# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 22:55:17 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4
#
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
 0UN  0UN  N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide  ligand  62  35  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0UN
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
 0UN  CAT   C   CH2   0  -0.306   -6.4369   1.2376  -0.7254
 0UN  CAR   C   CH2   0  -0.282   -7.8073   1.5295  -0.1496
 0UN  NBN   N   NT    0  -0.413   -8.6570   0.3616  -0.2398
 0UN  CAB   C   CH3   0  -0.519   -9.9951   0.6311   0.2324
 0UN  CAS   C   CH2   0  -0.277   -8.0483  -0.7459   0.4651
 0UN  CAU   C   CH2   0  -0.314   -6.6792  -1.0705  -0.1048
 0UN  NBO   N   NT    0  -0.519   -5.8257   0.0993  -0.0517
 0UN  CBH   C   CR6   0   0.389   -4.4541  -0.0811  -0.2247
 0UN  CAO   C   CR16  0  -0.488   -3.5888   1.0016  -0.0017
 0UN  CBK   C   CR6   0   0.374   -2.2173   0.8645  -0.1319
 0UN  OBA   O   O2    0  -0.470   -1.3373   1.8610   0.0778
 0UN  CAA   C   CH3   0  -0.438   -1.8243   3.1387   0.4372
 0UN  CAK   C   CR16  0  -0.394   -3.8919  -1.3067  -0.5835
 0UN  CAL   C   CR16  0  -0.261   -2.5155  -1.4361  -0.7223
 0UN  CBJ   C   CR6   0   0.219   -1.6599  -0.3727  -0.5004
 0UN  NAZ   N   NH1   0  -0.737   -0.2685  -0.4609  -0.6638
 0UN  C2    C   CR6   0   0.594    0.5535  -1.3962  -0.1418
 0UN  N3    N   N     0  -0.491    1.8580  -1.2033  -0.3847
 0UN  N1    N   N     0  -0.463    0.0424  -2.4098   0.5503
 0UN  C6    C   CR16  0   0.023    0.9090  -3.2916   1.0281
 0UN  C5    C   CR6   0  -0.244    2.2686  -3.1887   0.8337
 0UN  CL5   CL  CL    0  -0.106    3.3797  -4.3439   1.4553
 0UN  C4    C   CR6   0   0.612    2.6971  -2.0796   0.0952
 0UN  OBB   O   O2    0  -0.503    4.0056  -1.9399  -0.1077
 0UN  CBG   C   CR6   0   0.389    4.4636  -0.8324  -0.7995
 0UN  CAN   C   CR16  0  -0.381    4.7508   0.3133  -0.0779
 0UN  CAJ   C   CR16  0  -0.326    4.6779  -0.9348  -2.1598
 0UN  CAH   C   CR16  0  -0.247    5.2130   0.1654  -2.8171
 0UN  CAI   C   CR16  0  -0.346    5.5117   1.3260  -2.1277
 0UN  CBF   C   CR6   0   0.382    5.2833   1.4127  -0.7511
 0UN  NAY   N   NH1   0  -0.762    5.6271   2.6117  -0.1279
 0UN  CBD   C   C     0   0.541    5.3438   3.0343   1.1337
 0UN  OAE   O   O     0  -0.466    4.7239   2.3745   1.9501
 0UN  CAQ   C   C1    0  -0.337    5.8654   4.3936   1.4236
 0UN  CAP   C   C2    0  -0.466    5.6380   4.9886   2.5890
 0UN  HAT   H   HCH2  0   0.216   -6.5288   1.0422  -1.8041
 0UN  HATA  H   HCH2  0   0.254   -5.8173   2.1246  -0.6102
 0UN  HAR   H   HCH2  0   0.193   -7.6966   1.8770   0.8926
