# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 06:24:41 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-{[(R)-(2,4-dimethylphenyl)(methoxy)phosphoryl]amino}-1H-pyrazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[P@@](=O)(Nc1nn(cc1C(O)=O)c2ccc(cc2)c3cc4nc(C)cc(N)n4n3)c5ccc(C)cc5C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 55W  55W  '1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-{[(R)-(2,4-dimethylphenyl)(methoxy)phosphoryl]amino}-1H-pyrazole-4-carboxylic acid'  ligand  64  38  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_55W
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 55W  C1   C  CR16  0  -0.278   -2.7743   0.3492  -0.1151
 55W  C2   C  CR6   0   0.046   -3.7648  -0.6078   0.1071
 55W  C3   C  CR16  0  -0.285   -1.4336   0.0119  -0.0933
 55W  C4   C  CR16  0  -0.322   -3.3666  -1.9193   0.3606
 55W  C5   C  CR6   0   0.380   -1.0577  -1.3034   0.1591
 55W  C6   C  CR16  0  -0.297   -2.0289  -2.2692   0.3956
 55W  C8   C  CR15  0   0.105    0.8503  -2.8630   0.0600
 55W  O14  O  O     0  -0.459    4.4521  -3.4181   0.0867
 55W  C15  C  CR5   0   0.357   -5.1830  -0.2464   0.0768
 55W  C16  C  CR15  0  -0.642   -6.2850  -1.0728   0.3461
 55W  C17  C  CR56  0   0.580   -7.3961  -0.2600   0.1787
 55W  C21  C  CR6   0   0.240   -9.5033   0.5506   0.0542
 55W  C23  C  CR6   0   0.658   -7.6750   2.0482  -0.4227
 55W  O28  O  O2    0  -0.586    3.1115   1.4677  -0.9719
 55W  O29  O  O     0  -0.694    3.1850   1.7296   1.6024
 55W  C30  C  CH3   0  -0.416    2.8524   2.8492  -1.2163
 55W  C31  C  CR6   0   0.116    8.3068   1.8030   0.2577
 55W  C32  C  CR16  0  -0.292    7.5066   2.2833   1.2907
 55W  C33  C  CR16  0  -0.334    7.7032   1.0574  -0.7497
 55W  C34  C  CR16  0  -0.262    6.1501   2.0175   1.3022
 55W  C35  C  CR6   0   0.139    6.3405   0.7703  -0.7644
 55W  C36  C  CR6   0  -0.342    5.5524   1.2632   0.2896
 55W  C38  C  CH3   0  -0.723    9.7816   2.0702   0.2425
 55W  P27  P  P     0   1.389    3.7741   1.0356   0.4283
 55W  C10  C  CR5   0   0.594    2.3885  -1.2931   0.2660
 55W  C9   C  CR5   0  -0.367    2.2182  -2.6958   0.1166
 55W  O13  O  OH1   0  -0.594    2.8079  -4.9204  -0.1354
 55W  N11  N  N     0  -0.315    1.2349  -0.6754   0.3042
 55W  N7   N  NR5   0  -0.415    0.3067  -1.6468   0.1752
 55W  N19  N  N     0  -0.365   -5.5481   0.9927  -0.2361
 55W  N18  N  N     0  -0.418   -6.8819   0.9726  -0.1721
 55W  N24  N  NH2   0  -0.838   -7.0814   3.1916  -0.7484
 55W  C22  C  CR16  0  -0.463   -9.0366   1.8248  -0.3036
 55W  C25  C  CH3   0  -0.731  -10.9789   0.3132   0.1452
 55W  N20  N  N     0  -0.496   -8.7104  -0.4774   0.2959
 55W  H1   H  HCR6  0   0.262   -3.0520   1.3755  -0.3134
 55W  H2   H  HCR6  0   0.283   -0.6825   0.7676  -0.2721
 55W  H3   H  HCR6  0   0.261   -4.1039  -2.6898   0.5428
 55W  H4   H  HCR6  0   0.284   -1.7610  -3.2918   0.6232
 55W  H5   H  HCR5  0   0.323    0.2606  -3.7548  -0.0728
