# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 14 08:01:11 2022
#   Inital geometry file: a 153 line input string
#   Ligand name: N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
#
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
 03P  03P  "N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide"  ligand  63  38  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_03P
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
 03P  N1    N   N     0  -0.474   1.9934  -3.8163  -0.2071
 03P  N3    N   NH1   0  -0.624   4.7332   1.5325  -0.1995
 03P  C4    C   CR15  0  -0.009   6.3724  -2.8722  -0.4797
 03P  C5    C   CR15  0  -0.420   6.0581  -4.1527  -0.1189
 03P  C7    C   CH2   0  -0.313   4.8895   0.1416   0.1562
 03P  C8    C   C     0   0.593   3.6830   1.9759  -0.8953
 03P  C10   C   CR6   0   0.343   0.7830  -1.3245  -0.7438
 03P  C13   C   CR6   0   0.340  -1.8861  -0.5399  -0.5795
 03P  C15   C   CR16  0  -0.305   0.2022  -0.5684  -1.7592
 03P  C17   C   CR16  0  -0.321  -2.5585   1.8264   0.7287
 03P  C20   C   CR6   0  -0.184  -5.2638   2.3925   0.9829
 03P  C21   C   CR16  0  -0.358  -4.8628   1.2456   0.3141
 03P  C22   C   CT    0   1.053  -6.7284   2.6565   1.1526
 03P  C24   C   CH3   0  -0.668   1.7497   3.7548   0.5632
 03P  F2    F   F     0  -0.314  -7.2276   1.9951   2.2080
 03P  F     F   F     0  -0.304  -6.9914   3.9519   1.3496
 03P  F1    F   F     0  -0.308  -7.4391   2.2685   0.0870
 03P  C19   C   CR16  0  -0.294  -4.3276   3.2597   1.5340
 03P  C18   C   CR16  0  -0.232  -2.9805   2.9658   1.3978
 03P  C16   C   CR6   0   0.400  -3.5079   0.9677   0.1883
 03P  O1    O   O2    0  -0.498  -3.1976  -0.1678  -0.4970
 03P  C12   C   CR6   0  -0.107  -1.3106  -1.3091   0.4254
 03P  CL    CL  CL    0  -0.096  -2.2644  -1.7485   1.7949
 03P  C11   C   CR16  0  -0.243   0.0134  -1.7025   0.3545
 03P  C14   C   CR16  0  -0.309  -1.1202  -0.1697  -1.6705
 03P  C1    C   CR6   0   0.517   2.7584  -2.7739  -0.5016
 03P  C     C   CR16  0   0.013   2.5603  -4.9792   0.1181
 03P  C3    C   CR56  0   0.209   4.1574  -2.9474  -0.4637
 03P  C2    C   CR56  0   0.177   4.6424  -4.2190  -0.1043
 03P  N     N   N     0  -0.448   3.8384  -5.2580   0.1915
 03P  N2    N   NR5   0  -0.516   5.2462  -2.1379  -0.6962
 03P  O     O   O     0  -0.516   2.8146   1.2061  -1.3166
 03P  C9    C   CH2   0  -0.576   3.5942   3.4603  -1.1402
 03P  C23   C   CT    0   0.194   2.1791   4.0222  -0.8811
 03P  O2    O   OH1   0  -0.688   1.2469   3.4609  -1.7864
 03P  C25   C   CH3   0  -0.658   2.1969   5.5218  -1.1464
 03P  HN3   H   HNH1  0   0.417   5.4306   2.1890   0.1105
 03P  H4    H   HCR5  0   0.296   7.3414  -2.4157  -0.6092
 03P  H5    H   HCR5  0   0.257   6.7527  -4.9459   0.1041
 03P  H6    H   HCH2  0   0.277   4.6050  -0.5582  -1.8937
 03P  H6A   H   HCH2  0   0.292   6.2681  -0.4882  -1.3804
 03P  H7    H   HCH2  0   0.286   5.6723   0.0760   0.9095
 03P  H7A   H   HCH2  0   0.256   3.9698  -0.2185   0.6235
 03P  H15   H   HCR6  0   0.276   0.7876  -0.2809  -2.6217
