# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:08:18 2021
#   Inital geometry file: a 182 line input string
#   Ligand name: ~{N}-[3-[[5-ethanoyl-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]carbamoyl]-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccc(n1)c2cc(NC(=O)c3occc3)cc(c2)C(=O)Nc4cc(ccc4OCCN5CC6(COC6)C5)C(C)=O
#
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
 LTW  LTW  ~{N}-[3-[[5-ethanoyl-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]carbamoyl]-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide  ligand  73  42  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LTW
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
 LTW  C10  C  CR16  0  -0.321  13.5460   9.7455  -4.8268
 LTW  C13  C  CH3   0  -0.804  13.4369   6.9398  -3.9603
 LTW  C15  C  CR16  0  -0.254  13.9033   9.1000  -7.1022
 LTW  C17  C  CR6   0   0.399  13.7827  11.4371  -6.5312
 LTW  C20  C  CH2   0  -0.310  13.8234  14.6771  -8.1921
 LTW  C22  C  C     0  -0.265  12.1383  15.2954  -6.4334
 LTW  C24  C  C     0  -0.135  11.3232  17.8168  -5.8574
 LTW  C26  C  C     0  -0.121   9.8993  16.6971  -6.8197
 LTW  C02  C  C     0   0.493  16.7378  15.7217   0.0953
 LTW  C04  C  CR6   0   0.451  14.6120  15.5556  -1.1772
 LTW  C05  C  CR16  0  -0.370  14.9430  14.4947  -2.0177
 LTW  C06  C  CR6   0   0.005  13.9900  14.0134  -2.9090
 LTW  C07  C  C     0   0.530  14.3914  12.9169  -3.8404
 LTW  C09  C  CR6   0   0.261  13.5855  11.0770  -5.1865
 LTW  C11  C  CR6   0  -0.058  13.6947   8.7316  -5.7749
 LTW  C12  C  C     0   0.367  13.6481   7.2959  -5.4072
 LTW  C16  C  CR16  0  -0.382  13.9501  10.4287  -7.4822
 LTW  C19  C  CH2   0  -0.198  13.9208  13.1706  -8.1526
 LTW  C23  C  C     0  -0.173  11.4234  16.6021  -6.7692
 LTW  C27  C  C     0  -0.252  12.2400  16.5880  -8.0629
 LTW  C29  C  CR16  0  -0.401  12.7320  14.5900  -2.9884
 LTW  C30  C  CR6   0   0.118  12.4086  15.6799  -2.1842
 LTW  C31  C  CR5   0   0.284  11.1115  16.3386  -2.3379
 LTW  C35  C  CR15  0   0.058   9.0648  16.8952  -2.9096
 LTW  C36  C  CR15  0  -0.543   9.9793  15.8790  -3.0383
 LTW  C37  C  CR16  0  -0.427  13.3514  16.1469  -1.2782
 LTW  C38  C  CR5   0   0.226  17.3655  16.4954   1.1722
 LTW  C39  C  CR15  0  -0.315  18.6054  16.3816   1.7172
 LTW  C40  C  CR15  0  -0.332  18.6869  17.3819   2.7231
 LTW  C41  C  CR15  0   0.024  17.4922  18.0245   2.7106
 LTW  N03  N  NH1   0  -0.770  15.4725  16.0978  -0.2214
 LTW  N08  N  NH1   0  -0.749  13.3957  12.0821  -4.2177
 LTW  N21  N  N     0  -0.421  12.5150  15.1662  -7.8439
 LTW  N32  N  N     0  -0.314  10.8880  17.5400  -1.8232
 LTW  N33  N  NR5   0  -0.254   9.6516  17.8570  -2.1768