 0UN  HARA  H   HCH2  0   0.240   -8.2580   2.3480  -0.7159
 0UN  HAB   H   HCH3  0   0.234  -10.4376   1.4428  -0.3471
 0UN  HABA  H   HCH3  0   0.234  -10.6214  -0.2529   0.1042
 0UN  HABB  H   HCH3  0   0.192  -10.0337   0.9185   1.2949
 0UN  HAS   H   HCH2  0   0.193   -7.9466  -0.5366   1.5445
 0UN  HASA  H   HCH2  0   0.240   -8.6857  -1.6281   0.3681
 0UN  HAU   H   HCH2  0   0.251   -6.2405  -1.8692   0.4944
 0UN  HAUA  H   HCH2  0   0.211   -6.7921  -1.4505  -1.1318
 0UN  HAO   H   HCR6  0   0.285   -4.0027   1.9472   0.3194
 0UN  HAA   H   HCH3  0   0.230   -2.4823   3.5553  -0.3297
 0UN  HAAA  H   HCH3  0   0.231   -2.3606   3.1162   1.3894
 0UN  HAAB  H   HCH3  0   0.263   -0.9538   3.7812   0.5414
 0UN  HAK   H   HCR6  0   0.265   -4.5105  -2.1688  -0.7878
 0UN  HAL   H   HCR6  0   0.261   -2.1083  -2.3900  -1.0263
 0UN  HNAZ  H   HNH1  0   0.402    0.2007   0.3253  -1.0868
 0UN  H6    H   HCR6  0   0.291    0.5039  -4.1224   1.5956
 0UN  HAN   H   HCR6  0   0.295    4.5691   0.3357   0.9846
 0UN  HAJ   H   HCR6  0   0.275    4.4403  -1.8458  -2.6923
 0UN  HAH   H   HCR6  0   0.271    5.3961   0.1171  -3.8819
 0UN  HAI   H   HCR6  0   0.277    5.9280   2.1742  -2.6573
 0UN  HNAY  H   HNH1  0   0.421    6.1171   3.2681  -0.7172
 0UN  HAQ   H   H     0   0.277    6.4427   4.8971   0.6566
 0UN  HAP   H   H     0   0.266    6.0199   5.9790   2.7930
 0UN  HAPA  H   H     0   0.263    5.0644   4.5111   3.3727

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
 0UN  CAR  CAT   single    1.515  0.020  1.515
 0UN  CAR  NBN   single    1.447  0.020  1.447
 0UN  CAB  NBN   single    1.444  0.020  1.444
 0UN  CAS  NBN   single    1.447  0.020  1.447
 0UN  CAS  CAU   single    1.518  0.020  1.518
 0UN  CAU  NBO   single    1.449  0.020  1.449
 0UN  NBO  CAT   single    1.457  0.020  1.457
 0UN  CBH  NBO   single    1.394  0.020  1.394
 0UN  CBH  CAO   aromatic  1.404  0.020  1.404
 0UN  CBK  CAO   aromatic  1.385  0.020  1.385
 0UN  CBK  OBA   single    1.346  0.020  1.346
 0UN  CAA  OBA   single    1.414  0.020  1.414
 0UN  CAK  CBH   aromatic  1.395  0.020  1.395
 0UN  CAL  CAK   aromatic  1.389  0.020  1.389
 0UN  CAL  CBJ   aromatic  1.383  0.020  1.383
 0UN  CBJ  CBK   aromatic  1.406  0.020  1.406
 0UN  NAZ  CBJ   single    1.404  0.020  1.404
 0UN  C2   NAZ   single    1.350  0.020  1.350
 0UN  N3   C2    aromatic  1.341  0.020  1.341
 0UN  N1   C2    aromatic  1.330  0.020  1.330
 0UN  C6   N1    aromatic  1.325  0.020  1.325
 0UN  C5   C6    aromatic  1.377  0.020  1.377
 0UN  C5   C4    aromatic  1.400  0.020  1.400
 0UN  CL5  C5    single    1.719  0.020  1.719
 0UN  C4   N3    aromatic  1.305  0.020  1.305