 55W  H6   H  HCR5  0   0.268   -6.2934  -2.1125   0.6267
 55W  H7   H  HCH3  0   0.238    2.0906   3.2363  -0.5402
 55W  H8   H  HCH3  0   0.229    3.7565   3.4542  -1.1197
 55W  H9   H  HCH3  0   0.252    2.4919   2.9272  -2.2389
 55W  H10  H  HCR6  0   0.254    7.9448   2.8696   2.0892
 55W  H11  H  HCR6  0   0.249    8.3163   0.6826  -1.5620
 55W  H12  H  HCR6  0   0.266    5.5462   2.4036   2.1126
 55W  H13  H  HCH3  0   0.247    5.6273  -1.0990  -1.5690
 55W  H14  H  HCH3  0   0.258    4.8684   0.3072  -2.2918
 55W  H15  H  HCH3  0   0.256    6.5260  -0.1146  -2.7045
 55W  H16  H  HCH3  0   0.255   10.2870   1.4801   1.0093
 55W  H17  H  HCH3  0   0.247   10.2269   1.8164  -0.7181
 55W  H18  H  HCH3  0   0.250    9.9957   3.1180   0.4532
 55W  H19  H  HNH1  0   0.427    4.3966  -1.2201   0.4600
 55W  H20  H  HOH1  0   0.490    3.5436  -5.5481  -0.1970
 55W  H21  H  HNH2  0   0.422   -7.6280   4.0085  -0.9568
 55W  H22  H  HNH2  0   0.421   -6.0792   3.2546  -0.8094
 55W  H23  H  HCR6  0   0.279   -9.7261   2.6367  -0.4850
 55W  H24  H  HCH3  0   0.259  -11.3746   0.0333  -0.8335
 55W  H25  H  HCH3  0   0.252  -11.1995  -0.4979   0.8363
 55W  H26  H  HCH3  0   0.248  -11.5105   1.2077   0.4660
 55W  C12  C  C     0   0.501    3.2699  -3.6889   0.0239
 55W  N26  N  NH1   0  -0.897    3.5830  -0.6285   0.3626
 55W  C37  C  CH3   0  -0.757    5.8054  -0.0712  -1.8899

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 55W  O14  C12  double    1.214  0.020  1.214
 55W  O13  C12  single    1.325  0.020  1.325
 55W  C12  C9   single    1.449  0.020  1.449
 55W  C9   C8   aromatic  1.379  0.020  1.379
 55W  C9   C10  aromatic  1.421  0.020  1.421
 55W  C37  C35  single    1.504  0.020  1.504
 55W  C8   N7   aromatic  1.337  0.020  1.337
 55W  C10  N26  single    1.370  0.020  1.370
 55W  C10  N11  aromatic  1.309  0.020  1.309
 55W  N26  P27  single    1.676  0.020  1.676
 55W  C35  C33  aromatic  1.393  0.020  1.393
 55W  C35  C36  aromatic  1.405  0.020  1.405
 55W  O28  P27  single    1.608  0.020  1.608
 55W  O28  C30  single    1.427  0.020  1.427
 55W  N7   N11  aromatic  1.350  0.020  1.350
 55W  N7   C5   single    1.407  0.020  1.407
 55W  C33  C31  aromatic  1.391  0.020  1.391
 55W  P27  C36  single    1.798  0.020  1.798
 55W  P27  O29  double    1.486  0.020  1.486
 55W  C3   C5   aromatic  1.391  0.020  1.391
 55W  C3   C1   aromatic  1.383  0.020  1.383
 55W  C36  C34  aromatic  1.397  0.020  1.397
 55W  C5   C6   aromatic  1.390  0.020  1.390
 55W  C31  C38  single    1.499  0.020  1.499
 55W  C31  C32  aromatic  1.392  0.020  1.392
 55W  C1   C2   aromatic  1.395  0.020  1.395
 55W  C34  C32  aromatic  1.382  0.020  1.382
 55W  C6   C4   aromatic  1.383  0.020  1.383
 55W  C2   C4   aromatic  1.394  0.020  1.394
 55W  C2   C15  single    1.464  0.020  1.464
 55W  C15  C16  aromatic  1.403  0.020  1.403
 55W  C15  N19  aromatic  1.329  0.020  1.329
 55W  C16  C17  aromatic  1.387  0.020  1.387
