V4E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C02 | C03 | doub | 1.34Å | 1.44Å | Aromatic |
| C02 | N21 | sing | 1.32Å | 1.59Å | Aromatic |
| C03 | C04 | sing | 1.51Å | 1.53Å | |
| C03 | S19 | sing | 1.76Å | 1.52Å | Aromatic |
| C04 | C05 | sing | 1.53Å | 1.51Å | |
| C05 | O06 | sing | 1.43Å | 1.40Å | |
| O06 | P07 | sing | 1.61Å | 1.58Å | |
| P07 | O08 | doub | 1.48Å | 1.47Å | |
| P07 | O09 | sing | 1.61Å | 1.48Å | |
| P07 | O10 | sing | 1.61Å | 1.60Å | |
| O10 | P11 | sing | 1.61Å | 1.59Å | |
| P11 | O12 | sing | 1.61Å | 1.48Å | |
| P11 | O13 | doub | 1.48Å | 1.47Å | |
| P11 | O14 | sing | 1.61Å | 1.59Å | |
| O14 | P15 | sing | 1.61Å | 1.58Å | |
| P15 | O16 | doub | 1.48Å | 1.47Å | |
| P15 | O17 | sing | 1.61Å | 1.57Å | |
| P15 | O18 | sing | 1.61Å | 1.48Å | |
| S19 | C20 | sing | 1.71Å | 1.55Å | Aromatic |
| C20 | N21 | doub | 1.29Å | 1.43Å | Aromatic |
| N21 | C22 | sing | 1.46Å | 1.46Å | |
| C22 | C23 | sing | 1.51Å | 1.56Å | |
| C23 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | N25 | sing | 1.39Å | 1.43Å | |
| C24 | N26 | doub | 1.33Å | 1.36Å | Aromatic |
| N26 | C27 | sing | 1.32Å | 1.37Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.53Å | |
| C27 | N29 | doub | 1.32Å | 1.37Å | Aromatic |
| N29 | C30 | sing | 1.33Å | 1.37Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| O09 | H09 | sing | 0.97Å | 0.95Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| N25 | H251 | sing | 0.97Å | 1.00Å | |
| N25 | H252 | sing | 0.97Å | 1.00Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 125.0° | 122.7° |
| C01 | C02 | N21 | 126.7° | 122.7° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C03 | C02 | N21 | 108.3° | 114.6° |
| C02 | C03 | C04 | 126.8° | 126.1° |
| C02 | C03 | S19 | 108.0° | 107.9° |
| C02 | N21 | C20 | 107.9° | 117.1° |
| C02 | N21 | C22 | 125.6° | 121.5° |
| C04 | C03 | S19 | 125.2° | 126.1° |
| C03 | C04 | C05 | 111.2° | 109.5° |
| C03 | C04 | H041 | 109.0° | 109.4° |
| C03 | C04 | H042 | 109.0° | 109.5° |
| C03 | S19 | C20 | 107.7° | 90.3° |
| C04 | C05 | O06 | 107.8° | 109.5° |
| C05 | C04 | H041 | 109.0° | 109.4° |
| C05 | C04 | H042 | 109.0° | 109.5° |
| C04 | C05 | H051 | 109.9° | 109.4° |
| C04 | C05 | H052 | 109.9° | 109.5° |
| C05 | O06 | P07 | 115.9° | 123.0° |
| O06 | C05 | H051 | 109.9° | 109.5° |
| O06 | C05 | H052 | 109.9° | 109.5° |
| O06 | P07 | O08 | 112.3° | 109.4° |
| O06 | P07 | O09 | 107.1° | 109.4° |
| O06 | P07 | O10 | 112.6° | 109.5° |
| O08 | P07 | O09 | 102.5° | 109.5° |
| O08 | P07 | O10 | 108.5° | 109.5° |
| O09 | P07 | O10 | 113.4° | 109.5° |
| P07 | O09 | H09 | 109.5° | 114.0° |
| P07 | O10 | P11 | 123.0° | 134.0° |
| O10 | P11 | O12 | 109.5° | 109.5° |
| O10 | P11 | O13 | 111.5° | 109.5° |
