# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 18:05:04 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: (3R)-1-{[1-(5-fluoro-2-{[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]amino}pyrimidin-4-yl)-4-methyl-1H-pyrrol-3-yl]methyl}pyrrolidin-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cn(cc1CN2CC[C@@H](O)C2)c3nc(Nc4cc(C)c(OCCO)c(C)c4)ncc3F
#
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
 X4G  X4G  (3R)-1-{[1-(5-fluoro-2-{[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]amino}pyrimidin-4-yl)-4-methyl-1H-pyrrol-3-yl]methyl}pyrrolidin-3-ol  ligand  63  33  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_X4G
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
 X4G  C4   C  CR6   0   0.448  -1.2067   1.6594  -0.0544
 X4G  C5   C  CR6   0   0.355  -0.7496   2.8401  -0.6483
 X4G  C6   C  CR16  0  -0.115   0.5913   2.9395  -0.9188
 X4G  N1   N  N     0  -0.458   1.4541   1.9701  -0.6478
 X4G  N3   N  N     0  -0.508  -0.3465   0.6965   0.2053
 X4G  OAE  O  OH1   0  -0.658  -9.1635  -2.9286  -0.5524
 X4G  CBE  C  CH1   0   0.051  -8.3052  -1.8133  -0.5465
 X4G  CAQ  C  CH2   0  -0.278  -7.4194  -1.8290   0.6891
 X4G  CAN  C  CH2   0  -0.497  -7.2855  -1.7673  -1.6997
 X4G  CAO  C  CH2   0  -0.251  -5.9710  -1.3188  -1.0430
 X4G  NBF  N  NT    0  -0.414  -6.3555  -0.9328   0.3047
 X4G  CBA  C  CR5   0   0.008  -4.3337   0.2735   0.8853
 X4G  CAK  C  CR15  0  -0.051  -3.0170   0.1606   0.5714
 X4G  CAX  C  CR5   0   0.000  -4.6828   1.6623   0.7907
 X4G  CAC  C  CH3   0  -0.727  -6.0217   2.2527   1.0727
 X4G  CAJ  C  CR15  0  -0.078  -3.5611   2.3304   0.4124
 X4G  NBG  N  NR5   0  -0.552  -2.5271   1.4169   0.2745
 X4G  F5   F  F     0  -0.296  -1.5707   3.8469  -0.9739
 X4G  C2   C  CR6   0   0.623   0.9409   0.8775  -0.0968
 X4G  NAT  N  NH1   0  -0.775   1.7362  -0.1767   0.2210
 X4G  CAZ  C  CR6   0   0.419   3.1144  -0.3730   0.1165
 X4G  CAI  C  CR16  0  -0.366   3.9951   0.4858  -0.5336
 X4G  CAW  C  CR6   0   0.058   5.3553   0.1977  -0.5899
 X4G  CAB  C  CH3   0  -0.695   6.2910   1.1248  -1.3082
 X4G  CAH  C  CR16  0  -0.408   3.6178  -1.5379   0.6970
 X4G  CAV  C  CR6   0   0.048   4.9672  -1.8481   0.6528
 X4G  CAA  C  CH3   0  -0.699   5.4811  -3.1185   1.2637
 X4G  CBC  C  CR6   0   0.267   5.8330  -0.9647   0.0097
 X4G  OAU  O  O2    0  -0.472   7.1637  -1.2639  -0.0725
 X4G  CAM  C  CH2   0  -0.166   7.9673  -0.7655   0.9803
 X4G  CAL  C  CH2   0  -0.167   9.4079  -0.7333   0.5371
 X4G  OAD  O  OH1   0  -0.626   9.5748   0.2621  -0.4384
 X4G  H1   H  HCR6  0   0.275   0.9809   3.8406  -1.3797
