# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 13:35:28 2022
#   Inital geometry file: a 193 line input string
#   Ligand name: (3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl}-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}piperidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(Cl)c(OCCOc2ccc(cn2)[C@H]3CCNC[C@@H]3C(=O)N(Cc4cc(CNC5CC5)ccc4Cl)C6CC6)c(Cl)c1
#
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
 LPQ  LPQ  (3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl}-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}piperidine-3-carboxamide  ligand  83  44  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LPQ
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
 LPQ  C1    C   CH2   0  -0.411  -4.8301  -3.3253  -1.8665
 LPQ  C2    C   CH2   0  -0.295  -6.2865  -3.2615  -2.2999
 LPQ  N3    N   NH1   0  -0.598  -7.0538  -2.4896  -1.3397
 LPQ  C4    C   CH2   0  -0.270  -6.5809  -1.1245  -1.2384
 LPQ  C5    C   CH1   0  -0.398  -5.1391  -1.1250  -0.7190
 LPQ  C6    C   CH1   0  -0.301  -4.2540  -1.9178  -1.6932
 LPQ  C7    C   CR6   0   0.060  -2.8028  -1.9445  -1.2943
 LPQ  C8    C   CR16  0  -0.098  -2.3804  -2.1452   0.0077
 LPQ  N9    N   N     0  -0.461  -1.1024  -2.1635   0.3882
 LPQ  C10   C   CR6   0   0.538  -0.1779  -1.9919  -0.5289
 LPQ  C11   C   CR16  0  -0.377  -0.4714  -1.8121  -1.8841
 LPQ  C12   C   CR16  0  -0.200  -1.7967  -1.7827  -2.2511
 LPQ  O13   O   O2    0  -0.475   1.1133  -1.9881  -0.1819
 LPQ  C14   C   CH2   0  -0.202   1.4461  -1.9010   1.1937
 LPQ  C15   C   C     0   0.610  -4.6250   0.2967  -0.5959
 LPQ  O16   O   O     0  -0.501  -4.4515   0.9542  -1.6147
 LPQ  N17   N   NT    0  -0.461  -4.3811   0.8160   0.6365
 LPQ  C18   C   CH2   0  -0.197   2.9216  -1.6270   1.2881
 LPQ  O19   O   O2    0  -0.464   3.1771  -0.3526   0.6996
 LPQ  C20   C   CR6   0   0.493   4.4680   0.0155   0.6307
 LPQ  C21   C   CR6   0  -0.128   5.2600  -0.3107  -0.4684
 LPQ  C22   C   CR16  0  -0.260   6.5771   0.1011  -0.5642
 LPQ  C23   C   CR6   0   0.073   7.1515   0.8591   0.4528
 LPQ  C24   C   CR16  0  -0.269   6.3752   1.1956   1.5561
 LPQ  C25   C   CR6   0  -0.128   5.0580   0.7736   1.6370
 LPQ  CL26  CL  CL    0  -0.081   4.5506  -1.2298  -1.7466
 LPQ  CL27  CL  CL    0  -0.089   4.0986   1.2088   3.0067
 LPQ  C28   C   CH3   0  -0.719   8.5735   1.3236   0.3393
 LPQ  C29   C   CH2   0  -0.408  -3.7384   2.1219   0.7365
 LPQ  C30   C   CH1   0  -0.112  -4.5092   0.0912   1.8676
 LPQ  C31   C   CR6   0   0.237  -2.2426   2.0275   0.9234
 LPQ  C32   C   CR16  0  -0.374  -1.4334   1.7369  -0.1789