 03P  H17   H   HCR6  0   0.282  -1.4996   1.6253   0.6324
 03P  H21   H   HCR6  0   0.288  -5.5815   0.5605  -0.1177
 03P  H24   H   HCH3  0   0.225   2.4689   4.1638   1.2743
 03P  H24A  H   HCH3  0   0.234   0.7826   4.2194   0.7628
 03P  H24B  H   HCH3  0   0.231   1.6475   2.6869   0.7670
 03P  H19   H   HCR6  0   0.274  -4.6282   4.1564   2.0570
 03P  H18   H   HCR6  0   0.273  -2.2423   3.6367   1.8160
 03P  H11   H   HCR6  0   0.292   0.4457  -2.2759   1.1608
 03P  H14   H   HCR6  0   0.287  -1.5653   0.4237  -2.4587
 03P  HN4   H   HNH1  0   0.440   2.6998  -0.8120  -1.1441
 03P  H     H   HCR6  0   0.243   1.8685  -5.7835   0.3473
 03P  H9    H   HCH2  0   0.262   4.3220   3.9971  -0.5291
 03P  H9A   H   HCH2  0   0.285   3.8648   3.6436  -2.1854
 03P  HO2   H   HOH1  0   0.443   1.3578   2.5010  -1.7420
 03P  H25   H   HCH3  0   0.226   2.8858   6.0261  -0.4686
 03P  H25A  H   HCH3  0   0.233   2.5111   5.7377  -2.1687
 03P  H25B  H   HCH3  0   0.236   1.2048   5.9503  -0.9940
 03P  C6    C   CH2   0  -0.362   5.2622  -0.7338  -1.0432
 03P  N4    N   NH1   0  -0.802   2.1527  -1.6030  -0.8275

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
 03P  N1   C     aromatic  1.334  0.020  1.361
 03P  N1   C1    aromatic  1.326  0.020  1.337
 03P  C8   N3    single    1.336  0.020  1.484
 03P  N3   C7    single    1.444  0.020  1.502
 03P  N3   HN3   single    0.860  0.020  1.020
 03P  N2   C4    aromatic  1.362  0.020  1.369
 03P  C5   C4    aromatic  1.367  0.020  1.378
 03P  C4   H4    single    0.930  0.020  1.080
 03P  C2   C5    aromatic  1.417  0.020  1.376
 03P  C5   H5    single    0.930  0.020  1.080
 03P  C7   C6    single    1.531  0.020  1.569
 03P  C6   N2    single    1.446  0.020  1.470
 03P  C6   H6    single    0.970  0.020  1.090
 03P  C6   H6A   single    0.970  0.020  1.090
 03P  C7   H7    single    0.970  0.020  1.090
 03P  C7   H7A   single    0.970  0.020  1.090
 03P  O    C8    double    1.235  0.020  1.182
 03P  C9   C8    single    1.507  0.020  1.569
 03P  C11  C10   aromatic  1.393  0.020  1.384
 03P  C15  C10   aromatic  1.393  0.020  1.393
 03P  C10  N4    single    1.400  0.020  1.462
 03P  O1   C13   single    1.366  0.020  1.432
 03P  C13  C12   aromatic  1.390  0.020  1.394
 03P  C13  C14   aromatic  1.383  0.020  1.388
 03P  C14  C15   aromatic  1.384  0.020  1.400
 03P  C15  H15   single    0.930  0.020  1.080
 03P  C18  C17   aromatic  1.387  0.020  1.394
 03P  C17  C16   aromatic  1.390  0.020  1.398
 03P  C17  H17   single    0.930  0.020  1.080
 03P  C19  C20   aromatic  1.390  0.020  1.399
 03P  C20  C22   single    1.498  0.020  1.511
 03P  C20  C21   aromatic  1.387  0.020  1.390
 03P  C16  C21   aromatic  1.389  0.020  1.385
 03P  C21  H21   single    0.930  0.020  1.080
 03P  F    C22   single    1.336  0.020  1.361
 03P  C22  F2    single    1.342  0.020  1.345
 03P  C22  F1    single    1.338  0.020  1.344
 03P  C23  C24   single    1.530  0.020  1.556
 03P  C24  H24   single    0.970  0.020  1.090
 03P  C24  H24A  single    0.970  0.020  1.090