 0UN  OBB  C4    single    1.331  0.020  1.331
 0UN  OBB  CBG   single    1.384  0.020  1.384
 0UN  CBG  CAN   aromatic  1.384  0.020  1.384
 0UN  CAN  CBF   aromatic  1.395  0.020  1.395
 0UN  CAJ  CBG   aromatic  1.381  0.020  1.381
 0UN  CAJ  CAH   aromatic  1.389  0.020  1.389
 0UN  CAH  CAI   aromatic  1.383  0.020  1.383
 0UN  CAI  CBF   aromatic  1.398  0.020  1.398
 0UN  CBF  NAY   single    1.394  0.020  1.394
 0UN  NAY  CBD   single    1.360  0.020  1.360
 0UN  CBD  CAQ   single    1.485  0.020  1.485
 0UN  OAE  CBD   double    1.219  0.020  1.219
 0UN  CAQ  CAP   double    1.328  0.020  1.328
 0UN  CAT  HAT   single    0.970  0.020  1.090
 0UN  CAT  HATA  single    0.970  0.020  1.090
 0UN  CAR  HAR   single    0.970  0.020  1.090
 0UN  CAR  HARA  single    0.970  0.020  1.090
 0UN  CAB  HAB   single    0.970  0.020  1.090
 0UN  CAB  HABA  single    0.970  0.020  1.090
 0UN  CAB  HABB  single    0.970  0.020  1.090
 0UN  CAS  HAS   single    0.970  0.020  1.090
 0UN  CAS  HASA  single    0.970  0.020  1.090
 0UN  CAU  HAU   single    0.970  0.020  1.090
 0UN  CAU  HAUA  single    0.970  0.020  1.090
 0UN  CAO  HAO   single    0.930  0.020  1.080
 0UN  CAA  HAA   single    0.970  0.020  1.090
 0UN  CAA  HAAA  single    0.970  0.020  1.090
 0UN  CAA  HAAB  single    0.970  0.020  1.090
 0UN  CAK  HAK   single    0.930  0.020  1.080
 0UN  CAL  HAL   single    0.930  0.020  1.080
 0UN  NAZ  HNAZ  single    0.860  0.020  1.020
 0UN  C6   H6    single    0.930  0.020  1.080
 0UN  CAN  HAN   single    0.930  0.020  1.080
 0UN  CAJ  HAJ   single    0.930  0.020  1.080
 0UN  CAH  HAH   single    0.930  0.020  1.080
 0UN  CAI  HAI   single    0.930  0.020  1.080
 0UN  NAY  HNAY  single    0.860  0.020  1.020
 0UN  CAQ  HAQ   single    0.930  0.020  1.080
 0UN  CAP  HAP   single    0.930  0.020  1.080
 0UN  CAP  HAPA  single    0.930  0.020  1.080

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
 0UN  HATA  CAT  HAT   107.23  3.000
 0UN  HATA  CAT  NBO   110.43  3.000
 0UN  HAT   CAT  NBO   110.46  3.000
 0UN  HATA  CAT  CAR   108.53  3.000
 0UN  HAT   CAT  CAR   109.35  3.000
 0UN  NBO   CAT  CAR   110.75  3.000
 0UN  HARA  CAR  HAR   107.15  3.000
 0UN  HARA  CAR  NBN   109.27  3.000
 0UN  HAR   CAR  NBN   111.82  3.000
 0UN  HARA  CAR  CAT   108.70  3.000
 0UN  HAR   CAR  CAT   109.19  3.000
 0UN  NBN   CAR  CAT   110.61  3.000
 0UN  CAS   NBN  CAB   111.92  3.000
 0UN  CAS   NBN  CAR   109.89  3.000
 0UN  CAB   NBN  CAR   111.90  3.000
 0UN  HABB  CAB  HABA  107.74  3.000
 0UN  HABB  CAB  HAB   107.70  3.000
 0UN  HABA  CAB  HAB   107.91  3.000
 0UN  HABB  CAB  NBN   113.36  3.000