 55W  N19  N18  aromatic  1.336  0.020  1.336
 55W  C17  N18  aromatic  1.381  0.020  1.381
 55W  C17  N20  aromatic  1.337  0.020  1.337
 55W  N18  C23  aromatic  1.360  0.020  1.360
 55W  N20  C21  aromatic  1.320  0.020  1.320
 55W  C23  N24  single    1.329  0.020  1.329
 55W  C23  C22  aromatic  1.385  0.020  1.385
 55W  C21  C22  aromatic  1.403  0.020  1.403
 55W  C21  C25  single    1.497  0.020  1.497
 55W  C1   H1   single    0.930  0.020  1.080
 55W  C3   H2   single    0.930  0.020  1.080
 55W  C4   H3   single    0.930  0.020  1.080
 55W  C6   H4   single    0.930  0.020  1.080
 55W  C8   H5   single    0.930  0.020  1.080
 55W  C16  H6   single    0.930  0.020  1.080
 55W  C30  H7   single    0.970  0.020  1.090
 55W  C30  H8   single    0.970  0.020  1.090
 55W  C30  H9   single    0.970  0.020  1.090
 55W  C32  H10  single    0.930  0.020  1.080
 55W  C33  H11  single    0.930  0.020  1.080
 55W  C34  H12  single    0.930  0.020  1.080
 55W  C37  H13  single    0.970  0.020  1.090
 55W  C37  H14  single    0.970  0.020  1.090
 55W  C37  H15  single    0.970  0.020  1.090
 55W  C38  H16  single    0.970  0.020  1.090
 55W  C38  H17  single    0.970  0.020  1.090
 55W  C38  H18  single    0.970  0.020  1.090
 55W  N26  H19  single    0.860  0.020  1.020
 55W  O13  H20  single    0.850  0.020  0.980
 55W  N24  H21  single    0.860  0.020  1.020
 55W  N24  H22  single    0.860  0.020  1.020
 55W  C22  H23  single    0.930  0.020  1.080
 55W  C25  H24  single    0.970  0.020  1.090
 55W  C25  H25  single    0.970  0.020  1.090
 55W  C25  H26  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 55W  H1   C1   C3   118.91  3.000
 55W  H1   C1   C2   119.86  3.000
 55W  C3   C1   C2   121.23  3.000
 55W  C15  C2   C4   120.85  3.000
 55W  C15  C2   C1   121.01  3.000
 55W  C4   C2   C1   118.14  3.000
 55W  H2   C3   C5   120.23  3.000
 55W  H2   C3   C1   120.05  3.000
 55W  C5   C3   C1   119.71  3.000
 55W  H3   C4   C6   118.34  3.000
 55W  H3   C4   C2   120.40  3.000
 55W  C6   C4   C2   121.26  3.000
 55W  N7   C5   C6   120.40  3.000
 55W  C6   C5   C3   119.93  3.000
 55W  N7   C5   C3   119.67  3.000
 55W  H4   C6   C5   121.32  3.000
 55W  H4   C6   C4   118.96  3.000
 55W  C5   C6   C4   119.72  3.000
 55W  H5   C8   N7   122.76  3.000
 55W  H5   C8   C9   130.41  3.000
 55W  N7   C8   C9   106.82  3.000
 55W  N19  C15  C16  112.24  3.000
 55W  N19  C15  C2   120.07  3.000
 55W  C16  C15  C2   127.69  3.000
 55W  H6   C16  C17  126.23  3.000
 55W  H6   C16  C15  128.65  3.000
 55W  C17  C16  C15  105.12  3.000
 55W  N20  C17  N18  122.23  3.000
 55W  N20  C17  C16  132.97  3.000
 55W  N18  C17  C16  104.80  3.000
 55W  N20  C21  C25  117.20  3.000
 55W  C25  C21  C22  119.15  3.000
 55W  N20  C21  C22  123.63  3.000
 55W  C22  C23  N24  126.80  3.000
 55W  C22  C23  N18  115.47  3.000
 55W  N24  C23  N18  117.73  3.000
 55W  P27  O28  C30  118.96  3.000