 03P  C24  H24B  single    0.970  0.020  1.090
 03P  C18  C19   aromatic  1.385  0.020  1.384
 03P  C19  H19   single    0.930  0.020  1.080
 03P  C18  H18   single    0.930  0.020  1.080
 03P  C16  O1    single    1.362  0.020  1.422
 03P  CL   C12   single    1.726  0.020  1.774
 03P  C12  C11   aromatic  1.383  0.020  1.396
 03P  C11  H11   single    0.930  0.020  1.080
 03P  C14  H14   single    0.930  0.020  1.080
 03P  N4   C1    single    1.358  0.020  1.513
 03P  N4   HN4   single    0.860  0.020  1.020
 03P  C1   C3    aromatic  1.410  0.020  1.374
 03P  C    N     aromatic  1.310  0.020  1.361
 03P  C    H     single    0.930  0.020  1.080
 03P  C3   C2    aromatic  1.408  0.020  1.365
 03P  C3   N2    aromatic  1.377  0.020  1.391
 03P  N    C2    aromatic  1.347  0.020  1.324
 03P  C23  C9    single    1.545  0.020  1.551
 03P  C9   H9    single    0.970  0.020  1.090
 03P  C9   H9A   single    0.970  0.020  1.090
 03P  C25  C23   single    1.523  0.020  1.492
 03P  C23  O2    single    1.416  0.020  1.455
 03P  O2   HO2   single    0.850  0.020  0.980
 03P  C25  H25   single    0.970  0.020  1.090
 03P  C25  H25A  single    0.970  0.020  1.090
 03P  C25  H25B  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
 03P  C     N1   C1    119.62  3.000
 03P  HN3   N3   C8    119.25  3.000
 03P  HN3   N3   C7    118.51  3.000
 03P  C8    N3   C7    122.22  3.000
 03P  H4    C4   N2    119.71  3.000
 03P  H4    C4   C5    129.38  3.000
 03P  N2    C4   C5    110.91  3.000
 03P  H5    C5   C2    127.39  3.000
 03P  H5    C5   C4    126.58  3.000
 03P  C2    C5   C4    106.03  3.000
 03P  H7A   C7   H7    106.83  3.000
 03P  H7A   C7   C6    110.58  3.000
 03P  H7    C7   C6    109.44  3.000
 03P  H7A   C7   N3    109.37  3.000
 03P  H7    C7   N3    107.84  3.000
 03P  C6    C7   N3    112.58  3.000
 03P  C9    C8   O     121.15  3.000
 03P  C9    C8   N3    117.26  3.000
 03P  O     C8   N3    121.59  3.000
 03P  N4    C10  C11   122.23  3.000
 03P  N4    C10  C15   118.19  3.000
 03P  C11   C10  C15   119.45  3.000
 03P  C14   C13  C12   119.27  3.000
 03P  C14   C13  O1    120.42  3.000
 03P  C12   C13  O1    120.30  3.000
 03P  H15   C15  C14   119.46  3.000
 03P  H15   C15  C10   120.00  3.000
 03P  C14   C15  C10   120.54  3.000
 03P  H17   C17  C16   121.27  3.000
 03P  H17   C17  C18   119.56  3.000
 03P  C16   C17  C18   119.17  3.000
 03P  C19   C20  C22   120.24  3.000
 03P  C22   C20  C21   118.89  3.000
 03P  C19   C20  C21   120.82  3.000
 03P  H21   C21  C16   119.00  3.000
 03P  H21   C21  C20   121.58  3.000
 03P  C16   C21  C20   119.42  3.000
 03P  F1    C22  F     107.09  3.000
 03P  F1    C22  F2    106.61  3.000
 03P  F     C22  F2    106.78  3.000
 03P  F1    C22  C20   112.20  3.000
 03P  F2    C22  C20   111.47  3.000
 03P  F     C22  C20   112.33  3.000
 03P  H24B  C24  H24A  107.41  3.000
 03P  H24B  C24  H24   107.86  3.000
 03P  H24A  C24  H24   107.78  3.000
 03P  H24B  C24  C23   111.92  3.000
 03P  H24A  C24  C23   110.29  3.000
 03P  H24   C24  C23   111.39  3.000