 0UN  HABA  CAB  NBN   110.02  3.000
 0UN  HAB   CAB  NBN   109.94  3.000
 0UN  HASA  CAS  HAS   107.06  3.000
 0UN  HASA  CAS  CAU   108.67  3.000
 0UN  HAS   CAS  CAU   108.94  3.000
 0UN  HASA  CAS  NBN   109.23  3.000
 0UN  HAS   CAS  NBN   111.70  3.000
 0UN  CAU   CAS  NBN   111.11  3.000
 0UN  HAUA  CAU  HAU   107.52  3.000
 0UN  HAUA  CAU  NBO   111.92  3.000
 0UN  HAU   CAU  NBO   109.52  3.000
 0UN  HAUA  CAU  CAS   109.36  3.000
 0UN  HAU   CAU  CAS   108.25  3.000
 0UN  NBO   CAU  CAS   110.17  3.000
 0UN  CBH   NBO  CAU   118.06  3.000
 0UN  CBH   NBO  CAT   117.15  3.000
 0UN  CAU   NBO  CAT   111.51  3.000
 0UN  CAK   CBH  CAO   118.03  3.000
 0UN  CAK   CBH  NBO   122.81  3.000
 0UN  CAO   CBH  NBO   119.14  3.000
 0UN  HAO   CAO  CBK   119.60  3.000
 0UN  HAO   CAO  CBH   119.07  3.000
 0UN  CBK   CAO  CBH   121.28  3.000
 0UN  CBJ   CBK  OBA   115.67  3.000
 0UN  CBJ   CBK  CAO   120.30  3.000
 0UN  OBA   CBK  CAO   124.03  3.000
 0UN  CAA   OBA  CBK   118.92  3.000
 0UN  HAAB  CAA  HAAA  108.76  3.000
 0UN  HAAB  CAA  HAA   108.91  3.000
 0UN  HAAA  CAA  HAA   108.88  3.000
 0UN  HAAB  CAA  OBA   106.43  3.000
 0UN  HAAA  CAA  OBA   111.83  3.000
 0UN  HAA   CAA  OBA   111.93  3.000
 0UN  HAK   CAK  CAL   118.29  3.000
 0UN  HAK   CAK  CBH   121.25  3.000
 0UN  CAL   CAK  CBH   120.44  3.000
 0UN  HAL   CAL  CBJ   119.39  3.000
 0UN  HAL   CAL  CAK   118.92  3.000
 0UN  CBJ   CAL  CAK   121.69  3.000
 0UN  NAZ   CBJ  CAL   123.12  3.000
 0UN  NAZ   CBJ  CBK   118.60  3.000
 0UN  CAL   CBJ  CBK   118.26  3.000
 0UN  HNAZ  NAZ  C2    114.77  3.000
 0UN  HNAZ  NAZ  CBJ   117.45  3.000
 0UN  C2    NAZ  CBJ   127.01  3.000
 0UN  N1    C2   N3    125.31  3.000
 0UN  N1    C2   NAZ   119.70  3.000
 0UN  N3    C2   NAZ   115.00  3.000
 0UN  C4    N3   C2    117.54  3.000
 0UN  C6    N1   C2    116.33  3.000
 0UN  H6    C6   C5    119.99  3.000
 0UN  H6    C6   N1    117.00  3.000
 0UN  C5    C6   N1    123.01  3.000
 0UN  C4    C5   CL5   121.69  3.000
 0UN  CL5   C5   C6    122.47  3.000
 0UN  C4    C5   C6    115.84  3.000
 0UN  OBB   C4   C5    117.67  3.000
 0UN  OBB   C4   N3    120.36  3.000
 0UN  C5    C4   N3    121.97  3.000
 0UN  CBG   OBB  C4    119.04  3.000
 0UN  CAJ   CBG  CAN   122.87  3.000
 0UN  CAJ   CBG  OBB   118.98  3.000
 0UN  CAN   CBG  OBB   118.06  3.000
 0UN  HAN   CAN  CBF   121.57  3.000
 0UN  HAN   CAN  CBG   119.74  3.000
 0UN  CBF   CAN  CBG   118.69  3.000
 0UN  HAJ   CAJ  CAH   121.26  3.000
 0UN  HAJ   CAJ  CBG   120.88  3.000
 0UN  CAH   CAJ  CBG   117.86  3.000
 0UN  HAH   CAH  CAI   119.46  3.000
 0UN  HAH   CAH  CAJ   119.72  3.000
 0UN  CAI   CAH  CAJ   120.82  3.000