 LTW  O01  O  O     0  -0.458  17.3537  14.8166  -0.4422
 LTW  O14  O  O     0  -0.405  13.7785   6.4344  -6.2546
 LTW  O18  O  O2    0  -0.446  13.7848  12.7398  -6.8032
 LTW  O25  O  O     0  -0.509   9.9093  17.9168  -6.0683
 LTW  O28  O  O     0  -0.460  15.5382  12.7937  -4.2306
 LTW  O42  O  O     0  -0.413  16.6859  17.4961   1.7757
 LTW  H1   H  HCR6  0   0.272  13.3891   9.5135  -3.7813
 LTW  H2   H  HCH3  0   0.271  13.4058   5.8599  -3.8380
 LTW  H3   H  HCH3  0   0.268  14.2423   7.3389  -3.3411
 LTW  H4   H  HCH3  0   0.267  12.5045   7.3645  -3.5850
 LTW  H5   H  HCR6  0   0.270  14.0282   8.3377  -7.8594
 LTW  H6   H  HCH2  0   0.208  14.6189  15.1193  -7.5698
 LTW  H7   H  HCH2  0   0.252  14.0331  14.9721  -9.2236
 LTW  H8   H  H     0   0.213  12.9937  15.4593  -5.7624
 LTW  H9   H  H     0   0.226  11.5330  14.4786  -6.0301
 LTW  H10  H  H     0   0.221  11.5738  17.6187  -4.8103
 LTW  H11  H  H     0   0.219  11.8639  18.7091  -6.1895
 LTW  H12  H  H     0   0.218   9.4557  16.8168  -7.8134
 LTW  H13  H  H     0   0.209   9.3793  15.8899  -6.2920
 LTW  H14  H  HCR6  0   0.288  15.9192  14.0414  -1.9843
 LTW  H15  H  HCR6  0   0.291  14.1088  10.6663  -8.5248
 LTW  H16  H  HCH2  0   0.232  13.1315  12.7324  -8.7713
 LTW  H17  H  HCH2  0   0.239  14.8886  12.8535  -8.5542
 LTW  H18  H  H     0   0.230  11.7237  16.8282  -8.9968
 LTW  H19  H  H     0   0.212  13.1323  17.2254  -7.9821
 LTW  H20  H  HCR6  0   0.252  12.0146  14.2303  -3.7133
 LTW  H21  H  HCH3  0   0.261   9.6550  19.9451  -2.2555
 LTW  H22  H  HCH3  0   0.260   8.0637  19.1819  -2.1288
 LTW  H23  H  HCH3  0   0.262   9.1234  19.2467  -0.7136
 LTW  H24  H  HCR5  0   0.293   8.0594  16.9988  -3.2828
 LTW  H25  H  HCR5  0   0.261   9.8395  14.9464  -3.5586
 LTW  H26  H  HCR6  0   0.272  13.1053  16.9890  -0.6414
 LTW  H27  H  HCR5  0   0.277  19.3670  15.6731   1.4357
 LTW  H28  H  HCR5  0   0.277  19.5220  17.5956   3.3692
 LTW  H29  H  HCR5  0   0.292  17.0927  18.8426   3.2874
 LTW  H30  H  HNH1  0   0.425  15.0813  16.8658   0.3043
 LTW  H31  H  HNH1  0   0.415  12.5128  12.1079  -3.7311
 LTW  C34  C  CH3   0  -0.508   9.0960  19.1325  -1.7951

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
 LTW  C10  C09  aromatic  1.380  0.020  1.380
 LTW  C10  C11  aromatic  1.396  0.020  1.396
 LTW  C13  C12  single    1.505  0.020  1.505
 LTW  C15  C11  aromatic  1.393  0.020  1.393
 LTW  C15  C16  aromatic  1.383  0.020  1.383
 LTW  C17  C09  aromatic  1.406  0.020  1.406
 LTW  C17  C16  aromatic  1.396  0.020  1.396
 LTW  C17  O18  single    1.331  0.020  1.331
 LTW  C20  C19  single    1.510  0.020  1.510
 LTW  C20  N21  single    1.440  0.020  1.440
