# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 04:34:17 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl)benzyl]-3-ethylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)NCc1ccccc1c2cc(nc(NCCN(C)C)n2)c3sc(NC(C)C)nc3
#
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
 3NW  3NW  1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl)benzyl]-3-ethylurea  ligand  68  34  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3NW
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
 3NW  C1    C  CR16  0  -0.442   0.8631   1.5441  -0.0119
 3NW  C2    C  CR6   0   0.324   1.3725   0.2488  -0.0297
 3NW  N3    N  N     0  -0.501   0.5714  -0.8174  -0.0465
 3NW  C4    C  CR6   0   0.568  -0.7367  -0.5870  -0.0287
 3NW  N5    N  N     0  -0.484  -1.3184   0.6190   0.0582
 3NW  C6    C  CR6   0   0.243  -0.5254   1.6751   0.0470
 3NW  C7    C  CR5   0  -0.333   2.7938  -0.0260  -0.0481
 3NW  C8    C  CR15  0   0.023   3.4095  -1.2408  -0.0989
 3NW  N9    N  N     0  -0.449   4.7635  -1.2543  -0.0950
 3NW  C10   C  CR5   0   0.349   5.2385  -0.0357  -0.0479
 3NW  S11   S  S2    0   0.168   4.0200   1.2149   0.0042
 3NW  N12   N  NH1   0  -0.644   6.5375   0.2734  -0.0657
 3NW  C13   C  CH1   0  -0.099   7.5871  -0.7357   0.0215
 3NW  C14   C  CH3   0  -0.668   8.8627  -0.1636  -0.5759
 3NW  C15   C  CH3   0  -0.650   7.7938  -1.2023   1.4580
 3NW  N16   N  NH1   0  -0.696  -1.5788  -1.6399  -0.0883
 3NW  C17   C  CR16  0  -0.245  -2.1682   5.6245   0.2338
 3NW  C18   C  CR6   0   0.048  -1.1537   3.0166   0.1003
 3NW  C19   C  CR6   0   0.058  -2.3817   3.3193  -0.5151
 3NW  C20   C  CR16  0  -0.277  -2.8541   4.6285  -0.4441
 3NW  C21   C  CR16  0  -0.251  -0.9701   5.3186   0.8593
 3NW  C22   C  CR16  0  -0.300  -0.4718   4.0291   0.7802
 3NW  C23   C  CH2   0  -0.345  -3.2635   2.3262  -1.2389
 3NW  C24   C  CH3   0  -0.518  -3.1803  -6.0832  -0.8036
 3NW  N25   N  NT    0  -0.409  -1.9826  -5.2814  -0.6685
 3NW  C26   C  CH2   0  -0.292  -2.3000  -3.9427  -0.2161
 3NW  C27   C  CH2   0  -0.265  -1.1300  -2.9806  -0.3779
 3NW  C28   C  CH3   0  -0.527  -1.0216  -5.9471   0.1864
 3NW  N29   N  NH1   0  -0.660  -4.2035   1.7274  -0.3161
 3NW  C30   C  C     0   0.762  -4.4335   0.3946  -0.2419
 3NW  N31   N  NH1   0  -0.670  -5.1087  -0.0087   0.8659
 3NW  O32   O  O     0  -0.564  -4.0988  -0.3939  -1.1290
 3NW  C33   C  CH2   0  -0.264  -5.3349  -1.4092   1.1558
 3NW  C34   C  CH3   0  -0.688  -6.3864  -1.5608   2.2394
 3NW  H1    H  HCR6  0   0.264   1.5095   2.4089  -0.0588
 3NW  H8    H  HCR5  0   0.274   2.8667  -2.1754  -0.1375
 3NW  HN12  H  HNH1  0   0.404   6.8045   1.2314   0.0993
 3NW  H13   H  HCH1  0   0.250   7.2619  -1.5839  -0.5834
 3NW  H14   H  HCH3  0   0.228   9.2014   0.7089  -0.0129
 3NW  H14A  H  HCH3  0   0.242   9.6581  -0.9070  -0.5428