 LPQ  C33   C   CR6   0   0.134  -0.0528   1.6554  -0.0948
 LPQ  C34   C   CR16  0  -0.305   0.5492   1.8615   1.1454
 LPQ  C35   C   CR16  0  -0.187  -0.2182   2.1472   2.2576
 LPQ  C36   C   CR6   0  -0.143  -1.6009   2.2363   2.1381
 LPQ  CL37  CL  CL    0  -0.133  -2.4963   2.6502   3.5720
 LPQ  C38   C   CH2   0  -0.337   0.7890   1.3980  -1.3133
 LPQ  N39   N   NH1   0  -0.582   1.7324   2.4823  -1.5267
 LPQ  C40   C   CH2   0  -0.495  -5.8199  -0.5039   2.2841
 LPQ  C41   C   CH2   0  -0.489  -5.3003   0.7069   2.9808
 LPQ  C42   C   CH1   0  -0.088   2.6545   2.2081  -2.5856
 LPQ  C43   C   CH2   0  -0.522   3.1332   3.3099  -3.4657
 LPQ  C44   C   CH2   0  -0.503   2.2519   2.2288  -4.0345
 LPQ  H1    H   HCH2  0   0.222  -4.7493  -3.8813  -0.9270
 LPQ  H1A   H   HCH2  0   0.239  -4.2475  -3.8715  -2.6121
 LPQ  H2    H   HCH2  0   0.191  -6.3346  -2.8394  -3.3175
 LPQ  H2A   H   HCH2  0   0.236  -6.7028  -4.2693  -2.3556
 LPQ  HN3   H   HNH1  0   0.356  -8.0296  -2.4849  -1.6056
 LPQ  H4    H   HCH2  0   0.201  -6.6128  -0.5826  -2.1967
 LPQ  H4A   H   HCH2  0   0.241  -7.2273  -0.5816  -0.5447
 LPQ  H5    H   HCH1  0   0.276  -5.1521  -1.6374   0.2410
 LPQ  H6    H   HCH1  0   0.241  -4.3109  -1.4184  -2.6660
 LPQ  H8    H   HCR6  0   0.247  -3.1006  -2.3021   0.8045
 LPQ  H11   H   HCR6  0   0.267   0.3216  -1.6824  -2.6079
 LPQ  H12   H   HCR6  0   0.260  -2.0608  -1.6235  -3.2901
 LPQ  H14   H   HCH2  0   0.238   0.8752  -1.1067   1.6816
 LPQ  H14A  H   HCH2  0   0.240   1.2267  -2.8373   1.7146
 LPQ  H18   H   HCH2  0   0.238   3.2099  -1.6296   2.3437
 LPQ  H18A  H   HCH2  0   0.234   3.4949  -2.4082   0.7794
 LPQ  H22   H   HCR6  0   0.279   7.1607  -0.1728  -1.4337
 LPQ  H24   H   HCR6  0   0.280   6.7992   1.7831   2.3601
 LPQ  H28   H   HCH3  0   0.256   8.6540   2.1602  -0.3569
 LPQ  H28A  H   HCH3  0   0.251   8.9633   1.6550   1.3002
 LPQ  H28B  H   HCH3  0   0.252   9.2199   0.5291  -0.0329
 LPQ  H29   H   HCH2  0   0.281  -3.9524   2.6828  -0.1698
 LPQ  H29A  H   HCH2  0   0.266  -4.1950   2.6653   1.5611
 LPQ  H30   H   HCH1  0   0.270  -3.6139  -0.4418   2.1755
 LPQ  H32   H   HCR6  0   0.250  -1.9113   1.5820  -1.1386
 LPQ  H34   H   HCR6  0   0.255   1.6244   1.7963   1.2418
 LPQ  H35   H   HCR6  0   0.269   0.2526   2.3107   3.2178
 LPQ  H38   H   HCH2  0   0.255   1.3708   0.4855  -1.1693
 LPQ  H38A  H   HCH2  0   0.209   0.1348   1.2196  -2.1789
 LPQ  HN39  H   HNH1  0   0.341   1.2285   3.3415  -1.7132
 LPQ  H40   H   HCH2  0   0.263  -6.6701  -0.3705   1.6281
 LPQ  H40A  H   HCH2  0   0.264  -5.7922  -1.4614   2.7881