 LTW  C22  C23  single    1.527  0.020  1.527
 LTW  C22  N21  single    1.466  0.020  1.466
 LTW  C24  C23  single    1.522  0.020  1.522
 LTW  C24  O25  single    1.433  0.020  1.433
 LTW  C26  C23  single    1.528  0.020  1.528
 LTW  C26  O25  single    1.433  0.020  1.433
 LTW  C02  C38  single    1.467  0.020  1.467
 LTW  C02  N03  single    1.357  0.020  1.357
 LTW  C02  O01  double    1.220  0.020  1.220
 LTW  C04  C05  aromatic  1.393  0.020  1.393
 LTW  C04  C37  aromatic  1.396  0.020  1.396
 LTW  C04  N03  single    1.396  0.020  1.396
 LTW  C05  C06  aromatic  1.391  0.020  1.391
 LTW  C06  C07  single    1.494  0.020  1.494
 LTW  C06  C29  aromatic  1.386  0.020  1.386
 LTW  C07  N08  single    1.353  0.020  1.353
 LTW  C07  O28  double    1.218  0.020  1.218
 LTW  C09  N08  single    1.409  0.020  1.409
 LTW  C11  C12  single    1.483  0.020  1.483
 LTW  C12  O14  double    1.215  0.020  1.215
 LTW  C19  O18  single    1.423  0.020  1.423
 LTW  C23  C27  single    1.530  0.020  1.530
 LTW  C27  N21  single    1.465  0.020  1.465
 LTW  C29  C30  aromatic  1.393  0.020  1.393
 LTW  C30  C31  single    1.463  0.020  1.463
 LTW  C30  C37  aromatic  1.388  0.020  1.388
 LTW  C31  C36  aromatic  1.408  0.020  1.408
 LTW  C31  N32  aromatic  1.326  0.020  1.326
 LTW  C34  N33  single    1.443  0.020  1.443
 LTW  C35  C36  aromatic  1.373  0.020  1.373
 LTW  C35  N33  aromatic  1.344  0.020  1.344
 LTW  C38  C39  aromatic  1.359  0.020  1.359
 LTW  C38  O42  aromatic  1.352  0.020  1.352
 LTW  C39  C40  aromatic  1.421  0.020  1.421
 LTW  C40  C41  aromatic  1.357  0.020  1.357
 LTW  C41  O42  aromatic  1.343  0.020  1.343
 LTW  N32  N33  aromatic  1.325  0.020  1.325
 LTW  C10  H1   single    0.930  0.020  1.080
 LTW  C13  H2   single    0.970  0.020  1.090
 LTW  C13  H3   single    0.970  0.020  1.090
 LTW  C13  H4   single    0.970  0.020  1.090
 LTW  C15  H5   single    0.930  0.020  1.080
 LTW  C20  H6   single    0.970  0.020  1.090
 LTW  C20  H7   single    0.970  0.020  1.090
 LTW  C22  H8   single    0.970  0.020  1.090
 LTW  C22  H9   single    0.970  0.020  1.090
 LTW  C24  H10  single    0.970  0.020  1.090
 LTW  C24  H11  single    0.970  0.020  1.090
 LTW  C26  H12  single    0.970  0.020  1.090
 LTW  C26  H13  single    0.970  0.020  1.090
 LTW  C05  H14  single    0.930  0.020  1.080
 LTW  C16  H15  single    0.930  0.020  1.080
 LTW  C19  H16  single    0.970  0.020  1.090
 LTW  C19  H17  single    0.970  0.020  1.090
 LTW  C27  H18  single    0.970  0.020  1.090
 LTW  C27  H19  single    0.970  0.020  1.090
 LTW  C29  H20  single    0.930  0.020  1.080
 LTW  C34  H21  single    0.970  0.020  1.090