 55W  H9   C30  H8   108.54  3.000
 55W  H9   C30  H7   109.05  3.000
 55W  H8   C30  H7   109.10  3.000
 55W  H9   C30  O28  106.91  3.000
 55W  H8   C30  O28  111.77  3.000
 55W  H7   C30  O28  111.38  3.000
 55W  C38  C31  C33  121.01  3.000
 55W  C38  C31  C32  120.77  3.000
 55W  C33  C31  C32  118.22  3.000
 55W  H10  C32  C34  119.66  3.000
 55W  H10  C32  C31  120.08  3.000
 55W  C34  C32  C31  120.26  3.000
 55W  H11  C33  C35  118.30  3.000
 55W  H11  C33  C31  118.84  3.000
 55W  C35  C33  C31  122.86  3.000
 55W  H12  C34  C36  119.79  3.000
 55W  H12  C34  C32  119.03  3.000
 55W  C36  C34  C32  121.18  3.000
 55W  C37  C35  C36  123.92  3.000
 55W  C36  C35  C33  117.94  3.000
 55W  C37  C35  C33  118.12  3.000
 55W  P27  C36  C35  124.61  3.000
 55W  P27  C36  C34  115.82  3.000
 55W  C35  C36  C34  119.54  3.000
 55W  H18  C38  H17  108.31  3.000
 55W  H18  C38  H16  107.03  3.000
 55W  H17  C38  H16  107.72  3.000
 55W  H18  C38  C31  111.27  3.000
 55W  H17  C38  C31  111.70  3.000
 55W  H16  C38  C31  110.61  3.000
 55W  N26  P27  C36  103.61  3.000
 55W  C36  P27  O29  113.20  3.000
 55W  N26  P27  O29  116.71  3.000
 55W  O29  P27  O28  113.53  3.000
 55W  C36  P27  O28  107.84  3.000
 55W  N26  P27  O28  100.70  3.000
 55W  N11  C10  C9   111.30  3.000
 55W  N11  C10  N26  122.50  3.000
 55W  C9   C10  N26  126.20  3.000
 55W  C10  C9   C12  126.60  3.000
 55W  C10  C9   C8   104.05  3.000
 55W  C12  C9   C8   129.34  3.000
 55W  H20  O13  C12  110.19  3.000
 55W  N7   N11  C10  105.29  3.000
 55W  N11  N7   C8   112.53  3.000
 55W  N11  N7   C5   119.49  3.000
 55W  C8   N7   C5   127.97  3.000
 55W  N18  N19  C15  104.41  3.000
 55W  N19  N18  C23  124.18  3.000
 55W  C23  N18  C17  122.39  3.000
 55W  N19  N18  C17  113.43  3.000
 55W  H22  N24  H21  118.58  3.000
 55W  H22  N24  C23  120.92  3.000
 55W  H21  N24  C23  120.50  3.000
 55W  H23  C22  C23  119.46  3.000
 55W  H23  C22  C21  120.85  3.000
 55W  C23  C22  C21  119.69  3.000
 55W  H26  C25  H25  109.03  3.000
 55W  H26  C25  H24  107.32  3.000
 55W  H25  C25  H24  107.73  3.000
 55W  H26  C25  C21  111.64  3.000
 55W  H25  C25  C21  110.89  3.000
 55W  H24  C25  C21  110.08  3.000
 55W  C21  N20  C17  116.58  3.000
 55W  O13  C12  C9   113.05  3.000
 55W  C9   C12  O14  123.38  3.000
 55W  O13  C12  O14  123.57  3.000
 55W  H19  N26  C10  115.12  3.000
 55W  H19  N26  P27  119.05  3.000
 55W  C10  N26  P27  125.70  3.000
 55W  H15  C37  H14  107.92  3.000
 55W  H15  C37  H13  106.89  3.000
 55W  H14  C37  H13  107.21  3.000
 55W  H15  C37  C35  110.29  3.000
 55W  H14  C37  C35  112.86  3.000
 55W  H13  C37  C35  111.41  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 55W  CONST_01  N7   C5   C3   C1    180.00   0.0  0
 55W  CONST_02  C6   C5   C3   C1      0.00   0.0  0
 55W  CONST_03  C6   C4   C2   C1      0.00   0.0  0
 55W  CONST_04  C16  C15  C2   C1    180.00   0.0  0
 55W  CONST_05  N19  C15  C2   C1      0.00   0.0  0