 X4G  H3   H  HCH1  0   0.205  -8.8850  -0.8822  -0.5417
 X4G  H4   H  HCH2  0   0.228  -7.9275  -1.4744   1.5886
 X4G  H5   H  HCH2  0   0.185  -7.0693  -2.8596   0.8833
 X4G  H6   H  HCH2  0   0.230  -7.1782  -2.7610  -2.1374
 X4G  H7   H  HCH2  0   0.234  -7.6043  -1.0946  -2.4961
 X4G  H8   H  HCH2  0   0.187  -5.2489  -2.1516  -1.0323
 X4G  H9   H  HCH2  0   0.232  -5.4921  -0.4892  -1.5639
 X4G  H13  H  HCR5  0   0.268  -2.3813  -0.7057   0.5186
 X4G  H14  H  HCH3  0   0.224  -6.3228   2.0744   2.1073
 X4G  H15  H  HCH3  0   0.226  -6.0268   3.3298   0.9105
 X4G  H16  H  HCH3  0   0.247  -6.7880   1.8027   0.4420
 X4G  H17  H  HCR5  0   0.270  -3.4199   3.3853   0.2657
 X4G  H18  H  HNH1  0   0.378   1.2270  -0.9280   0.6568
 X4G  H19  H  HCR6  0   0.264   3.6288   1.3857  -0.9996
 X4G  H20  H  HCH3  0   0.236   6.9326   1.6734  -0.6172
 X4G  H21  H  HCH3  0   0.252   6.9552   0.5850  -1.9809
 X4G  H22  H  HCH3  0   0.223   5.7349   1.8591  -1.8886
 X4G  H23  H  HCR6  0   0.209   2.9430  -2.2226   1.2009
 X4G  H24  H  HCH3  0   0.246   6.0248  -3.7192   0.5347
 X4G  H25  H  HCH3  0   0.227   6.1634  -2.9265   2.0930
 X4G  H26  H  HCH3  0   0.227   4.6633  -3.7230   1.6533
 X4G  H27  H  HCH2  0   0.216   7.6470   0.2376   1.2840
 X4G  H28  H  HCH2  0   0.198   7.8929  -1.4105   1.8656
 X4G  H29  H  HCH2  0   0.180  10.0207  -0.5420   1.4296
 X4G  H30  H  HCH2  0   0.195   9.6867  -1.7290   0.1676
 X4G  H31  H  HOH1  0   0.428  10.4539   0.1822  -0.8125
 X4G  CAP  C  CH2   0  -0.359  -5.2644  -0.8366   1.2423
 X4G  H2   H  HOH1  0   0.430  -9.7610  -2.8406  -1.2984
 X4G  H11  H  HCH2  0   0.227  -5.6904  -0.6515   2.2341
 X4G  H12  H  HCH2  0   0.195  -4.6986  -1.7826   1.3162

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
 X4G  CAO  NBF  single    1.454  0.020  1.454
 X4G  CAO  CAN  single    1.536  0.020  1.536
 X4G  CAP  NBF  single    1.442  0.020  1.442
 X4G  CAP  CBA  single    1.492  0.020  1.492
 X4G  CAC  CAX  single    1.490  0.020  1.490
 X4G  NBF  CAQ  single    1.443  0.020  1.443
 X4G  CBA  CAX  aromatic  1.435  0.020  1.435
 X4G  CBA  CAK  aromatic  1.358  0.020  1.358
 X4G  CAN  CBE  single    1.540  0.020  1.540
 X4G  CAX  CAJ  aromatic  1.359  0.020  1.359
 X4G  CAL  CAM  single    1.508  0.020  1.508
 X4G  CAL  OAD  single    1.404  0.020  1.404
 X4G  CAK  NBG  aromatic  1.381  0.020  1.381
 X4G  CAM  OAU  single    1.415  0.020  1.415
 X4G  CAJ  NBG  aromatic  1.387  0.020  1.387
 X4G  CAQ  CBE  single    1.520  0.020  1.520
 X4G  CAB  CAW  single    1.500  0.020  1.500