 3NW  H14B  H  HCH3  0   0.243   8.7190   0.1326  -1.6149
 3NW  H15   H  HCH3  0   0.222   8.1423  -0.3799   2.0858
 3NW  H15A  H  HCH3  0   0.237   6.8696  -1.5927   1.8839
 3NW  H15B  H  HCH3  0   0.232   8.5409  -1.9960   1.4965
 3NW  HN16  H  HNH1  0   0.413  -2.5206  -1.3928  -0.3749
 3NW  H17   H  HCR6  0   0.262  -2.5686   6.6290   0.2722
 3NW  H20   H  HCR6  0   0.258  -3.7894   4.8718  -0.9347
 3NW  H21   H  HCR6  0   0.262  -0.4238   6.0759   1.4056
 3NW  H22   H  HCR6  0   0.259   0.4611   3.7999   1.2785
 3NW  H23   H  HCH2  0   0.246  -3.7982   2.8601  -2.0303
 3NW  H23A  H  HCH2  0   0.265  -2.6906   1.5368  -1.7155
 3NW  H24   H  HCH3  0   0.233  -3.8806  -5.6042  -1.4894
 3NW  H24A  H  HCH3  0   0.233  -2.9282  -7.0620  -1.2144
 3NW  H24B  H  HCH3  0   0.191  -3.7034  -6.2477   0.1516
 3NW  H26   H  HCH2  0   0.230  -3.1337  -3.5757  -0.8232
 3NW  H26A  H  HCH2  0   0.198  -2.6458  -3.9263   0.8328
 3NW  H27   H  HCH2  0   0.219  -0.7341  -3.0688  -1.3969
 3NW  H27A  H  HCH2  0   0.235  -0.3160  -3.2346   0.3011
 3NW  H28   H  HCH3  0   0.236  -0.7883  -6.9317  -0.2206
 3NW  H28A  H  HCH3  0   0.236  -0.0866  -5.3895   0.2397
 3NW  H28B  H  HCH3  0   0.193  -1.3887  -6.0876   1.2156
 3NW  HN29  H  HNH1  0   0.389  -4.5341   2.3129   0.4342
 3NW  HN31  H  HNH1  0   0.387  -5.1440   0.6194   1.6534
 3NW  H33   H  HCH2  0   0.236  -5.6650  -1.9104   0.2464
 3NW  H33A  H  HCH2  0   0.218  -4.4072  -1.9020   1.4697
 3NW  H34   H  HCH3  0   0.240  -6.5515  -2.6150   2.4576
 3NW  H34A  H  HCH3  0   0.229  -6.0761  -1.0775   3.1674
 3NW  H34B  H  HCH3  0   0.232  -7.3365  -1.1248   1.9302

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
 3NW  C6   C1    aromatic  1.396  0.020  1.396
 3NW  C1   C2    aromatic  1.392  0.020  1.392
 3NW  C1   H1    single    0.930  0.020  1.080
 3NW  C2   N3    aromatic  1.334  0.020  1.334
 3NW  C2   C7    single    1.448  0.020  1.448
 3NW  C4   N3    aromatic  1.328  0.020  1.328
 3NW  N5   C4    aromatic  1.342  0.020  1.342
 3NW  C4   N16   single    1.350  0.020  1.350
 3NW  C6   N5    aromatic  1.321  0.020  1.321
 3NW  C18  C6    single    1.482  0.020  1.482
 3NW  C8   C7    aromatic  1.363  0.020  1.363
 3NW  C7   S11   aromatic  1.745  0.020  1.745
 3NW  C8   N9    aromatic  1.354  0.020  1.354
 3NW  C8   H8    single    0.930  0.020  1.080
 3NW  N9   C10   aromatic  1.309  0.020  1.309
 3NW  S11  C10   aromatic  1.747  0.020  1.747
 3NW  C10  N12   single    1.335  0.020  1.335
 3NW  N12  C13   single    1.459  0.020  1.459
 3NW  N12  HN12  single    0.860  0.020  1.020
 3NW  C14  C13   single    1.520  0.020  1.520
 3NW  C13  C15   single    1.524  0.020  1.524
 3NW  C13  H13   single    0.970  0.020  1.090
 3NW  C14  H14   single    0.970  0.020  1.090
 3NW  C14  H14A  single    0.970  0.020  1.090
 3NW  C14  H14B  single    0.970  0.020  1.090