 LPQ  H41   H   HCH2  0   0.260  -4.9039   0.6119   3.9821
 LPQ  H41A  H   HCH2  0   0.260  -5.8031   1.6449   2.7821
 LPQ  H42   H   HCH1  0   0.242   3.3903   1.4563  -2.3150
 LPQ  H43   H   HCH2  0   0.248   2.6970   4.2934  -3.3323
 LPQ  H43A  H   HCH2  0   0.251   4.1786   3.3286  -3.7461
 LPQ  H44   H   HCH2  0   0.242   2.6923   1.5049  -4.7091
 LPQ  H44A  H   HCH2  0   0.244   1.2277   2.4942  -4.2685

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
 LPQ  C1   C2    single    1.521  0.020  1.521
 LPQ  C1   C6    single    1.531  0.020  1.531
 LPQ  C2   N3    single    1.451  0.020  1.451
 LPQ  N3   C4    single    1.448  0.020  1.448
 LPQ  C4   C5    single    1.533  0.020  1.533
 LPQ  C5   C6    single    1.537  0.020  1.537
 LPQ  C5   C15   single    1.517  0.020  1.517
 LPQ  C6   C7    single    1.505  0.020  1.505
 LPQ  C7   C8    aromatic  1.383  0.020  1.383
 LPQ  C7   C12   aromatic  1.398  0.020  1.398
 LPQ  C8   N9    aromatic  1.334  0.020  1.334
 LPQ  N9   C10   aromatic  1.314  0.020  1.314
 LPQ  C10  C11   aromatic  1.398  0.020  1.398
 LPQ  C10  O13   single    1.337  0.020  1.337
 LPQ  C11  C12   aromatic  1.375  0.020  1.375
 LPQ  O13  C14   single    1.418  0.020  1.418
 LPQ  C14  C18   single    1.504  0.020  1.504
 LPQ  C15  O16   double    1.225  0.020  1.225
 LPQ  C15  N17   single    1.359  0.020  1.359
 LPQ  N17  C29   single    1.459  0.020  1.459
 LPQ  N17  C30   single    1.434  0.020  1.434
 LPQ  C18  O19   single    1.427  0.020  1.427
 LPQ  O19  C20   single    1.344  0.020  1.344
 LPQ  C20  C21   aromatic  1.393  0.020  1.393
 LPQ  C20  C25   aromatic  1.391  0.020  1.391
 LPQ  C21  C22   aromatic  1.383  0.020  1.383
 LPQ  C21  CL26  single    1.727  0.020  1.727
 LPQ  C22  C23   aromatic  1.392  0.020  1.392
 LPQ  C23  C24   aromatic  1.390  0.020  1.390
 LPQ  C23  C28   single    1.500  0.020  1.500
 LPQ  C24  C25   aromatic  1.386  0.020  1.386
 LPQ  C25  CL27  single    1.728  0.020  1.728
 LPQ  C29  C31   single    1.510  0.020  1.510
 LPQ  C30  C40   single    1.498  0.020  1.498
 LPQ  C30  C41   single    1.498  0.020  1.498
 LPQ  C31  C32   aromatic  1.398  0.020  1.398
 LPQ  C31  C36   aromatic  1.390  0.020  1.390
 LPQ  C32  C33   aromatic  1.386  0.020  1.386
 LPQ  C33  C34   aromatic  1.394  0.020  1.394
 LPQ  C33  C38   single    1.503  0.020  1.503
 LPQ  C34  C35   aromatic  1.381  0.020  1.381
 LPQ  C35  C36   aromatic  1.391  0.020  1.391
 LPQ  C36  CL37  single    1.740  0.020  1.740
 LPQ  C38  N39   single    1.453  0.020  1.453
 LPQ  N39  C42   single    1.431  0.020  1.431