 X4G  NBG  C4   single    1.382  0.020  1.382
 X4G  CBE  OAE  single    1.407  0.020  1.407
 X4G  CAW  CAI  aromatic  1.392  0.020  1.392
 X4G  CAW  CBC  aromatic  1.392  0.020  1.392
 X4G  OAU  CBC  single    1.366  0.020  1.366
 X4G  C4   N3   aromatic  1.317  0.020  1.317
 X4G  C4   C5   aromatic  1.399  0.020  1.399
 X4G  CAI  CAZ  aromatic  1.391  0.020  1.391
 X4G  N3   C2   aromatic  1.335  0.020  1.335
 X4G  CBC  CAV  aromatic  1.394  0.020  1.394
 X4G  F5   C5   single    1.339  0.020  1.339
 X4G  C5   C6   aromatic  1.372  0.020  1.372
 X4G  CAZ  CAH  aromatic  1.395  0.020  1.395
 X4G  CAZ  NAT  single    1.396  0.020  1.396
 X4G  CAV  CAH  aromatic  1.385  0.020  1.385
 X4G  CAV  CAA  single    1.500  0.020  1.500
 X4G  C2   NAT  single    1.358  0.020  1.358
 X4G  C2   N1   aromatic  1.327  0.020  1.327
 X4G  C6   N1   aromatic  1.326  0.020  1.326
 X4G  C6   H1   single    0.930  0.020  1.080
 X4G  OAE  H2   single    0.850  0.020  0.980
 X4G  CBE  H3   single    0.970  0.020  1.090
 X4G  CAQ  H4   single    0.970  0.020  1.090
 X4G  CAQ  H5   single    0.970  0.020  1.090
 X4G  CAN  H6   single    0.970  0.020  1.090
 X4G  CAN  H7   single    0.970  0.020  1.090
 X4G  CAO  H8   single    0.970  0.020  1.090
 X4G  CAO  H9   single    0.970  0.020  1.090
 X4G  CAP  H11  single    0.970  0.020  1.090
 X4G  CAP  H12  single    0.970  0.020  1.090
 X4G  CAK  H13  single    0.930  0.020  1.080
 X4G  CAC  H14  single    0.970  0.020  1.090
 X4G  CAC  H15  single    0.970  0.020  1.090
 X4G  CAC  H16  single    0.970  0.020  1.090
 X4G  CAJ  H17  single    0.930  0.020  1.080
 X4G  NAT  H18  single    0.860  0.020  1.020
 X4G  CAI  H19  single    0.930  0.020  1.080
 X4G  CAB  H20  single    0.970  0.020  1.090
 X4G  CAB  H21  single    0.970  0.020  1.090
 X4G  CAB  H22  single    0.970  0.020  1.090
 X4G  CAH  H23  single    0.930  0.020  1.080
 X4G  CAA  H24  single    0.970  0.020  1.090
 X4G  CAA  H25  single    0.970  0.020  1.090
 X4G  CAA  H26  single    0.970  0.020  1.090
 X4G  CAM  H27  single    0.970  0.020  1.090
 X4G  CAM  H28  single    0.970  0.020  1.090
 X4G  CAL  H29  single    0.970  0.020  1.090
 X4G  CAL  H30  single    0.970  0.020  1.090
 X4G  OAD  H31  single    0.850  0.020  0.980

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
 X4G  NBG  C4   N3   116.67  3.000
 X4G  N3   C4   C5   119.18  3.000
 X4G  NBG  C4   C5   124.15  3.000
 X4G  F5   C5   C6   119.80  3.000
 X4G  C6   C5   C4   117.67  3.000
 X4G  F5   C5   C4   122.52  3.000
 X4G  H1   C6   N1   117.42  3.000
 X4G  H1   C6   C5   119.68  3.000