 55W  CONST_06  C5   C3   C1   C2      0.00   0.0  0
 55W  CONST_07  C5   C6   C4   C2      0.00   0.0  0
 55W  CONST_08  C17  C16  C15  C2    180.00   0.0  0
 55W  CONST_09  N18  N19  C15  C2    180.00   0.0  0
 55W  CONST_12  C4   C6   C5   C3      0.00   0.0  0
 55W  CONST_13  C4   C2   C1   C3      0.00   0.0  0
 55W  CONST_14  C15  C2   C1   C3    180.00   0.0  0
 55W  CONST_15  N7   C5   C6   C4    180.00   0.0  0
 55W  CONST_16  C16  C15  C2   C4      0.00   0.0  0
 55W  CONST_17  N19  C15  C2   C4    180.00   0.0  0
 55W  CONST_18  C9   C8   N7   C5    180.00   0.0  0
 55W  CONST_19  C10  N11  N7   C5    180.00   0.0  0
 55W  CONST_22  C15  C2   C4   C6    180.00   0.0  0
 55W  CONST_23  N11  C10  C9   C8      0.00   0.0  0
 55W  CONST_24  C10  N11  N7   C8      0.00   0.0  0
 55W  CONST_25  N18  C17  C16  C15     0.00   0.0  0
 55W  CONST_26  N20  C17  C16  C15   180.00   0.0  0
 55W  CONST_27  C17  N18  N19  C15     0.00   0.0  0
 55W  CONST_28  C23  N18  N19  C15   180.00   0.0  0
 55W  CONST_29  N18  N19  C15  C16     0.00   0.0  0
 55W  CONST_30  N19  N18  C17  C16     0.00   0.0  0
 55W  CONST_31  C23  N18  C17  C16   180.00   0.0  0
 55W  CONST_32  C21  N20  C17  C16   180.00   0.0  0
 55W  CONST_33  N19  C15  C16  C17     0.00   0.0  0
 55W  CONST_34  C22  C23  N18  C17     0.00   0.0  0
 55W  CONST_35  C22  C21  N20  C17     0.00   0.0  0
 55W  CONST_36  N18  C17  N20  C21     0.00   0.0  0
 55W  CONST_37  N18  C23  C22  C21     0.00   0.0  0
 55W  CONST_38  N20  C17  N18  C23     0.00   0.0  0
 55W  CONST_39  N20  C21  C22  C23     0.00   0.0  0
 55W  CONST_40  C36  C35  C33  C31     0.00   0.0  0
 55W  CONST_41  C36  C34  C32  C31     0.00   0.0  0
 55W  CONST_42  C35  C33  C31  C32     0.00   0.0  0
 55W  CONST_43  C35  C36  C34  C32     0.00   0.0  0
 55W  CONST_44  C34  C36  C35  C33     0.00   0.0  0
 55W  CONST_45  C34  C32  C31  C33     0.00   0.0  0
 55W  CONST_46  N7   C8   C9   C10     0.00   0.0  0
 55W  CONST_47  N11  N7   C8   C9      0.00   0.0  0
 55W  CONST_48  N7   N11  C10  C9      0.00   0.0  0
 55W  CONST_49  N20  C17  N18  N19   180.00   0.0  0
 55W  CONST_50  C22  C23  N18  N19   180.00   0.0  0
 55W  CONST_51  N26  C10  C9   C8    180.00   0.0  0
 55W  CONST_52  N7   C8   C9   C12   180.00   0.0  0
 55W  CONST_53  N11  C10  C9   C12   180.00   0.0  0
 55W  CONST_54  N24  C23  N18  C17   180.00   0.0  0
 55W  CONST_55  C25  C21  N20  C17   180.00   0.0  0
 55W  CONST_56  N24  C23  C22  C21   180.00   0.0  0
 55W  CONST_57  C25  C21  C22  C23   180.00   0.0  0
 55W  CONST_58  C37  C35  C33  C31   180.00   0.0  0
 55W  CONST_59  P27  C36  C34  C32   180.00   0.0  0
 55W  CONST_60  P27  C36  C35  C33   180.00   0.0  0
 55W  CONST_61  C37  C35  C36  C34   180.00   0.0  0
 55W  CONST_62  C38  C31  C32  C34   180.00   0.0  0
 55W  CONST_63  C38  C31  C33  C35   180.00   0.0  0
 55W  CONST_64  N7   N11  C10  N26   180.00   0.0  0