 3NW  C15  H15   single    0.970  0.020  1.090
 3NW  C15  H15A  single    0.970  0.020  1.090
 3NW  C15  H15B  single    0.970  0.020  1.090
 3NW  N16  C27   single    1.443  0.020  1.443
 3NW  N16  HN16  single    0.890  0.020  1.040
 3NW  C17  C20   aromatic  1.386  0.020  1.386
 3NW  C17  C21   aromatic  1.386  0.020  1.386
 3NW  C17  H17   single    0.930  0.020  1.080
 3NW  C19  C18   aromatic  1.407  0.020  1.407
 3NW  C22  C18   aromatic  1.397  0.020  1.397
 3NW  C20  C19   aromatic  1.394  0.020  1.394
 3NW  C23  C19   single    1.513  0.020  1.513
 3NW  C20  H20   single    0.930  0.020  1.080
 3NW  C21  C22   aromatic  1.385  0.020  1.385
 3NW  C21  H21   single    0.930  0.020  1.080
 3NW  C22  H22   single    0.930  0.020  1.080
 3NW  N29  C23   single    1.447  0.020  1.447
 3NW  C23  H23   single    0.970  0.020  1.090
 3NW  C23  H23A  single    0.970  0.020  1.090
 3NW  N25  C24   single    1.448  0.020  1.448
 3NW  C24  H24   single    0.970  0.020  1.090
 3NW  C24  H24A  single    0.970  0.020  1.090
 3NW  C24  H24B  single    0.970  0.020  1.090
 3NW  C28  N25   single    1.448  0.020  1.448
 3NW  N25  C26   single    1.448  0.020  1.448
 3NW  C27  C26   single    1.523  0.020  1.523
 3NW  C26  H26   single    0.970  0.020  1.090
 3NW  C26  H26A  single    0.970  0.020  1.090
 3NW  C27  H27   single    0.970  0.020  1.090
 3NW  C27  H27A  single    0.970  0.020  1.090
 3NW  C28  H28   single    0.970  0.020  1.090
 3NW  C28  H28A  single    0.970  0.020  1.090
 3NW  C28  H28B  single    0.970  0.020  1.090
 3NW  C30  N29   single    1.354  0.020  1.354
 3NW  N29  HN29  single    0.860  0.020  1.020
 3NW  N31  C30   single    1.359  0.020  1.359
 3NW  C30  O32   double    1.233  0.020  1.233
 3NW  C33  N31   single    1.448  0.020  1.448
 3NW  N31  HN31  single    0.890  0.020  1.040
 3NW  C34  C33   single    1.517  0.020  1.517
 3NW  C33  H33   single    0.970  0.020  1.090
 3NW  C33  H33A  single    0.970  0.020  1.090
 3NW  C34  H34   single    0.970  0.020  1.090
 3NW  C34  H34A  single    0.970  0.020  1.090
 3NW  C34  H34B  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
 3NW  H1    C1   C6    121.45  3.000
 3NW  H1    C1   C2    121.68  3.000
 3NW  C6    C1   C2    116.86  3.000
 3NW  C7    C2   N3    115.96  3.000
 3NW  C7    C2   C1    122.41  3.000
 3NW  N3    C2   C1    121.62  3.000
 3NW  C4    N3   C2    116.92  3.000
 3NW  N16   C4   N5    115.70  3.000
 3NW  N16   C4   N3    118.59  3.000
 3NW  N5    C4   N3    125.71  3.000
 3NW  C6    N5   C4    117.25  3.000
 3NW  C18   C6   N5    117.96  3.000
 3NW  C18   C6   C1    120.53  3.000
 3NW  N5    C6   C1    121.51  3.000
 3NW  S11   C7   C8    108.51  3.000
 3NW  S11   C7   C2    123.67  3.000
 3NW  C8    C7   C2    127.82  3.000
 3NW  H8    C8   N9    119.56  3.000