 X4G  N1   C6   C5   122.89  3.000
 X4G  C2   N1   C6   115.80  3.000
 X4G  C2   N3   C4   119.09  3.000
 X4G  H2   OAE  CBE  108.08  3.000
 X4G  H3   CBE  CAN  109.14  3.000
 X4G  H3   CBE  CAQ  108.25  3.000
 X4G  CAN  CBE  CAQ  102.89  3.000
 X4G  H3   CBE  OAE  110.52  3.000
 X4G  CAQ  CBE  OAE  110.52  3.000
 X4G  CAN  CBE  OAE  115.11  3.000
 X4G  H5   CAQ  H4   107.78  3.000
 X4G  H5   CAQ  NBF  113.09  3.000
 X4G  H4   CAQ  NBF  111.14  3.000
 X4G  H5   CAQ  CBE  109.69  3.000
 X4G  H4   CAQ  CBE  113.26  3.000
 X4G  NBF  CAQ  CBE  101.92  3.000
 X4G  H7   CAN  H6   107.32  3.000
 X4G  H7   CAN  CAO  112.48  3.000
 X4G  H6   CAN  CAO  110.69  3.000
 X4G  H7   CAN  CBE  111.82  3.000
 X4G  H6   CAN  CBE  109.77  3.000
 X4G  CAO  CAN  CBE  104.78  3.000
 X4G  H9   CAO  H8   106.96  3.000
 X4G  H9   CAO  NBF  110.92  3.000
 X4G  H8   CAO  NBF  111.40  3.000
 X4G  H9   CAO  CAN  113.18  3.000
 X4G  H8   CAO  CAN  110.12  3.000
 X4G  NBF  CAO  CAN  104.33  3.000
 X4G  CAP  NBF  CAO  114.86  3.000
 X4G  CAP  NBF  CAQ  115.22  3.000
 X4G  CAO  NBF  CAQ  106.09  3.000
 X4G  CAX  CBA  CAK  107.52  3.000
 X4G  CAK  CBA  CAP  126.73  3.000
 X4G  CAX  CBA  CAP  125.74  3.000
 X4G  H13  CAK  NBG  120.83  3.000
 X4G  H13  CAK  CBA  130.62  3.000
 X4G  NBG  CAK  CBA  108.54  3.000
 X4G  CAJ  CAX  CAC  126.83  3.000
 X4G  CAJ  CAX  CBA  107.05  3.000
 X4G  CAC  CAX  CBA  126.12  3.000
 X4G  H16  CAC  H15  108.59  3.000
 X4G  H16  CAC  H14  106.68  3.000
 X4G  H15  CAC  H14  107.53  3.000
 X4G  H16  CAC  CAX  111.02  3.000
 X4G  H15  CAC  CAX  111.58  3.000
 X4G  H14  CAC  CAX  111.24  3.000
 X4G  H17  CAJ  NBG  122.37  3.000
 X4G  H17  CAJ  CAX  128.98  3.000
 X4G  NBG  CAJ  CAX  108.62  3.000
 X4G  CAJ  NBG  CAK  108.27  3.000
 X4G  CAJ  NBG  C4   128.35  3.000
 X4G  CAK  NBG  C4   123.34  3.000
 X4G  NAT  C2   N3   113.99  3.000
 X4G  NAT  C2   N1   120.65  3.000
 X4G  N3   C2   N1   125.36  3.000
 X4G  H18  NAT  CAZ  115.27  3.000
 X4G  H18  NAT  C2   112.60  3.000
 X4G  CAZ  NAT  C2   132.04  3.000
 X4G  CAH  CAZ  CAI  118.77  3.000
 X4G  CAH  CAZ  NAT  116.26  3.000
 X4G  CAI  CAZ  NAT  124.97  3.000
 X4G  H19  CAI  CAW  119.19  3.000
 X4G  H19  CAI  CAZ  120.15  3.000
 X4G  CAW  CAI  CAZ  120.65  3.000
 X4G  CBC  CAW  CAB  120.53  3.000
 X4G  CBC  CAW  CAI  119.39  3.000
 X4G  CAB  CAW  CAI  120.07  3.000
 X4G  H22  CAB  H21  108.46  3.000
 X4G  H22  CAB  H20  107.40  3.000
 X4G  H21  CAB  H20  106.38  3.000
 X4G  H22  CAB  CAW  110.70  3.000
 X4G  H21  CAB  CAW  111.71  3.000
 X4G  H20  CAB  CAW  111.98  3.000
 X4G  H23  CAH  CAV  118.63  3.000