 LPQ  C40  C41   single    1.490  0.020  1.490
 LPQ  C42  C43   single    1.489  0.020  1.489
 LPQ  C42  C44   single    1.504  0.020  1.504
 LPQ  C43  C44   single    1.506  0.020  1.506
 LPQ  C1   H1    single    0.970  0.020  1.090
 LPQ  C1   H1A   single    0.970  0.020  1.090
 LPQ  C2   H2    single    0.970  0.020  1.090
 LPQ  C2   H2A   single    0.970  0.020  1.090
 LPQ  N3   HN3   single    0.890  0.020  1.040
 LPQ  C4   H4    single    0.970  0.020  1.090
 LPQ  C4   H4A   single    0.970  0.020  1.090
 LPQ  C5   H5    single    0.970  0.020  1.090
 LPQ  C6   H6    single    0.970  0.020  1.090
 LPQ  C8   H8    single    0.930  0.020  1.080
 LPQ  C11  H11   single    0.930  0.020  1.080
 LPQ  C12  H12   single    0.930  0.020  1.080
 LPQ  C14  H14   single    0.970  0.020  1.090
 LPQ  C14  H14A  single    0.970  0.020  1.090
 LPQ  C18  H18   single    0.970  0.020  1.090
 LPQ  C18  H18A  single    0.970  0.020  1.090
 LPQ  C22  H22   single    0.930  0.020  1.080
 LPQ  C24  H24   single    0.930  0.020  1.080
 LPQ  C28  H28   single    0.970  0.020  1.090
 LPQ  C28  H28A  single    0.970  0.020  1.090
 LPQ  C28  H28B  single    0.970  0.020  1.090
 LPQ  C29  H29   single    0.970  0.020  1.090
 LPQ  C29  H29A  single    0.970  0.020  1.090
 LPQ  C30  H30   single    0.970  0.020  1.090
 LPQ  C32  H32   single    0.930  0.020  1.080
 LPQ  C34  H34   single    0.930  0.020  1.080
 LPQ  C35  H35   single    0.930  0.020  1.080
 LPQ  C38  H38   single    0.970  0.020  1.090
 LPQ  C38  H38A  single    0.970  0.020  1.090
 LPQ  N39  HN39  single    0.890  0.020  1.040
 LPQ  C40  H40   single    0.970  0.020  1.090
 LPQ  C40  H40A  single    0.970  0.020  1.090
 LPQ  C41  H41   single    0.970  0.020  1.090
 LPQ  C41  H41A  single    0.970  0.020  1.090
 LPQ  C42  H42   single    0.970  0.020  1.090
 LPQ  C43  H43   single    0.970  0.020  1.090
 LPQ  C43  H43A  single    0.970  0.020  1.090
 LPQ  C44  H44   single    0.970  0.020  1.090
 LPQ  C44  H44A  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
 LPQ  H1A   C1   H1    107.00  3.000
 LPQ  H1A   C1   C6    109.65  3.000
 LPQ  H1    C1   C6    110.01  3.000
 LPQ  H1A   C1   C2    109.70  3.000
 LPQ  H1    C1   C2    109.67  3.000
 LPQ  C6    C1   C2    110.74  3.000
 LPQ  H2A   C2   H2    106.83  3.000
 LPQ  H2A   C2   N3    108.85  3.000
 LPQ  H2    C2   N3    112.58  3.000
 LPQ  H2A   C2   C1    109.93  3.000
 LPQ  H2    C2   C1    108.71  3.000
 LPQ  N3    C2   C1    109.88  3.000
 LPQ  HN3   N3   C4    109.21  3.000
 LPQ  HN3   N3   C2    109.79  3.000
 LPQ  C4    N3   C2    112.02  3.000