 3NW  H8    C8   C7    123.02  3.000
 3NW  N9    C8   C7    117.42  3.000
 3NW  C10   N9   C8    110.71  3.000
 3NW  N12   C10  S11   120.88  3.000
 3NW  N12   C10  N9    124.61  3.000
 3NW  S11   C10  N9    114.49  3.000
 3NW  C10   S11  C7     88.86  3.000
 3NW  HN12  N12  C13   117.20  3.000
 3NW  HN12  N12  C10   118.38  3.000
 3NW  C13   N12  C10   122.62  3.000
 3NW  H13   C13  C15   108.95  3.000
 3NW  H13   C13  C14   108.95  3.000
 3NW  C15   C13  C14   111.82  3.000
 3NW  H13   C13  N12   106.86  3.000
 3NW  C15   C13  N12   111.45  3.000
 3NW  C14   C13  N12   108.66  3.000
 3NW  H14B  C14  H14A  108.10  3.000
 3NW  H14B  C14  H14   108.37  3.000
 3NW  H14A  C14  H14   107.64  3.000
 3NW  H14B  C14  C13   111.49  3.000
 3NW  H14A  C14  C13   110.12  3.000
 3NW  H14   C14  C13   110.99  3.000
 3NW  H15B  C15  H15A  107.84  3.000
 3NW  H15B  C15  H15   108.01  3.000
 3NW  H15A  C15  H15   108.41  3.000
 3NW  H15B  C15  C13   110.42  3.000
 3NW  H15A  C15  C13   111.28  3.000
 3NW  H15   C15  C13   110.76  3.000
 3NW  HN16  N16  C27   117.26  3.000
 3NW  HN16  N16  C4    113.67  3.000
 3NW  C27   N16  C4    122.66  3.000
 3NW  H17   C17  C21   120.58  3.000
 3NW  H17   C17  C20   120.08  3.000
 3NW  C21   C17  C20   119.34  3.000
 3NW  C22   C18  C19   118.88  3.000
 3NW  C22   C18  C6    117.81  3.000
 3NW  C19   C18  C6    123.30  3.000
 3NW  C23   C19  C20   116.34  3.000
 3NW  C23   C19  C18   125.24  3.000
 3NW  C20   C19  C18   118.41  3.000
 3NW  H20   C20  C19   118.70  3.000
 3NW  H20   C20  C17   119.15  3.000
 3NW  C19   C20  C17   122.15  3.000
 3NW  H21   C21  C22   119.93  3.000
 3NW  H21   C21  C17   120.67  3.000
 3NW  C22   C21  C17   119.40  3.000
 3NW  H22   C22  C21   118.76  3.000
 3NW  H22   C22  C18   119.43  3.000
 3NW  C21   C22  C18   121.80  3.000
 3NW  H23A  C23  H23   107.17  3.000
 3NW  H23A  C23  N29   108.78  3.000
 3NW  H23   C23  N29   110.23  3.000
 3NW  H23A  C23  C19   112.32  3.000
 3NW  H23   C23  C19   108.09  3.000
 3NW  N29   C23  C19   110.20  3.000
 3NW  H24B  C24  H24A  107.59  3.000
 3NW  H24B  C24  H24   107.81  3.000
 3NW  H24A  C24  H24   107.79  3.000
 3NW  H24B  C24  N25   113.25  3.000
 3NW  H24A  C24  N25   109.93  3.000
 3NW  H24   C24  N25   110.28  3.000
 3NW  C28   N25  C26   112.70  3.000
 3NW  C26   N25  C24   111.09  3.000
 3NW  C28   N25  C24   110.45  3.000
 3NW  H26A  C26  H26   106.45  3.000
 3NW  H26A  C26  C27   109.39  3.000
 3NW  H26   C26  C27   108.32  3.000
 3NW  H26A  C26  N25   112.27  3.000
 3NW  H26   C26  N25   107.67  3.000
 3NW  C27   C26  N25   112.48  3.000
 3NW  H27A  C27  H27   106.88  3.000
 3NW  H27A  C27  C26   111.11  3.000
 3NW  H27   C27  C26   108.97  3.000
 3NW  H27A  C27  N16   108.89  3.000
 3NW  H27   C27  N16   111.93  3.000
 3NW  C26   C27  N16   109.06  3.000
 3NW  H28B  C28  H28A  107.79  3.000