 LTW  C34  H22  single    0.970  0.020  1.090
 LTW  C34  H23  single    0.970  0.020  1.090
 LTW  C35  H24  single    0.930  0.020  1.080
 LTW  C36  H25  single    0.930  0.020  1.080
 LTW  C37  H26  single    0.930  0.020  1.080
 LTW  C39  H27  single    0.930  0.020  1.080
 LTW  C40  H28  single    0.930  0.020  1.080
 LTW  C41  H29  single    0.930  0.020  1.080
 LTW  N03  H30  single    0.860  0.020  1.020
 LTW  N08  H31  single    0.860  0.020  1.020

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
 LTW  H1   C10  C11  121.05  3.000
 LTW  H1   C10  C09  117.57  3.000
 LTW  C11  C10  C09  121.38  3.000
 LTW  H4   C13  H3   107.04  3.000
 LTW  H4   C13  H2   108.87  3.000
 LTW  H3   C13  H2   108.70  3.000
 LTW  H4   C13  C12  111.00  3.000
 LTW  H3   C13  C12  110.81  3.000
 LTW  H2   C13  C12  110.31  3.000
 LTW  H5   C15  C16  118.75  3.000
 LTW  H5   C15  C11  119.85  3.000
 LTW  C16  C15  C11  121.40  3.000
 LTW  O18  C17  C16  124.58  3.000
 LTW  O18  C17  C09  116.51  3.000
 LTW  C16  C17  C09  118.90  3.000
 LTW  H7   C20  H6   106.61  3.000
 LTW  H7   C20  N21  108.11  3.000
 LTW  H6   C20  N21  112.52  3.000
 LTW  H7   C20  C19  106.35  3.000
 LTW  H6   C20  C19  109.80  3.000
 LTW  N21  C20  C19  113.03  3.000
 LTW  H9   C22  H8   108.48  3.000
 LTW  H9   C22  N21  115.55  3.000
 LTW  H8   C22  N21  113.61  3.000
 LTW  H9   C22  C23  117.46  3.000
 LTW  H8   C22  C23  111.77  3.000
 LTW  N21  C22  C23   89.09  3.000
 LTW  H11  C24  H10  108.94  3.000
 LTW  H11  C24  O25  112.69  3.000
 LTW  H10  C24  O25  112.29  3.000
 LTW  H11  C24  C23  115.86  3.000
 LTW  H10  C24  C23  114.42  3.000
 LTW  O25  C24  C23   91.86  3.000
 LTW  H13  C26  H12  108.99  3.000
 LTW  H13  C26  O25  112.20  3.000
 LTW  H12  C26  O25  112.70  3.000
 LTW  H13  C26  C23  114.31  3.000
 LTW  H12  C26  C23  116.17  3.000
 LTW  O25  C26  C23   91.64  3.000
 LTW  O01  C02  N03  124.99  3.000
 LTW  O01  C02  C38  119.92  3.000
 LTW  N03  C02  C38  115.09  3.000
 LTW  N03  C04  C37  116.22  3.000
 LTW  N03  C04  C05  124.22  3.000
 LTW  C37  C04  C05  119.56  3.000
 LTW  H14  C05  C06  119.70  3.000
 LTW  H14  C05  C04  121.14  3.000
 LTW  C06  C05  C04  119.16  3.000
 LTW  C29  C06  C07  120.90  3.000
 LTW  C29  C06  C05  120.98  3.000
 LTW  C07  C06  C05  118.00  3.000
 LTW  O28  C07  N08  122.78  3.000
 LTW  O28  C07  C06  121.81  3.000
 LTW  N08  C07  C06  115.41  3.000
 LTW  N08  C09  C17  119.59  3.000
 LTW  N08  C09  C10  120.36  3.000
 LTW  C17  C09  C10  120.03  3.000
 LTW  C12  C11  C15  119.80  3.000
 LTW  C12  C11  C10  122.11  3.000
 LTW  C15  C11  C10  118.09  3.000
 LTW  O14  C12  C11  120.67  3.000
 LTW  O14  C12  C13  121.17  3.000
