0.0° |
| CAH | CAN | CAO | H9 | 0.7° | 0.1° |
| CAH | CAI | CAG | CAL | 100.0° | 107.5° |
| CAH | CAI | CAG | H5 | 151.5° | 145.0° |
| CAH | CAI | CAL | H5 | 139.5° | 145.0° |
| CAH | CAI | CAG | H1 | 150.7° | 0.0° |
| CAH | CAI | CAG | H2 | 9.3° | 145.1° |
| CAH | CAI | CAL | H3 | 2.8° | 145.0° |
| CAH | CAI | CAL | H4 | 138.6° | 0.0° |
| CAI | CAH | H6 | H7 | 119.7° | 120.0° |
| CAG | CAI | CAL | H5 | 108.4° | 107.5° |
| CAI | CAG | CAL | H1 | 109.3° | 107.5° |
| CAI | CAG | CAL | H2 | 109.3° | 107.5° |
| CAI | CAG | H1 | H2 | 145.1° | 145.8° |
| CAG | CAI | CAL | H3 | 109.3° | 107.5° |
| CAG | CAI | CAL | H4 | 109.3° | 107.5° |
| CAG | CAI | CAH | H6 | 0.5° | 65.0° |
| CAG | CAI | CAH | H7 | 119.2° | 55.0° |
| CAI | CAL | H3 | H4 | 145.1° | 145.7° |
| CAL | CAI | CAH | H6 | 68.5° | 3.6° |
| CAL | CAI | CAH | H7 | 51.2° | 123.7° |
| CAL | CAG | H1 | H2 | 145.1° | 145.6° |
| CAG | CAL | H3 | H4 | 145.0° | 145.7° |
| H1 | CAG | CAL | H3 | 141.4° | 145.0° |
| H1 | CAG | CAL | H4 | 0.1° | 0.1° |
| H1 | CAG | CAI | H5 | 0.8° | 145.1° |
| H2 | CAG | CAL | H3 | 0.1° | 0.1° |
| H2 | CAG | CAL | H4 | 141.4° | 145.0° |
| H2 | CAG | CAI | H5 | 142.2° | 0.0° |
| H3 | CAL | CAI | H5 | 142.3° | 0.0° |
| H4 | CAL | CAI | H5 | 0.9° | 145.0° |
| H5 | CAI | CAH | H6 | 151.3° | 149.3° |
| H5 | CAI | CAH | H7 | 88.9° | 90.7° |
| H10 | CAR | NAV | H12 | 88.6° | 120.0° |
| H11 | CAR | NAV | H12 | 31.7° | 120.0° |
| H13 | CAD | CAF | H14 | 0.9° | 0.0° |
| H18 | CAS | CAJ | H19 | 1.0° | 0.0° |
| H19 | CAJ | CAK | H20 | 1.0° | 0.0° |
| H20 | CAK | CAT | H21 | 0.3° | 0.0° |
| H21 | CAT | CAU | H22 | 0.3° | 0.1° |