 3NW  H28B  C28  H28   107.74  3.000
 3NW  H28A  C28  H28   107.25  3.000
 3NW  H28B  C28  N25   112.89  3.000
 3NW  H28A  C28  N25   111.28  3.000
 3NW  H28   C28  N25   109.67  3.000
 3NW  HN29  N29  C30   118.38  3.000
 3NW  HN29  N29  C23   116.59  3.000
 3NW  C30   N29  C23   123.53  3.000
 3NW  O32   C30  N31   122.11  3.000
 3NW  O32   C30  N29   122.94  3.000
 3NW  N31   C30  N29   114.91  3.000
 3NW  HN31  N31  C33   116.16  3.000
 3NW  HN31  N31  C30   118.00  3.000
 3NW  C33   N31  C30   121.88  3.000
 3NW  H33A  C33  H33   106.77  3.000
 3NW  H33A  C33  C34   109.69  3.000
 3NW  H33   C33  C34   109.88  3.000
 3NW  H33A  C33  N31   111.10  3.000
 3NW  H33   C33  N31   108.97  3.000
 3NW  C34   C33  N31   110.36  3.000
 3NW  H34B  C34  H34A  108.17  3.000
 3NW  H34B  C34  H34   108.17  3.000
 3NW  H34A  C34  H34   107.54  3.000
 3NW  H34B  C34  C33   111.19  3.000
 3NW  H34A  C34  C33   111.47  3.000
 3NW  H34   C34  C33   110.17  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
 3NW  CONST_01  C4    N5   C6   C1      0.00   0.0  0
 3NW  CONST_04  C4    N3   C2   C1      0.00   0.0  0
 3NW  CONST_05  C8    C7   C2   C1    180.00   0.0  0
 3NW  CONST_06  S11   C7   C2   C1      0.00   0.0  0
 3NW  CONST_07  N5    C6   C1   C2      0.00   0.0  0
 3NW  CONST_08  C18   C6   C1   C2    180.00   0.0  0
 3NW  CONST_09  N5    C4   N3   C2      0.00   0.0  0
 3NW  CONST_10  N9    C8   C7   C2    180.00   0.0  0
 3NW  CONST_11  C10   S11  C7   C2    180.00   0.0  0
 3NW  CONST_12  C6    C1   C2   N3      0.00   0.0  0
 3NW  CONST_13  C8    C7   C2   N3      0.00   0.0  0
 3NW  CONST_14  S11   C7   C2   N3    180.00   0.0  0
 3NW  CONST_15  C6    N5   C4   N3      0.00   0.0  0
 3NW  CONST_16  C7    C2   N3   C4    180.00   0.0  0
 3NW  CONST_17  C18   C6   N5   C4    180.00   0.0  0
 3NW  CONST_20  C7    C2   C1   C6    180.00   0.0  0
 3NW  CONST_21  C20   C19  C18  C6    180.00   0.0  0
 3NW  CONST_22  C21   C22  C18  C6    180.00   0.0  0
 3NW  CONST_23  C10   N9   C8   C7      0.00   0.0  0
 3NW  CONST_24  N9    C10  S11  C7      0.00   0.0  0
 3NW  CONST_25  C10   S11  C7   C8      0.00   0.0  0
 3NW  CONST_26  S11   C10  N9   C8      0.00   0.0  0
 3NW  CONST_27  S11   C7   C8   N9      0.00   0.0  0
 3NW  CONST_28  C18   C19  C20  C17     0.00   0.0  0
 3NW  CONST_29  C18   C22  C21  C17     0.00   0.0  0
 3NW  CONST_30  C21   C22  C18  C19     0.00   0.0  0
 3NW  CONST_31  C21   C17  C20  C19     0.00   0.0  0
 3NW  CONST_32  C22   C21  C17  C20     0.00   0.0  0
 3NW  CONST_33  C22   C18  C19  C20     0.00   0.0  0
 3NW  CONST_34  N16   C4   N3   C2    180.00   0.0  0
 3NW  CONST_35  N16   C4   N5   C6    180.00   0.0  0
 3NW  CONST_36  C23   C19  C18  C6      0.00   0.0  0
 3NW  CONST_37  N12   C10  S11  C7    180.00   0.0  0
 3NW  CONST_38  N12   C10  N9   C8    180.00   0.0  0