 LTW  C11  C12  C13  118.16  3.000
 LTW  H15  C16  C17  121.05  3.000
 LTW  H15  C16  C15  118.77  3.000
 LTW  C17  C16  C15  120.19  3.000
 LTW  H17  C19  H16  108.31  3.000
 LTW  H17  C19  O18  110.16  3.000
 LTW  H16  C19  O18  110.23  3.000
 LTW  H17  C19  C20  109.66  3.000
 LTW  H16  C19  C20  109.76  3.000
 LTW  O18  C19  C20  108.70  3.000
 LTW  C27  C23  C26  120.34  3.000
 LTW  C27  C23  C24  123.30  3.000
 LTW  C26  C23  C24   84.52  3.000
 LTW  C27  C23  C22   85.88  3.000
 LTW  C26  C23  C22  121.84  3.000
 LTW  C24  C23  C22  125.59  3.000
 LTW  H19  C27  H18  108.57  3.000
 LTW  H19  C27  N21  113.55  3.000
 LTW  H18  C27  N21  115.43  3.000
 LTW  H19  C27  C23  111.44  3.000
 LTW  H18  C27  C23  117.90  3.000
 LTW  N21  C27  C23   89.01  3.000
 LTW  H20  C29  C30  119.56  3.000
 LTW  H20  C29  C06  120.14  3.000
 LTW  C30  C29  C06  120.21  3.000
 LTW  C37  C30  C31  121.28  3.000
 LTW  C37  C30  C29  118.84  3.000
 LTW  C31  C30  C29  119.84  3.000
 LTW  N32  C31  C36  110.69  3.000
 LTW  N32  C31  C30  121.10  3.000
 LTW  C36  C31  C30  128.18  3.000
 LTW  H24  C35  N33  121.83  3.000
 LTW  H24  C35  C36  131.31  3.000
 LTW  N33  C35  C36  106.86  3.000
 LTW  H25  C36  C35  126.85  3.000
 LTW  H25  C36  C31  128.84  3.000
 LTW  C35  C36  C31  104.31  3.000
 LTW  H26  C37  C30  119.37  3.000
 LTW  H26  C37  C04  119.44  3.000
 LTW  C30  C37  C04  121.19  3.000
 LTW  O42  C38  C39  109.97  3.000
 LTW  O42  C38  C02  120.20  3.000
 LTW  C39  C38  C02  129.83  3.000
 LTW  H27  C39  C40  127.39  3.000
 LTW  H27  C39  C38  126.51  3.000
 LTW  C40  C39  C38  106.10  3.000
 LTW  H28  C40  C41  126.45  3.000
 LTW  H28  C40  C39  127.50  3.000
 LTW  C41  C40  C39  106.05  3.000
 LTW  H29  C41  O42  116.66  3.000
 LTW  H29  C41  C40  132.93  3.000
 LTW  O42  C41  C40  110.41  3.000
 LTW  H30  N03  C04  114.40  3.000
 LTW  H30  N03  C02  116.77  3.000
 LTW  C04  N03  C02  128.82  3.000
 LTW  H31  N08  C09  117.91  3.000
 LTW  H31  N08  C07  119.60  3.000
 LTW  C09  N08  C07  122.19  3.000
 LTW  C27  N21  C22   90.58  3.000
 LTW  C27  N21  C20  117.66  3.000
 LTW  C22  N21  C20  119.76  3.000
 LTW  N33  N32  C31  105.70  3.000
 LTW  N32  N33  C35  112.44  3.000
 LTW  N32  N33  C34  120.04  3.000
 LTW  C35  N33  C34  127.51  3.000
 LTW  C19  O18  C17  119.36  3.000
 LTW  C26  O25  C24   91.42  3.000
 LTW  C41  O42  C38  107.47  3.000
 LTW  H23  C34  H22  108.94  3.000
 LTW  H23  C34  H21  109.22  3.000
 LTW  H22  C34  H21  108.92  3.000
 LTW  H23  C34  N33  110.25  3.000
 LTW  H22  C34  N33  108.97  3.000
 LTW  H21  C34  N33  110.51  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