| O10 | P11 | O14 | 114.2° | 109.5° |
| O12 | P11 | O13 | 105.4° | 109.5° |
| O12 | P11 | O14 | 103.9° | 109.5° |
| P11 | O12 | H12 | 109.5° | 114.0° |
| O13 | P11 | O14 | 111.7° | 109.5° |
| P11 | O14 | P15 | 130.5° | 134.0° |
| O14 | P15 | O16 | 110.8° | 109.5° |
| O14 | P15 | O17 | 111.8° | 109.5° |
| O14 | P15 | O18 | 109.5° | 109.4° |
| O16 | P15 | O17 | 109.7° | 109.5° |
| O16 | P15 | O18 | 103.2° | 109.5° |
| O17 | P15 | O18 | 111.6° | 109.5° |
| P15 | O17 | H17 | 109.5° | 114.0° |
| P15 | O18 | H18 | 109.5° | 114.0° |
| S19 | C20 | N21 | 108.2° | 110.2° |
| S19 | C20 | H20 | 125.9° | 124.9° |
| C20 | N21 | C22 | 126.5° | 121.4° |
| N21 | C20 | H20 | 125.9° | 124.9° |
| N21 | C22 | C23 | 113.4° | 109.5° |
| N21 | C22 | H221 | 108.5° | 109.5° |
| N21 | C22 | H222 | 108.5° | 109.5° |
| C22 | C23 | C24 | 122.7° | 120.9° |
| C22 | C23 | C30 | 118.4° | 120.8° |
| C23 | C22 | H221 | 108.5° | 109.4° |
| C23 | C22 | H222 | 108.5° | 109.5° |
| C24 | C23 | C30 | 118.9° | 118.3° |
| C23 | C24 | N25 | 123.1° | 120.5° |
| C23 | C24 | N26 | 119.6° | 119.0° |
| C23 | C30 | N29 | 119.9° | 119.2° |
| C23 | C30 | H30 | 120.0° | 120.4° |
| N25 | C24 | N26 | 117.2° | 120.5° |
| C24 | N25 | H251 | 109.5° | 120.0° |
| C24 | N25 | H252 | 109.5° | 120.0° |
| C24 | N26 | C27 | 121.4° | 120.6° |
| N26 | C27 | C28 | 119.6° | 119.1° |
| N26 | C27 | N29 | 119.4° | 121.8° |
| C28 | C27 | N29 | 120.9° | 119.1° |
| C27 | C28 | H281 | 109.5° | 109.4° |
| C27 | C28 | H282 | 109.4° | 109.5° |
| C27 | C28 | H283 | 109.5° | 109.5° |
| C27 | N29 | C30 | 120.7° | 121.0° |
| N29 | C30 | H30 | 120.1° | 120.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H041 | C04 | H042 | 109.5° | 109.4° |
| H051 | C05 | H052 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.4° | 109.4° |
| H251 | N25 | H252 | 109.4° | 120.0° |
| H281 | C28 | H282 | 109.5° | 109.4° |
| H281 | C28 | H283 | 109.5° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N21 | 179.5° | 179.7° |
| C01 | C02 | C03 | C04 | 0.9° | 0.0° |
| C01 | C02 | C03 | S19 | 179.6° | 180.0° |
| C01 | C02 | N21 | C20 | 180.0° | 179.8° |
| C01 | C02 | N21 | C22 | 0.7° | 0.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C03 | C04 | S19 | 179.5° | 179.9° |
| C02 | C03 | C04 | C05 | 70.6° | 90.0° |
| C02 | C03 | S19 | C20 | 0.4° | 0.0° |
| C03 | C02 | N21 | C20 | 0.6° | 0.5° |
| C03 | C02 | N21 | C22 | 179.8° | 179.7° |
| C03 | C02 | C01 | H011 | 89.7° | 90.0° |
| C03 | C02 | C01 | H012 | 150.3° | 149.9° |
| C03 | C02 | C01 | H013 | 30.3° | 30.0° |
| C02 | C03 | C04 | H041 | 49.7° | 150.0° |
| C02 | C03 | C04 | H042 | 169.2° | 30.1° |
| N21 | C02 | C03 | C04 | 179.7° | 179.7° |
| N21 | C02 | C03 | S19 | 0.1° | 0.3° |
| C02 | N21 | C20 | S19 | 0.8° | 0.5° |