 03P  H19   C19  C18   119.61  3.000
 03P  H19   C19  C20   121.48  3.000
 03P  C18   C19  C20   118.92  3.000
 03P  H18   C18  C19   119.60  3.000
 03P  H18   C18  C17   119.23  3.000
 03P  C19   C18  C17   121.16  3.000
 03P  O1    C16  C21   115.76  3.000
 03P  O1    C16  C17   123.72  3.000
 03P  C21   C16  C17   120.51  3.000
 03P  C16   O1   C13   118.44  3.000
 03P  C11   C12  CL    119.82  3.000
 03P  C11   C12  C13   121.10  3.000
 03P  CL    C12  C13   119.06  3.000
 03P  H11   C11  C12   119.74  3.000
 03P  H11   C11  C10   120.77  3.000
 03P  C12   C11  C10   119.47  3.000
 03P  H14   C14  C15   120.28  3.000
 03P  H14   C14  C13   119.56  3.000
 03P  C15   C14  C13   120.16  3.000
 03P  C3    C1   N4    123.71  3.000
 03P  C3    C1   N1    118.01  3.000
 03P  N4    C1   N1    118.28  3.000
 03P  H     C    N     116.89  3.000
 03P  H     C    N1    115.25  3.000
 03P  N     C    N1    127.86  3.000
 03P  N2    C3   C2    107.57  3.000
 03P  N2    C3   C1    135.05  3.000
 03P  C2    C3   C1    117.38  3.000
 03P  N     C2   C3    123.18  3.000
 03P  N     C2   C5    129.40  3.000
 03P  C3    C2   C5    107.41  3.000
 03P  C2    N    C     113.95  3.000
 03P  C3    N2   C6    128.33  3.000
 03P  C3    N2   C4    108.07  3.000
 03P  C6    N2   C4    123.53  3.000
 03P  H9A   C9   H9    106.70  3.000
 03P  H9A   C9   C23   109.01  3.000
 03P  H9    C9   C23   109.76  3.000
 03P  H9A   C9   C8    107.78  3.000
 03P  H9    C9   C8    110.74  3.000
 03P  C23   C9   C8    112.65  3.000
 03P  C25   C23  O2    106.66  3.000
 03P  O2    C23  C9    110.60  3.000
 03P  C25   C23  C9    108.56  3.000
 03P  O2    C23  C24   110.46  3.000
 03P  C25   C23  C24   109.87  3.000
 03P  C9    C23  C24   110.60  3.000
 03P  HO2   O2   C23   106.78  3.000
 03P  H25B  C25  H25A  108.36  3.000
 03P  H25B  C25  H25   107.82  3.000
 03P  H25A  C25  H25   108.00  3.000
 03P  H25B  C25  C23   110.59  3.000
 03P  H25A  C25  C23   111.19  3.000
 03P  H25   C25  C23   110.77  3.000
 03P  H6A   C6   H6    106.21  3.000
 03P  H6A   C6   N2    107.67  3.000
 03P  H6    C6   N2    109.71  3.000
 03P  H6A   C6   C7    109.79  3.000
 03P  H6    C6   C7    111.89  3.000
 03P  N2    C6   C7    111.37  3.000
 03P  HN4   N4   C1    120.51  3.000
 03P  HN4   N4   C10   113.07  3.000
 03P  C1    N4   C10   126.40  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
 03P  CONST_01  C2    N    C    N1      0.00   0.0  0
 03P  CONST_02  C2    C3   C1   N1      0.00   0.0  0
 03P  CONST_03  N2    C3   C1   N1    180.00   0.0  0
 03P  CONST_04  C1    C3   N2   C4    180.00   0.0  0
 03P  CONST_05  C2    C3   N2   C4      0.00   0.0  0
 03P  CONST_06  C3    C2   C5   C4      0.00   0.0  0
 03P  CONST_07  N     C2   C5   C4    180.00   0.0  0
 03P  CONST_08  C3    N2   C4   C5      0.00   0.0  0
 03P  CONST_09  C1    C3   C2   C5    180.00   0.0  0
 03P  CONST_10  N2    C3   C2   C5      0.00   0.0  0
 03P  CONST_11  C     N    C2   C5    180.00   0.0  0
 03P  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 03P  CONST_13  C13   C14  C15  C10     0.00   0.0  0