 LPQ  H4A   C4   H4    106.91  3.000
 LPQ  H4A   C4   C5    109.97  3.000
 LPQ  H4    C4   C5    108.81  3.000
 LPQ  H4A   C4   N3    108.63  3.000
 LPQ  H4    C4   N3    113.17  3.000
 LPQ  C5    C4   N3    109.30  3.000
 LPQ  H5    C5   C15   111.95  3.000
 LPQ  H5    C5   C6    108.86  3.000
 LPQ  C15   C5   C6    109.86  3.000
 LPQ  H5    C5   C4    106.74  3.000
 LPQ  C15   C5   C4    110.24  3.000
 LPQ  C6    C5   C4    109.10  3.000
 LPQ  H6    C6   C7    107.08  3.000
 LPQ  H6    C6   C5    107.34  3.000
 LPQ  C7    C6   C5    113.36  3.000
 LPQ  H6    C6   C1    107.41  3.000
 LPQ  C7    C6   C1    112.12  3.000
 LPQ  C5    C6   C1    109.23  3.000
 LPQ  C12   C7   C8    116.18  3.000
 LPQ  C12   C7   C6    120.69  3.000
 LPQ  C8    C7   C6    123.12  3.000
 LPQ  H8    C8   N9    115.12  3.000
 LPQ  H8    C8   C7    120.61  3.000
 LPQ  N9    C8   C7    124.27  3.000
 LPQ  C10   N9   C8    118.26  3.000
 LPQ  O13   C10  C11   116.99  3.000
 LPQ  O13   C10  N9    119.93  3.000
 LPQ  C11   C10  N9    123.08  3.000
 LPQ  H11   C11  C12   121.70  3.000
 LPQ  H11   C11  C10   120.68  3.000
 LPQ  C12   C11  C10   117.62  3.000
 LPQ  H12   C12  C11   119.58  3.000
 LPQ  H12   C12  C7    119.85  3.000
 LPQ  C11   C12  C7    120.56  3.000
 LPQ  C14   O13  C10   118.59  3.000
 LPQ  H14A  C14  H14   107.74  3.000
 LPQ  H14A  C14  C18   108.84  3.000
 LPQ  H14   C14  C18   110.61  3.000
 LPQ  H14A  C14  O13   111.25  3.000
 LPQ  H14   C14  O13   110.80  3.000
 LPQ  C18   C14  O13   107.60  3.000
 LPQ  N17   C15  O16   121.57  3.000
 LPQ  N17   C15  C5    119.50  3.000
 LPQ  O16   C15  C5    118.93  3.000
 LPQ  C30   N17  C29   115.64  3.000
 LPQ  C30   N17  C15   124.69  3.000
 LPQ  C29   N17  C15   118.89  3.000
 LPQ  H18A  C18  H18   107.99  3.000
 LPQ  H18A  C18  O19   110.61  3.000
 LPQ  H18   C18  O19   110.66  3.000
 LPQ  H18A  C18  C14   110.78  3.000
 LPQ  H18   C18  C14   108.58  3.000
 LPQ  O19   C18  C14   108.21  3.000
 LPQ  C20   O19  C18   115.96  3.000
 LPQ  C25   C20  C21   117.20  3.000
 LPQ  C25   C20  O19   121.30  3.000
 LPQ  C21   C20  O19   121.48  3.000
 LPQ  CL26  C21  C22   119.89  3.000
 LPQ  CL26  C21  C20   118.36  3.000
 LPQ  C22   C21  C20   121.74  3.000
 LPQ  H22   C22  C23   120.13  3.000
 LPQ  H22   C22  C21   119.58  3.000
 LPQ  C23   C22  C21   120.29  3.000
 LPQ  C28   C23  C24   120.95  3.000
 LPQ  C28   C23  C22   120.29  3.000
 LPQ  C24   C23  C22   118.75  3.000
 LPQ  H24   C24  C25   119.63  3.000
 LPQ  H24   C24  C23   120.14  3.000
 LPQ  C25   C24  C23   120.23  3.000
 LPQ  CL27  C25  C24   119.83  3.000