| C02 | N21 | C20 | C22 | 179.2° | 179.8° |
| C02 | N21 | C22 | C23 | 159.5° | 85.0° |
| N21 | C02 | C01 | H011 | 89.7° | 90.3° |
| N21 | C02 | C01 | H012 | 30.3° | 29.8° |
| N21 | C02 | C01 | H013 | 150.3° | 149.7° |
| C02 | N21 | C20 | H20 | 179.2° | 179.8° |
| C02 | N21 | C22 | H221 | 79.9° | 155.0° |
| C02 | N21 | C22 | H222 | 39.0° | 35.0° |
| C03 | C04 | C05 | H041 | 120.3° | 120.0° |
| C03 | C04 | C05 | H042 | 120.3° | 120.1° |
| C03 | C04 | C05 | O06 | 54.8° | 180.0° |
| C04 | C03 | S19 | C20 | 179.2° | 179.9° |
| C03 | C04 | H041 | H042 | 119.2° | 120.0° |
| C03 | C04 | C05 | H051 | 64.9° | 60.0° |
| C03 | C04 | C05 | H052 | 174.6° | 59.9° |
| S19 | C03 | C04 | C05 | 109.9° | 89.9° |
| C03 | S19 | C20 | N21 | 0.7° | 0.3° |
| S19 | C03 | C04 | H041 | 129.8° | 30.1° |
| S19 | C03 | C04 | H042 | 10.3° | 150.0° |
| C03 | S19 | C20 | H20 | 179.3° | 180.0° |
| C04 | C05 | O06 | H051 | 119.7° | 120.0° |
| C04 | C05 | O06 | H052 | 119.7° | 120.0° |
| C04 | C05 | O06 | P07 | 177.1° | 180.0° |
| C05 | C04 | H041 | H042 | 119.2° | 120.0° |
| C04 | C05 | H051 | H052 | 120.8° | 119.9° |
| C05 | O06 | P07 | O08 | 78.8° | 55.0° |
| C05 | O06 | P07 | O09 | 169.4° | 65.0° |
| C05 | O06 | P07 | O10 | 44.0° | 175.0° |
| O06 | C05 | C04 | H041 | 175.1° | 60.0° |
| O06 | C05 | C04 | H042 | 65.4° | 60.0° |
| O06 | C05 | H051 | H052 | 120.8° | 120.0° |
| O06 | P07 | O08 | O09 | 114.6° | 120.0° |
| O06 | P07 | O08 | O10 | 125.2° | 120.0° |
| O06 | P07 | O09 | O10 | 124.9° | 120.0° |
| O06 | P07 | O10 | P11 | 149.6° | 160.0° |
| P07 | O06 | C05 | H051 | 63.1° | 60.0° |
| P07 | O06 | C05 | H052 | 57.4° | 60.0° |
| O06 | P07 | O09 | H09 | 118.4° | 60.0° |
| O08 | P07 | O09 | O10 | 116.7° | 120.0° |
| O08 | P07 | O10 | P11 | 85.4° | 40.0° |
| O08 | P07 | O09 | H09 | 0.0° | 180.0° |
| O09 | P07 | O10 | P11 | 27.8° | 80.0° |
| P07 | O10 | P11 | O12 | 87.3° | 75.0° |
| P07 | O10 | P11 | O13 | 28.9° | 45.0° |
| P07 | O10 | P11 | O14 | 156.7° | 165.0° |
| O10 | P07 | O09 | H09 | 116.7° | 60.0° |
| O10 | P11 | O12 | O13 | 120.1° | 120.0° |
| O10 | P11 | O12 | O14 | 122.4° | 120.0° |
| O10 | P11 | O13 | O14 | 129.1° | 120.0° |
| O10 | P11 | O14 | P15 | 69.4° | 160.0° |
| O10 | P11 | O12 | H12 | 120.1° | 59.9° |
| O12 | P11 | O13 | O14 | 112.2° | 120.0° |
| O12 | P11 | O14 | P15 | 171.3° | 80.0° |
| O13 | P11 | O14 | P15 | 58.2° | 40.0° |
| O13 | P11 | O12 | H12 | 0.0° | 179.9° |
| P11 | O14 | P15 | O16 | 99.2° | 40.0° |
| P11 | O14 | P15 | O17 | 23.4° | 80.0° |
| P11 | O14 | P15 | O18 | 147.6° | 160.0° |
| O14 | P11 | O12 | H12 | 117.5° | 60.0° |
| O14 | P15 | O16 | O17 | 123.8° | 120.0° |
| O14 | P15 | O16 | O18 | 117.1° | 120.0° |
| O14 | P15 | O17 | O18 | 123.0° | 120.0° |
| O14 | P15 | O17 | H17 | 123.3° | 60.0° |