 X4G  H23  CAH  CAZ  119.70  3.000
 X4G  CAV  CAH  CAZ  121.67  3.000
 X4G  CBC  CAV  CAA  120.77  3.000
 X4G  CAA  CAV  CAH  120.68  3.000
 X4G  CBC  CAV  CAH  118.54  3.000
 X4G  H26  CAA  H25  107.19  3.000
 X4G  H26  CAA  H24  107.94  3.000
 X4G  H25  CAA  H24  107.06  3.000
 X4G  H26  CAA  CAV  111.00  3.000
 X4G  H25  CAA  CAV  112.01  3.000
 X4G  H24  CAA  CAV  111.42  3.000
 X4G  OAU  CBC  CAV  119.59  3.000
 X4G  CAV  CBC  CAW  120.96  3.000
 X4G  OAU  CBC  CAW  119.41  3.000
 X4G  CAM  OAU  CBC  115.54  3.000
 X4G  H28  CAM  H27  107.12  3.000
 X4G  H28  CAM  CAL  108.32  3.000
 X4G  H27  CAM  CAL  109.95  3.000
 X4G  H28  CAM  OAU  110.76  3.000
 X4G  H27  CAM  OAU  111.26  3.000
 X4G  CAL  CAM  OAU  109.36  3.000
 X4G  H30  CAL  H29  106.82  3.000
 X4G  H30  CAL  OAD  112.27  3.000
 X4G  H29  CAL  OAD  112.00  3.000
 X4G  H30  CAL  CAM  108.79  3.000
 X4G  H29  CAL  CAM  107.32  3.000
 X4G  OAD  CAL  CAM  109.46  3.000
 X4G  H31  OAD  CAL  108.73  3.000
 X4G  H12  CAP  H11  106.47  3.000
 X4G  H12  CAP  CBA  109.49  3.000
 X4G  H11  CAP  CBA  109.49  3.000
 X4G  H12  CAP  NBF  111.96  3.000
 X4G  H11  CAP  NBF  107.81  3.000
 X4G  CBA  CAP  NBF  111.47  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
 X4G  CONST_01  CBA  CAK  NBG  C4    180.00   0.0  0
 X4G  CONST_02  CAX  CAJ  NBG  C4    180.00   0.0  0
 X4G  CONST_03  N1   C2   N3   C4      0.00   0.0  0
 X4G  CONST_04  N1   C6   C5   C4      0.00   0.0  0
 X4G  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 X4G  CONST_08  C2   N1   C6   C5      0.00   0.0  0
 X4G  CONST_09  NBG  C4   C5   C6    180.00   0.0  0
 X4G  CONST_10  N3   C4   C5   C6      0.00   0.0  0
 X4G  CONST_11  N3   C2   N1   C6      0.00   0.0  0
 X4G  CONST_12  CAK  NBG  C4   N3      0.00   0.0  0
 X4G  CONST_14  NBG  CAJ  CAX  CBA     0.00   0.0  0
 X4G  CONST_15  CAJ  NBG  CAK  CBA     0.00   0.0  0
 X4G  CONST_16  CAJ  CAX  CBA  CAK     0.00   0.0  0
 X4G  CONST_17  CAX  CAJ  NBG  CAK     0.00   0.0  0
 X4G  CONST_18  NBG  CAK  CBA  CAX     0.00   0.0  0
 X4G  CONST_19  C2   N3   C4   NBG   180.00   0.0  0
 X4G  CONST_20  CBC  CAW  CAI  CAZ     0.00   0.0  0
 X4G  CONST_21  CBC  CAV  CAH  CAZ     0.00   0.0  0
 X4G  CONST_22  CAV  CBC  CAW  CAI     0.00   0.0  0
 X4G  CONST_23  CAV  CAH  CAZ  CAI     0.00   0.0  0
 X4G  CONST_24  CAH  CAZ  CAI  CAW     0.00   0.0  0
 X4G  CONST_25  CAH  CAV  CBC  CAW     0.00   0.0  0
 X4G  CONST_26  NAT  C2   N3   C4    180.00   0.0  0
 X4G  CONST_27  NAT  C2   N1   C6    180.00   0.0  0
 X4G  CONST_28  F5   C5   C6   N1    180.00   0.0  0