 55W  CONST_65  N24  C23  N18  N19     0.00   0.0  0
 55W  CONST_66  H3   C4   C2   C1    180.00   0.0  0
 55W  CONST_67  H2   C3   C1   C2    180.00   0.0  0
 55W  CONST_68  H4   C6   C4   C2    180.00   0.0  0
 55W  CONST_69  H6   C16  C15  C2      0.00   0.0  0
 55W  CONST_70  H1   C1   C2   C4    180.00   0.0  0
 55W  CONST_71  H5   C8   N7   C5      0.00   0.0  0
 55W  CONST_72  H12  C34  C32  C31   180.00   0.0  0
 55W  CONST_73  H11  C33  C31  C32   180.00   0.0  0
 55W  CONST_74  H10  C32  C31  C33   180.00   0.0  0
 55W  CONST_75  H23  C22  C23  N18   180.00   0.0  0
 55W  CONST_76  C9   C10  N26  P27   180.00   0.0  0
 55W  CONST_77  N11  C10  N26  P27     0.00   0.0  0
 55W  CONST_78  H19  N26  C10  C9      0.00   0.0  0
 55W  CONST_79  H21  N24  C23  N18   180.00   0.0  0
 55W  CONST_80  H22  N24  C23  N18     0.00   0.0  0
 55W  CONST_81  H20  O13  C12  C9    180.00   0.0  0
 55W  Var_01    O14  C12  C9   C8    179.92  30.0  2
 55W  Var_02    C35  C36  P27  O28   -50.18  30.0  2
 55W  Var_03    C10  N26  P27  C36  -171.53  30.0  2
 55W  Var_04    H16  C38  C31  C32    71.99  30.0  2
 55W  Var_05    H13  C37  C35  C33   102.56  30.0  2
 55W  Var_06    H24  C25  C21  C22    87.03  30.0  2
 55W  Var_07    C36  P27  O28  C30   -82.79  30.0  3
 55W  Var_08    H7   C30  O28  P27   -65.85  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 55W  chir_01  P27  O28  C36  O29  both

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 55W  plan-1  C5   0.020
 55W  plan-1  C8   0.020
 55W  plan-1  C10  0.020
 55W  plan-1  C9   0.020
 55W  plan-1  N11  0.020
 55W  plan-1  N7   0.020
 55W  plan-1  H5   0.020
 55W  plan-1  C12  0.020
 55W  plan-1  N26  0.020
 55W  plan-2  O14  0.020
 55W  plan-2  C9   0.020
 55W  plan-2  O13  0.020
 55W  plan-2  H20  0.020
 55W  plan-2  C12  0.020
 55W  plan-3  C1   0.020
 55W  plan-3  C2   0.020
 55W  plan-3  C3   0.020
 55W  plan-3  C4   0.020
 55W  plan-3  C5   0.020
 55W  plan-3  C6   0.020
 55W  plan-3  C15  0.020
 55W  plan-3  N7   0.020
 55W  plan-3  H1   0.020
 55W  plan-3  H2   0.020
 55W  plan-3  H3   0.020
 55W  plan-3  H4   0.020
 55W  plan-4  C31  0.020
 55W  plan-4  C32  0.020
 55W  plan-4  C33  0.020
 55W  plan-4  C34  0.020
 55W  plan-4  C35  0.020
 55W  plan-4  C36  0.020
 55W  plan-4  C38  0.020
 55W  plan-4  P27  0.020
 55W  plan-4  H10  0.020
 55W  plan-4  H11  0.020
 55W  plan-4  H12  0.020
 55W  plan-4  C37  0.020
 55W  plan-5  C2   0.020
 55W  plan-5  C15  0.020
 55W  plan-5  C16  0.020
 55W  plan-5  C17  0.020
 55W  plan-5  C21  0.020
 55W  plan-5  C23  0.020
 55W  plan-5  N19  0.020
 55W  plan-5  N18  0.020
 55W  plan-5  N24  0.020
 55W  plan-5  C22  0.020
 55W  plan-5  C25  0.020
 55W  plan-5  N20  0.020
 55W  plan-5  H6   0.020
 55W  plan-5  H23  0.020
 55W  plan-6  C23  0.020
 55W  plan-6  N24  0.020
 55W  plan-6  H21  0.020
 55W  plan-6  H22  0.020
 55W  plan-7  P27  0.020
 55W  plan-7  C10  0.020
 55W  plan-7  H19  0.020
 55W  plan-7  N26  0.020