| O14 | P15 | O18 | H18 | 118.0° | 180.0° |
| O16 | P15 | O17 | O18 | 113.7° | 120.0° |
| O16 | P15 | O17 | H17 | 0.0° | 180.0° |
| O16 | P15 | O18 | H18 | 0.0° | 60.0° |
| O17 | P15 | O18 | H18 | 117.7° | 60.0° |
| O18 | P15 | O17 | H17 | 113.7° | 59.9° |
| S19 | C20 | N21 | H20 | 180.0° | 179.7° |
| S19 | C20 | N21 | C22 | 180.0° | 179.8° |
| C20 | N21 | C22 | C23 | 21.4° | 94.7° |
| C20 | N21 | C22 | H221 | 99.2° | 25.2° |
| C20 | N21 | C22 | H222 | 141.9° | 145.2° |
| N21 | C22 | C23 | H221 | 120.6° | 120.0° |
| N21 | C22 | C23 | H222 | 120.6° | 120.0° |
| N21 | C22 | C23 | C24 | 121.4° | 85.0° |
| N21 | C22 | C23 | C30 | 58.7° | 95.3° |
| C22 | N21 | C20 | H20 | 0.0° | 0.0° |
| N21 | C22 | H221 | H222 | 118.2° | 120.0° |
| C22 | C23 | C24 | C30 | 179.9° | 179.7° |
| C22 | C23 | C24 | N25 | 0.2° | 0.0° |
| C22 | C23 | C24 | N26 | 179.8° | 180.0° |
| C22 | C23 | C30 | N29 | 179.7° | 179.7° |
| C23 | C22 | H221 | H222 | 118.2° | 120.0° |
| C22 | C23 | C30 | H30 | 0.3° | 0.0° |
| C23 | C24 | N25 | N26 | 180.0° | 180.0° |
| C23 | C24 | N26 | C27 | 0.1° | 0.0° |
| C24 | C23 | C30 | N29 | 0.4° | 0.6° |
| C24 | C23 | C22 | H221 | 0.8° | 35.0° |
| C24 | C23 | C22 | H222 | 118.1° | 154.9° |
| C24 | C23 | C30 | H30 | 179.6° | 179.7° |
| C23 | C24 | N25 | H251 | 180.0° | 0.0° |
| C23 | C24 | N25 | H252 | 60.0° | 180.0° |
| C30 | C23 | C24 | N25 | 179.8° | 179.7° |
| C30 | C23 | C24 | N26 | 0.2° | 0.3° |
| C23 | C30 | N29 | C27 | 0.2° | 0.6° |
| C23 | C30 | N29 | H30 | 180.0° | 179.8° |
| C30 | C23 | C22 | H221 | 179.3° | 144.7° |
| C30 | C23 | C22 | H222 | 61.9° | 24.7° |
| N25 | C24 | N26 | C27 | 179.9° | 180.0° |
| C24 | N25 | H251 | H252 | 120.0° | 180.0° |
| C24 | N26 | C27 | C28 | 179.9° | 180.0° |
| C24 | N26 | C27 | N29 | 0.3° | 0.0° |
| N26 | C24 | N25 | H251 | 0.0° | 180.0° |
| N26 | C24 | N25 | H252 | 120.0° | 0.0° |
| N26 | C27 | C28 | N29 | 179.8° | 180.0° |
| N26 | C27 | N29 | C30 | 0.1° | 0.3° |
| N26 | C27 | C28 | H281 | 0.0° | 90.0° |
| N26 | C27 | C28 | H282 | 120.0° | 150.1° |
| N26 | C27 | C28 | H283 | 120.0° | 30.0° |
| C28 | C27 | N29 | C30 | 179.9° | 179.8° |
| C27 | C28 | H281 | H282 | 120.0° | 120.0° |
| C27 | C28 | H281 | H283 | 120.0° | 120.0° |
| C27 | C28 | H282 | H283 | 120.0° | 120.1° |
| C27 | N29 | C30 | H30 | 179.8° | 179.7° |
| N29 | C27 | C28 | H281 | 179.8° | 90.0° |
| N29 | C27 | C28 | H282 | 59.8° | 29.9° |
| N29 | C27 | C28 | H283 | 60.2° | 150.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H041 | C04 | C05 | H051 | 55.3° | 180.0° |
| H041 | C04 | C05 | H052 | 65.2° | 60.1° |
| H042 | C04 | C05 | H051 | 174.8° | 60.1° |
| H042 | C04 | C05 | H052 | 54.3° | 180.0° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