 LPQ  CL27  C25  C20   118.37  3.000
 LPQ  C24   C25  C20   121.80  3.000
 LPQ  H28B  C28  H28A  108.12  3.000
 LPQ  H28B  C28  H28   107.29  3.000
 LPQ  H28A  C28  H28   107.66  3.000
 LPQ  H28B  C28  C23   111.24  3.000
 LPQ  H28A  C28  C23   111.52  3.000
 LPQ  H28   C28  C23   110.82  3.000
 LPQ  H29A  C29  H29   106.95  3.000
 LPQ  H29A  C29  C31   110.68  3.000
 LPQ  H29   C29  C31   109.29  3.000
 LPQ  H29A  C29  N17   108.31  3.000
 LPQ  H29   C29  N17   108.54  3.000
 LPQ  C31   C29  N17   112.88  3.000
 LPQ  H30   C30  C41   115.22  3.000
 LPQ  H30   C30  C40   116.56  3.000
 LPQ  C41   C30  C40    59.65  3.000
 LPQ  H30   C30  N17   114.68  3.000
 LPQ  C41   C30  N17   118.51  3.000
 LPQ  C40   C30  N17   121.16  3.000
 LPQ  C36   C31  C32   116.95  3.000
 LPQ  C36   C31  C29   123.79  3.000
 LPQ  C32   C31  C29   119.26  3.000
 LPQ  H32   C32  C33   119.01  3.000
 LPQ  H32   C32  C31   118.22  3.000
 LPQ  C33   C32  C31   122.76  3.000
 LPQ  C38   C33  C34   120.31  3.000
 LPQ  C38   C33  C32   121.26  3.000
 LPQ  C34   C33  C32   118.40  3.000
 LPQ  H34   C34  C35   119.55  3.000
 LPQ  H34   C34  C33   119.98  3.000
 LPQ  C35   C34  C33   120.47  3.000
 LPQ  H35   C35  C36   119.95  3.000
 LPQ  H35   C35  C34   120.28  3.000
 LPQ  C36   C35  C34   119.77  3.000
 LPQ  CL37  C36  C35   117.13  3.000
 LPQ  CL37  C36  C31   121.22  3.000
 LPQ  C35   C36  C31   121.64  3.000
 LPQ  H38A  C38  H38   106.58  3.000
 LPQ  H38A  C38  N39   113.06  3.000
 LPQ  H38   C38  N39   107.29  3.000
 LPQ  H38A  C38  C33   109.43  3.000
 LPQ  H38   C38  C33   109.55  3.000
 LPQ  N39   C38  C33   110.78  3.000
 LPQ  HN39  N39  C42   110.29  3.000
 LPQ  HN39  N39  C38   109.69  3.000
 LPQ  C42   N39  C38   112.59  3.000
 LPQ  H40A  C40  H40   114.29  3.000
 LPQ  H40A  C40  C41   119.48  3.000
 LPQ  H40   C40  C41   117.20  3.000
 LPQ  H40A  C40  C30   117.28  3.000
 LPQ  H40   C40  C30   118.02  3.000
 LPQ  C41   C40  C30    60.16  3.000
 LPQ  H41A  C41  H41   114.60  3.000
 LPQ  H41A  C41  C40   117.14  3.000
 LPQ  H41   C41  C40   119.30  3.000
 LPQ  H41A  C41  C30   117.71  3.000
 LPQ  H41   C41  C30   117.29  3.000
 LPQ  C40   C41  C30    60.19  3.000
 LPQ  H42   C42  C44   115.53  3.000
 LPQ  H42   C42  C43   116.21  3.000
 LPQ  C44   C42  C43    60.43  3.000
 LPQ  H42   C42  N39   112.64  3.000
 LPQ  C44   C42  N39   122.54  3.000
 LPQ  C43   C42  N39   120.18  3.000
 LPQ  H43A  C43  H43   113.88  3.000
 LPQ  H43A  C43  C44   118.66  3.000
 LPQ  H43   C43  C44   117.53  3.000
 LPQ  H43A  C43  C42   118.44  3.000
 LPQ  H43   C43  C42   117.98  3.000