 3NW  CONST_39  C23   C19  C20  C17   180.00   0.0  0
 3NW  CONST_40  C23   C19  C18  C22   180.00   0.0  0
 3NW  CONST_41  H8    C8   C7   C2      0.00   0.0  0
 3NW  CONST_42  H1    C1   C2   N3    180.00   0.0  0
 3NW  CONST_43  H22   C22  C18  C6      0.00   0.0  0
 3NW  CONST_44  H20   C20  C19  C18   180.00   0.0  0
 3NW  CONST_45  H21   C21  C22  C18   180.00   0.0  0
 3NW  CONST_46  H17   C17  C20  C19   180.00   0.0  0
 3NW  CONST_47  C27   N16  C4   N3      0.00   0.0  0
 3NW  CONST_48  C27   N16  C4   N5    180.00   0.0  0
 3NW  CONST_49  C13   N12  C10  N9      0.00   0.0  0
 3NW  CONST_50  C13   N12  C10  S11   180.00   0.0  0
 3NW  CONST_52  HN12  N12  C10  N9    180.00   0.0  0
 3NW  CONST_54  C33   N31  C30  O32     0.00   0.0  0
 3NW  CONST_55  N31   C30  N29  C23   180.00   0.0  0
 3NW  CONST_56  C33   N31  C30  N29   180.00   0.0  0
 3NW  CONST_57  HN29  N29  C30  O32   180.00   0.0  0
 3NW  Var_01    N29   C23  C19  C18    89.99  30.0  2
 3NW  Var_02    C26   C27  N16  C4    173.77  30.0  3
 3NW  Var_03    C14   C13  N12  C10   157.28  30.0  3
 3NW  Var_04    C30   N29  C23  C19  -132.45  30.0  1
 3NW  Var_05    N25   C26  C27  N16   171.91  30.0  3
 3NW  Var_06    C27   C26  N25  C24  -166.34  30.0  3
 3NW  Var_07    C34   C33  N31  C30  -166.02  30.0  2
 3NW  Var_08    H14   C14  C13  N12    62.15  30.0  3
 3NW  Var_09    H15   C15  C13  N12   -63.62  30.0  3
 3NW  Var_10    H28   C28  N25  C24    57.39  30.0  3
 3NW  Var_11    H24   C24  N25  C26    57.14  30.0  3
 3NW  Var_12    H34   C34  C33  N31  -179.80  30.0  3

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
 3NW  plan-1  C2    0.020
 3NW  plan-1  C7    0.020
 3NW  plan-1  C8    0.020
 3NW  plan-1  N9    0.020
 3NW  plan-1  C10   0.020
 3NW  plan-1  S11   0.020
 3NW  plan-1  N12   0.020
 3NW  plan-1  H8    0.020
 3NW  plan-2  C1    0.020
 3NW  plan-2  C2    0.020
 3NW  plan-2  N3    0.020
 3NW  plan-2  C4    0.020
 3NW  plan-2  N5    0.020
 3NW  plan-2  C6    0.020
 3NW  plan-2  C7    0.020
 3NW  plan-2  N16   0.020
 3NW  plan-2  C18   0.020
 3NW  plan-2  H1    0.020
 3NW  plan-3  C6    0.020
 3NW  plan-3  C17   0.020
 3NW  plan-3  C18   0.020
 3NW  plan-3  C19   0.020
 3NW  plan-3  C20   0.020
 3NW  plan-3  C21   0.020
 3NW  plan-3  C22   0.020
 3NW  plan-3  C23   0.020
 3NW  plan-3  H17   0.020
 3NW  plan-3  H20   0.020
 3NW  plan-3  H21   0.020
 3NW  plan-3  H22   0.020
 3NW  plan-4  C23   0.020
 3NW  plan-4  N29   0.020
 3NW  plan-4  C30   0.020
 3NW  plan-4  N31   0.020
 3NW  plan-4  O32   0.020
 3NW  plan-4  C33   0.020
 3NW  plan-4  HN29  0.020
 3NW  plan-4  HN31  0.020
 3NW  plan-5  C10   0.020
 3NW  plan-5  N12   0.020
 3NW  plan-5  C13   0.020
 3NW  plan-5  HN12  0.020
 3NW  plan-6  C4    0.020
 3NW  plan-6  N16   0.020
 3NW  plan-6  C27   0.020
 3NW  plan-6  HN16  0.020