 LTW  CONST_01  C16  C17  C09  C10     0.00   0.0  0
 LTW  CONST_02  C16  C15  C11  C10     0.00   0.0  0
 LTW  CONST_03  C09  C10  C11  C15     0.00   0.0  0
 LTW  CONST_04  C09  C17  C16  C15     0.00   0.0  0
 LTW  CONST_05  C11  C10  C09  C17     0.00   0.0  0
 LTW  CONST_06  C11  C15  C16  C17     0.00   0.0  0
 LTW  CONST_07  C29  C06  C05  C04     0.00   0.0  0
 LTW  CONST_08  C29  C30  C37  C04     0.00   0.0  0
 LTW  CONST_09  C31  C30  C37  C04   180.00   0.0  0
 LTW  CONST_10  C30  C37  C04  C05     0.00   0.0  0
 LTW  CONST_11  C30  C29  C06  C05     0.00   0.0  0
 LTW  CONST_12  C37  C04  C05  C06     0.00   0.0  0
 LTW  CONST_13  C31  C30  C29  C06   180.00   0.0  0
 LTW  CONST_14  C37  C30  C29  C06     0.00   0.0  0
 LTW  CONST_15  C36  C31  C30  C29     0.00   0.0  0
 LTW  CONST_17  C35  C36  C31  C30   180.00   0.0  0
 LTW  CONST_18  N33  N32  C31  C30   180.00   0.0  0
 LTW  CONST_19  N33  C35  C36  C31     0.00   0.0  0
 LTW  CONST_20  C35  N33  N32  C31     0.00   0.0  0
 LTW  CONST_21  N32  C31  C36  C35     0.00   0.0  0
 LTW  CONST_22  C37  C30  C31  C36   180.00   0.0  0
 LTW  CONST_23  N33  N32  C31  C36     0.00   0.0  0
 LTW  CONST_24  N32  N33  C35  C36     0.00   0.0  0
 LTW  CONST_25  N32  C31  C30  C37     0.00   0.0  0
 LTW  CONST_26  C41  C40  C39  C38     0.00   0.0  0
 LTW  CONST_27  C40  C41  O42  C38     0.00   0.0  0
 LTW  CONST_28  C41  O42  C38  C39     0.00   0.0  0
 LTW  CONST_29  O42  C41  C40  C39     0.00   0.0  0
 LTW  CONST_30  O42  C38  C39  C40     0.00   0.0  0
 LTW  CONST_31  O18  C17  C09  C10   180.00   0.0  0
 LTW  CONST_32  O18  C17  C16  C15   180.00   0.0  0
 LTW  CONST_33  C40  C39  C38  C02   180.00   0.0  0
 LTW  CONST_34  C41  O42  C38  C02   180.00   0.0  0
 LTW  CONST_35  C07  C06  C05  C04   180.00   0.0  0
 LTW  CONST_36  N03  C04  C05  C06   180.00   0.0  0
 LTW  CONST_37  C30  C29  C06  C07   180.00   0.0  0
 LTW  CONST_38  C12  C11  C10  C09   180.00   0.0  0
 LTW  CONST_39  N08  C09  C10  C11   180.00   0.0  0
 LTW  CONST_40  C16  C15  C11  C12   180.00   0.0  0
 LTW  CONST_41  N08  C09  C17  C16   180.00   0.0  0
 LTW  CONST_42  N03  C04  C37  C30   180.00   0.0  0
 LTW  CONST_43  C34  N33  N32  C31   180.00   0.0  0
 LTW  CONST_44  C36  C35  N33  C34   180.00   0.0  0
 LTW  CONST_45  H5   C15  C11  C10   180.00   0.0  0
 LTW  CONST_46  H1   C10  C11  C15   180.00   0.0  0
 LTW  CONST_47  H26  C37  C04  C05   180.00   0.0  0
 LTW  CONST_48  H20  C29  C06  C05   180.00   0.0  0
 LTW  CONST_49  H15  C16  C17  C09   180.00   0.0  0
 LTW  CONST_50  H14  C05  C06  C29   180.00   0.0  0
 LTW  CONST_51  H25  C36  C31  C30     0.00   0.0  0
 LTW  CONST_52  H24  C35  C36  C31   180.00   0.0  0