 LPQ  C44   C43  C42    60.27  3.000
 LPQ  H44A  C44  H44   114.43  3.000
 LPQ  H44A  C44  C43   117.31  3.000
 LPQ  H44   C44  C43   118.48  3.000
 LPQ  H44A  C44  C42   117.68  3.000
 LPQ  H44   C44  C42   118.82  3.000
 LPQ  C43   C44  C42    59.30  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
 LPQ  CONST_01  C10   N9   C8   C7      0.00   0.0  0
 LPQ  CONST_02  C10   C11  C12  C7      0.00   0.0  0
 LPQ  CONST_03  C11   C12  C7   C8      0.00   0.0  0
 LPQ  CONST_04  C11   C10  N9   C8      0.00   0.0  0
 LPQ  CONST_05  C12   C7   C8   N9      0.00   0.0  0
 LPQ  CONST_06  C12   C11  C10  N9      0.00   0.0  0
 LPQ  CONST_07  C23   C22  C21  C20     0.00   0.0  0
 LPQ  CONST_08  C23   C24  C25  C20     0.00   0.0  0
 LPQ  CONST_09  C24   C25  C20  C21     0.00   0.0  0
 LPQ  CONST_10  C24   C23  C22  C21     0.00   0.0  0
 LPQ  CONST_11  C25   C20  C21  C22     0.00   0.0  0
 LPQ  CONST_12  C25   C24  C23  C22     0.00   0.0  0
 LPQ  CONST_13  C34   C33  C32  C31     0.00   0.0  0
 LPQ  CONST_14  C34   C35  C36  C31     0.00   0.0  0
 LPQ  CONST_15  C35   C36  C31  C32     0.00   0.0  0
 LPQ  CONST_16  C35   C34  C33  C32     0.00   0.0  0
 LPQ  CONST_17  C36   C31  C32  C33     0.00   0.0  0
 LPQ  CONST_18  C36   C35  C34  C33     0.00   0.0  0
 LPQ  CONST_19  N9    C8   C7   C6    180.00   0.0  0
 LPQ  CONST_20  C11   C12  C7   C6    180.00   0.0  0
 LPQ  CONST_21  O13   C10  N9   C8    180.00   0.0  0
 LPQ  CONST_22  O13   C10  C11  C12   180.00   0.0  0
 LPQ  CONST_23  C22   C21  C20  O19   180.00   0.0  0
 LPQ  CONST_24  C24   C25  C20  O19   180.00   0.0  0
 LPQ  CONST_25  CL27  C25  C20  C21   180.00   0.0  0
 LPQ  CONST_26  C28   C23  C22  C21   180.00   0.0  0
 LPQ  CONST_27  CL26  C21  C22  C23   180.00   0.0  0
 LPQ  CONST_28  CL27  C25  C24  C23   180.00   0.0  0
 LPQ  CONST_29  CL26  C21  C20  C25   180.00   0.0  0
 LPQ  CONST_30  C28   C23  C24  C25   180.00   0.0  0
 LPQ  CONST_31  C33   C32  C31  C29   180.00   0.0  0
 LPQ  CONST_32  C35   C36  C31  C29   180.00   0.0  0
 LPQ  CONST_33  C38   C33  C32  C31   180.00   0.0  0
 LPQ  CONST_34  CL37  C36  C31  C32   180.00   0.0  0
 LPQ  CONST_35  CL37  C36  C35  C34   180.00   0.0  0
 LPQ  CONST_36  C38   C33  C34  C35   180.00   0.0  0
 LPQ  CONST_37  H8    C8   C7   C6      0.00   0.0  0
 LPQ  CONST_38  H12   C12  C7   C6      0.00   0.0  0
 LPQ  CONST_39  H11   C11  C12  C7    180.00   0.0  0
 LPQ  CONST_40  H22   C22  C21  C20   180.00   0.0  0
 LPQ  CONST_41  H24   C24  C25  C20   180.00   0.0  0
 LPQ  CONST_42  H35   C35  C36  C31   180.00   0.0  0
 LPQ  CONST_43  H34   C34  C33  C32   180.00   0.0  0