 0UN  HAI   CAI  CBF   119.72  3.000
 0UN  HAI   CAI  CAH   119.77  3.000
 0UN  CBF   CAI  CAH   120.51  3.000
 0UN  NAY   CBF  CAI   116.94  3.000
 0UN  NAY   CBF  CAN   123.80  3.000
 0UN  CAI   CBF  CAN   119.25  3.000
 0UN  HNAY  NAY  CBD   116.15  3.000
 0UN  HNAY  NAY  CBF   114.71  3.000
 0UN  CBD   NAY  CBF   129.07  3.000
 0UN  CAQ   CBD  OAE   122.92  3.000
 0UN  OAE   CBD  NAY   123.98  3.000
 0UN  CAQ   CBD  NAY   113.10  3.000
 0UN  HAQ   CAQ  CAP   120.27  3.000
 0UN  HAQ   CAQ  CBD   118.31  3.000
 0UN  CAP   CAQ  CBD   121.42  3.000
 0UN  HAPA  CAP  HAP   117.05  3.000
 0UN  HAPA  CAP  CAQ   121.91  3.000
 0UN  HAP   CAP  CAQ   121.04  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
 0UN  CONST_01  CBJ   CBK  CAO  CBH     0.00   0.0  0
 0UN  CONST_02  CBJ   CAL  CAK  CBH     0.00   0.0  0
 0UN  CONST_03  CAL   CAK  CBH  CAO     0.00   0.0  0
 0UN  CONST_04  CAL   CBJ  CBK  CAO     0.00   0.0  0
 0UN  CONST_05  CAK   CBH  CAO  CBK     0.00   0.0  0
 0UN  CONST_06  CAK   CAL  CBJ  CBK     0.00   0.0  0
 0UN  CONST_07  C5    C4   N3   C2      0.00   0.0  0
 0UN  CONST_08  C5    C6   N1   C2      0.00   0.0  0
 0UN  CONST_09  C6    N1   C2   N3      0.00   0.0  0
 0UN  CONST_10  C6    C5   C4   N3      0.00   0.0  0
 0UN  CONST_11  C4    N3   C2   N1      0.00   0.0  0
 0UN  CONST_12  C4    C5   C6   N1      0.00   0.0  0
 0UN  CONST_13  CAI   CBF  CAN  CBG     0.00   0.0  0
 0UN  CONST_14  CAI   CAH  CAJ  CBG     0.00   0.0  0
 0UN  CONST_15  CAH   CAJ  CBG  CAN     0.00   0.0  0
 0UN  CONST_16  CAH   CAI  CBF  CAN     0.00   0.0  0
 0UN  CONST_17  CBF   CAN  CBG  CAJ     0.00   0.0  0
 0UN  CONST_18  CBF   CAI  CAH  CAJ     0.00   0.0  0
 0UN  CONST_19  CBK   CAO  CBH  NBO   180.00   0.0  0
 0UN  CONST_20  CAL   CAK  CBH  NBO   180.00   0.0  0
 0UN  CONST_21  OBA   CBK  CAO  CBH   180.00   0.0  0
 0UN  CONST_22  NAZ   CBJ  CBK  CAO   180.00   0.0  0
 0UN  CONST_23  CAL   CBJ  CBK  OBA   180.00   0.0  0
 0UN  CONST_24  NAZ   CBJ  CAL  CAK   180.00   0.0  0
 0UN  CONST_25  C4    N3   C2   NAZ   180.00   0.0  0
 0UN  CONST_26  C6    N1   C2   NAZ   180.00   0.0  0
 0UN  CONST_27  OBB   C4   N3   C2    180.00   0.0  0
 0UN  CONST_28  CL5   C5   C4   N3    180.00   0.0  0
 0UN  CONST_29  CL5   C5   C6   N1    180.00   0.0  0
 0UN  CONST_30  OBB   C4   C5   C6    180.00   0.0  0
 0UN  CONST_31  CBF   CAN  CBG  OBB   180.00   0.0  0
 0UN  CONST_32  CAH   CAJ  CBG  OBB   180.00   0.0  0
 0UN  CONST_33  NAY   CBF  CAN  CBG   180.00   0.0  0
 0UN  CONST_34  NAY   CBF  CAI  CAH   180.00   0.0  0
 0UN  CONST_35  HAO   CAO  CBH  NBO     0.00   0.0  0
 0UN  CONST_36  HAK   CAK  CBH  NBO     0.00   0.0  0