 LTW  CONST_53  H28  C40  C39  C38   180.00   0.0  0
 LTW  CONST_54  H29  C41  O42  C38   180.00   0.0  0
 LTW  CONST_55  H27  C39  C40  C41   180.00   0.0  0
 LTW  CONST_56  C38  C02  N03  C04   180.00   0.0  0
 LTW  CONST_57  C09  N08  C07  C06   180.00   0.0  0
 LTW  CONST_60  C05  C04  N03  C02     0.00   0.0  0
 LTW  CONST_61  C37  C04  N03  C02   180.00   0.0  0
 LTW  CONST_63  H30  N03  C04  C05   180.00   0.0  0
 LTW  CONST_64  O01  C02  N03  C04     0.00   0.0  0
 LTW  CONST_65  O28  C07  N08  C09     0.00   0.0  0
 LTW  Var_01    O25  C24  C23  C22  -131.18  30.0  1
 LTW  Var_02    O25  C26  C23  C22   134.47  30.0  1
 LTW  Var_03    N21  C27  C23  C22    17.17  30.0  3
 LTW  Var_04    N21  C22  C23  C24  -145.86  30.0  3
 LTW  Var_05    C13  C12  C11  C10    -0.18  30.0  2
 LTW  Var_06    C19  C20  N21  C22    81.74  30.0  1
 LTW  Var_07    N08  C07  C06  C05   150.63  30.0  2
 LTW  Var_08    N03  C02  C38  C39  -179.66  30.0  2
 LTW  Var_09    H21  C34  N33  C35  -115.04  30.0  2
 LTW  Var_10    C20  C19  O18  C17   177.20  30.0  2
 LTW  Var_11    O18  C19  C20  N21   -67.13  30.0  3
 LTW  Var_12    H2   C13  C12  C11   178.95  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
 LTW  plan-1  C06  0.020
 LTW  plan-1  C07  0.020
 LTW  plan-1  C09  0.020
 LTW  plan-1  N08  0.020
 LTW  plan-1  O28  0.020
 LTW  plan-1  H31  0.020
 LTW  plan-2  C13  0.020
 LTW  plan-2  C11  0.020
 LTW  plan-2  C12  0.020
 LTW  plan-2  O14  0.020
 LTW  plan-3  C30  0.020
 LTW  plan-3  C31  0.020
 LTW  plan-3  C35  0.020
 LTW  plan-3  C36  0.020
 LTW  plan-3  N32  0.020
 LTW  plan-3  N33  0.020
 LTW  plan-3  H24  0.020
 LTW  plan-3  H25  0.020
 LTW  plan-3  C34  0.020
 LTW  plan-4  C02  0.020
 LTW  plan-4  C38  0.020
 LTW  plan-4  C39  0.020
 LTW  plan-4  C40  0.020
 LTW  plan-4  C41  0.020
 LTW  plan-4  O42  0.020
 LTW  plan-4  H27  0.020
 LTW  plan-4  H28  0.020
 LTW  plan-4  H29  0.020
 LTW  plan-5  C10  0.020
 LTW  plan-5  C15  0.020
 LTW  plan-5  C17  0.020
 LTW  plan-5  C09  0.020
 LTW  plan-5  C11  0.020
 LTW  plan-5  C12  0.020
 LTW  plan-5  C16  0.020
 LTW  plan-5  N08  0.020
 LTW  plan-5  O18  0.020
 LTW  plan-5  H1   0.020
 LTW  plan-5  H5   0.020
 LTW  plan-5  H15  0.020
 LTW  plan-6  C04  0.020
 LTW  plan-6  C05  0.020
 LTW  plan-6  C06  0.020
 LTW  plan-6  C07  0.020
 LTW  plan-6  C29  0.020
 LTW  plan-6  C30  0.020
 LTW  plan-6  C31  0.020
 LTW  plan-6  C37  0.020
 LTW  plan-6  N03  0.020
 LTW  plan-6  H14  0.020
 LTW  plan-6  H20  0.020
 LTW  plan-6  H26  0.020
 LTW  plan-7  C02  0.020
 LTW  plan-7  C04  0.020
 LTW  plan-7  C38  0.020
 LTW  plan-7  N03  0.020
 LTW  plan-7  O01  0.020
 LTW  plan-7  H30  0.020