 LPQ  CONST_44  H32   C32  C33  C34   180.00   0.0  0
 LPQ  CONST_45  C30   N17  C15  C5      0.00   0.0  0
 LPQ  CONST_46  C29   N17  C15  C5    180.00   0.0  0
 LPQ  CONST_47  C30   N17  C15  O16   180.00   0.0  0
 LPQ  CONST_48  C29   N17  C15  O16     0.00   0.0  0
 LPQ  Var_01    C4    N3   C2   C1     61.16  30.0  1
 LPQ  Var_02    C5    C4   N3   C2    -63.00  30.0  1
 LPQ  Var_03    C6    C1   C2   N3    -56.51  30.0  1
 LPQ  Var_04    C41   C40  C30  N17  -107.00  30.0  1
 LPQ  Var_05    C44   C43  C42  N39  -112.67  30.0  1
 LPQ  Var_06    H41   C41  C40  C30  -106.53  30.0  1
 LPQ  Var_07    H44   C44  C43  C42  -108.40  30.0  1
 LPQ  Var_08    C40   C30  N17  C15   -60.07  30.0  3
 LPQ  Var_09    C32   C31  C29  N17    77.41  30.0  2
 LPQ  Var_10    C21   C20  O19  C18    89.20  30.0  2
 LPQ  Var_11    C31   C29  N17  C30    74.82  30.0  3
 LPQ  Var_12    N39   C38  C33  C32   120.87  30.0  2
 LPQ  Var_13    C42   N39  C38  C33   173.37  30.0  3
 LPQ  Var_14    C43   C42  N39  C38   145.09  30.0  3
 LPQ  Var_15    H28   C28  C23  C22    75.84  30.0  2
 LPQ  Var_16    C18   C14  O13  C10  -168.36  30.0  3
 LPQ  Var_17    H18   C18  O19  C20    64.86  30.0  3
 LPQ  Var_18    O19   C18  C14  O13    63.94  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
 LPQ  chir_01  C5   C4   C6   C15  negativ
 LPQ  chir_02  C6   C1   C5   C7   negativ
 LPQ  chir_03  C30  N17  C40  C41  both
 LPQ  chir_04  C42  N39  C43  C44  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
 LPQ  plan-1  C5    0.020
 LPQ  plan-1  C15   0.020
 LPQ  plan-1  O16   0.020
 LPQ  plan-1  N17   0.020
 LPQ  plan-1  C29   0.020
 LPQ  plan-1  C30   0.020
 LPQ  plan-2  C6    0.020
 LPQ  plan-2  C7    0.020
 LPQ  plan-2  C8    0.020
 LPQ  plan-2  N9    0.020
 LPQ  plan-2  C10   0.020
 LPQ  plan-2  C11   0.020
 LPQ  plan-2  C12   0.020
 LPQ  plan-2  O13   0.020
 LPQ  plan-2  H8    0.020
 LPQ  plan-2  H11   0.020
 LPQ  plan-2  H12   0.020
 LPQ  plan-3  O19   0.020
 LPQ  plan-3  C20   0.020
 LPQ  plan-3  C21   0.020
 LPQ  plan-3  C22   0.020
 LPQ  plan-3  C23   0.020
 LPQ  plan-3  C24   0.020
 LPQ  plan-3  C25   0.020
 LPQ  plan-3  CL26  0.020
 LPQ  plan-3  CL27  0.020
 LPQ  plan-3  C28   0.020
 LPQ  plan-3  H22   0.020
 LPQ  plan-3  H24   0.020
 LPQ  plan-4  C29   0.020
 LPQ  plan-4  C31   0.020
 LPQ  plan-4  C32   0.020
 LPQ  plan-4  C33   0.020
 LPQ  plan-4  C34   0.020
 LPQ  plan-4  C35   0.020
 LPQ  plan-4  C36   0.020
 LPQ  plan-4  CL37  0.020
 LPQ  plan-4  C38   0.020
 LPQ  plan-4  H32   0.020
 LPQ  plan-4  H34   0.020
 LPQ  plan-4  H35   0.020