 0UN  CONST_37  HAL   CAL  CAK  CBH   180.00   0.0  0
 0UN  CONST_38  H6    C6   N1   C2    180.00   0.0  0
 0UN  CONST_39  HAH   CAH  CAJ  CBG   180.00   0.0  0
 0UN  CONST_40  HAJ   CAJ  CBG  CAN   180.00   0.0  0
 0UN  CONST_41  HAI   CAI  CBF  CAN   180.00   0.0  0
 0UN  CONST_42  HAN   CAN  CBG  CAJ   180.00   0.0  0
 0UN  CONST_43  CBD   NAY  CBF  CAN     0.00   0.0  0
 0UN  CONST_44  CBD   NAY  CBF  CAI   180.00   0.0  0
 0UN  CONST_45  HNAY  NAY  CBF  CAN   180.00   0.0  0
 0UN  CONST_46  CAQ   CBD  NAY  CBF   180.00   0.0  0
 0UN  CONST_47  OAE   CBD  NAY  CBF     0.00   0.0  0
 0UN  Var_01    CAS   NBN  CAR  CAT    58.29  30.0  1
 0UN  Var_02    CAS   CAU  NBO  CAT   -55.22  30.0  1
 0UN  Var_03    CAO   CBH  NBO  CAT    50.65  30.0  2
 0UN  Var_04    CAU   NBO  CAT  CAR    55.46  30.0  1
 0UN  Var_05    CAU   CAS  NBN  CAR   -58.66  30.0  1
 0UN  Var_06    NBO   CAT  CAR  NBN   -56.74  30.0  1
 0UN  Var_07    NBO   CAU  CAS  NBN    57.04  30.0  1
 0UN  Var_08    C2    NAZ  CBJ  CBK   131.16  30.0  2
 0UN  Var_09    N3    C2   NAZ  CBJ  -176.05  30.0  1
 0UN  Var_10    CAN   CBG  OBB  C4     88.73  30.0  2
 0UN  Var_11    CBJ   CBK  OBA  CAA   179.32  30.0  2
 0UN  Var_12    HAB   CAB  NBN  CAR    58.46  30.0  3
 0UN  Var_13    HAA   CAA  OBA  CBK   -60.38  30.0  3
 0UN  Var_14    CAP   CAQ  CBD  NAY   177.36  30.0  2
 0UN  Var_15    HAP   CAP  CAQ  CBD  -179.93   0.0  2

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
 0UN  plan-1  NBO   0.020
 0UN  plan-1  CBH   0.020
 0UN  plan-1  CAO   0.020
 0UN  plan-1  CBK   0.020
 0UN  plan-1  OBA   0.020
 0UN  plan-1  CAK   0.020
 0UN  plan-1  CAL   0.020
 0UN  plan-1  CBJ   0.020
 0UN  plan-1  NAZ   0.020
 0UN  plan-1  HAO   0.020
 0UN  plan-1  HAK   0.020
 0UN  plan-1  HAL   0.020
 0UN  plan-2  NAZ   0.020
 0UN  plan-2  C2    0.020
 0UN  plan-2  N3    0.020
 0UN  plan-2  N1    0.020
 0UN  plan-2  C6    0.020
 0UN  plan-2  C5    0.020
 0UN  plan-2  CL5   0.020
 0UN  plan-2  C4    0.020
 0UN  plan-2  OBB   0.020
 0UN  plan-2  H6    0.020
 0UN  plan-3  OBB   0.020
 0UN  plan-3  CBG   0.020
 0UN  plan-3  CAN   0.020
 0UN  plan-3  CAJ   0.020
 0UN  plan-3  CAH   0.020
 0UN  plan-3  CAI   0.020
 0UN  plan-3  CBF   0.020
 0UN  plan-3  NAY   0.020
 0UN  plan-3  HAN   0.020
 0UN  plan-3  HAJ   0.020
 0UN  plan-3  HAH   0.020
 0UN  plan-3  HAI   0.020
 0UN  plan-4  CBF   0.020
 0UN  plan-4  NAY   0.020
 0UN  plan-4  CBD   0.020
 0UN  plan-4  OAE   0.020
 0UN  plan-4  CAQ   0.020
 0UN  plan-4  HNAY  0.020
 0UN  plan-5  CBD   0.020
 0UN  plan-5  CAQ   0.020
 0UN  plan-5  CAP   0.020
 0UN  plan-5  HAQ   0.020
 0UN  plan-5  HAP   0.020
 0UN  plan-5  HAPA  0.020