 X4G  CONST_29  F5   C5   C4   N3    180.00   0.0  0
 X4G  CONST_30  CAJ  CAX  CBA  CAP   180.00   0.0  0
 X4G  CONST_31  NBG  CAK  CBA  CAP   180.00   0.0  0
 X4G  CONST_32  CAC  CAX  CBA  CAK   180.00   0.0  0
 X4G  CONST_33  NBG  CAJ  CAX  CAC   180.00   0.0  0
 X4G  CONST_34  F5   C5   C4   NBG     0.00   0.0  0
 X4G  CONST_35  CAW  CAI  CAZ  NAT   180.00   0.0  0
 X4G  CONST_36  CAV  CAH  CAZ  NAT   180.00   0.0  0
 X4G  CONST_37  CAB  CAW  CAI  CAZ   180.00   0.0  0
 X4G  CONST_38  CAA  CAV  CAH  CAZ   180.00   0.0  0
 X4G  CONST_39  OAU  CBC  CAW  CAI   180.00   0.0  0
 X4G  CONST_40  CAA  CAV  CBC  CAW   180.00   0.0  0
 X4G  CONST_41  CAV  CBC  CAW  CAB   180.00   0.0  0
 X4G  CONST_42  OAU  CBC  CAV  CAH   180.00   0.0  0
 X4G  CONST_43  H13  CAK  NBG  C4      0.00   0.0  0
 X4G  CONST_44  H17  CAJ  NBG  C4      0.00   0.0  0
 X4G  CONST_45  H1   C6   C5   C4    180.00   0.0  0
 X4G  CONST_46  H23  CAH  CAZ  CAI   180.00   0.0  0
 X4G  CONST_47  H19  CAI  CAZ  CAH   180.00   0.0  0
 X4G  Var_01    NBF  CAO  CAN  CBE    -9.27  30.0  1
 X4G  Var_02    CAO  NBF  CAQ  CBE   -45.94  30.0  1
 X4G  Var_03    CAN  CAO  NBF  CAQ    34.55  30.0  1
 X4G  Var_04    CAZ  NAT  C2   N1      2.02  30.0  2
 X4G  Var_05    CBA  CAP  NBF  CAQ  -170.22  30.0  1
 X4G  Var_06    CAX  CBA  CAP  NBF    60.13  30.0  2
 X4G  Var_07    CAI  CAZ  NAT  C2     -8.72  30.0  3
 X4G  Var_08    H14  CAC  CAX  CBA    60.84  30.0  2
 X4G  Var_09    H20  CAB  CAW  CAI   108.72  30.0  2
 X4G  Var_10    H24  CAA  CAV  CAH   123.71  30.0  2
 X4G  Var_11    CAL  CAM  OAU  CBC  -160.15  30.0  1
 X4G  Var_12    OAD  CAL  CAM  OAU    69.59  30.0  2

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
 X4G  chir_01  CBE  CAN  CAQ  OAE  positiv

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
 X4G  plan-1  C4   0.020
 X4G  plan-1  CBA  0.020
 X4G  plan-1  CAK  0.020
 X4G  plan-1  CAX  0.020
 X4G  plan-1  CAC  0.020
 X4G  plan-1  CAJ  0.020
 X4G  plan-1  NBG  0.020
 X4G  plan-1  H13  0.020
 X4G  plan-1  H17  0.020
 X4G  plan-1  CAP  0.020
 X4G  plan-2  C4   0.020
 X4G  plan-2  C5   0.020
 X4G  plan-2  C6   0.020
 X4G  plan-2  N1   0.020
 X4G  plan-2  N3   0.020
 X4G  plan-2  NBG  0.020
 X4G  plan-2  F5   0.020
 X4G  plan-2  C2   0.020
 X4G  plan-2  NAT  0.020
 X4G  plan-2  H1   0.020
 X4G  plan-3  NAT  0.020
 X4G  plan-3  CAZ  0.020
 X4G  plan-3  CAI  0.020
 X4G  plan-3  CAW  0.020
 X4G  plan-3  CAB  0.020
 X4G  plan-3  CAH  0.020
 X4G  plan-3  CAV  0.020
 X4G  plan-3  CAA  0.020
 X4G  plan-3  CBC  0.020
 X4G  plan-3  OAU  0.020
 X4G  plan-3  H19  0.020
 X4G  plan-3  H23  0.020