 03P  CONST_14  C12   C11  C10  C15     0.00   0.0  0
 03P  CONST_15  C12   C13  C14  C15     0.00   0.0  0
 03P  CONST_16  C20   C19  C18  C17     0.00   0.0  0
 03P  CONST_17  C20   C21  C16  C17     0.00   0.0  0
 03P  CONST_18  C18   C19  C20  C21     0.00   0.0  0
 03P  CONST_19  C18   C17  C16  C21     0.00   0.0  0
 03P  CONST_20  C16   C21  C20  C19     0.00   0.0  0
 03P  CONST_21  C16   C17  C18  C19     0.00   0.0  0
 03P  CONST_22  C14   C15  C10  C11     0.00   0.0  0
 03P  CONST_23  C14   C13  C12  C11     0.00   0.0  0
 03P  CONST_24  N     C    N1   C1      0.00   0.0  0
 03P  CONST_25  N     C2   C3   C1      0.00   0.0  0
 03P  CONST_26  C3    C1   N1   C       0.00   0.0  0
 03P  CONST_27  C3    C2   N    C       0.00   0.0  0
 03P  CONST_28  N2    C4   C5   C2      0.00   0.0  0
 03P  CONST_29  N2    C3   C2   N     180.00   0.0  0
 03P  CONST_30  C6    N2   C4   C5    180.00   0.0  0
 03P  CONST_31  C1    C3   N2   C6      0.00   0.0  0
 03P  CONST_32  C2    C3   N2   C6    180.00   0.0  0
 03P  CONST_33  CL    C12  C11  C10   180.00   0.0  0
 03P  CONST_34  O1    C13  C14  C15   180.00   0.0  0
 03P  CONST_35  O1    C16  C21  C20   180.00   0.0  0
 03P  CONST_36  C18   C19  C20  C22   180.00   0.0  0
 03P  CONST_37  C16   C21  C20  C22   180.00   0.0  0
 03P  CONST_38  O1    C16  C17  C18   180.00   0.0  0
 03P  CONST_39  C11   C12  C13  O1    180.00   0.0  0
 03P  CONST_40  N4    C10  C11  C12   180.00   0.0  0
 03P  CONST_41  C14   C13  C12  CL    180.00   0.0  0
 03P  CONST_42  N4    C10  C15  C14   180.00   0.0  0
 03P  CONST_43  C     N1   C1   N4    180.00   0.0  0
 03P  CONST_44  C2    C3   C1   N4    180.00   0.0  0
 03P  CONST_45  N2    C3   C1   N4      0.00   0.0  0
 03P  CONST_46  H14   C14  C15  C10   180.00   0.0  0
 03P  CONST_47  H11   C11  C12  C13   180.00   0.0  0
 03P  CONST_48  H15   C15  C14  C13   180.00   0.0  0
 03P  CONST_49  H11   C11  C10  C15   180.00   0.0  0
 03P  CONST_50  H19   C19  C18  C17   180.00   0.0  0
 03P  CONST_51  H21   C21  C16  C17   180.00   0.0  0
 03P  CONST_52  H18   C18  C19  C20   180.00   0.0  0
 03P  CONST_53  H19   C19  C20  C21   180.00   0.0  0
 03P  CONST_54  H17   C17  C16  C21   180.00   0.0  0
 03P  CONST_55  H21   C21  C20  C19   180.00   0.0  0
 03P  CONST_56  H17   C17  C18  C19   180.00   0.0  0
 03P  CONST_57  H18   C18  C17  C16   180.00   0.0  0
 03P  CONST_58  H14   C14  C13  C12   180.00   0.0  0
 03P  CONST_59  H15   C15  C10  C11   180.00   0.0  0
 03P  CONST_60  H     C    N1   C1    180.00   0.0  0
 03P  CONST_61  H5    C5   C2   C3    180.00   0.0  0
 03P  CONST_62  H4    C4   N2   C3    180.00   0.0  0
 03P  CONST_63  H4    C4   C5   C2    180.00   0.0  0
 03P  CONST_64  H     C    N    C2    180.00   0.0  0
 03P  CONST_65  H5    C5   C2   N       0.00   0.0  0
 03P  CONST_66  H5    C5   C4   N2    180.00   0.0  0
 03P  CONST_67  O     C8   N3   C7      0.00   0.0  0
 03P  CONST_68  C9    C8   N3   C7    180.00   0.0  0
 03P  CONST_69  HN3   N3   C8   O     180.00   0.0  0
 03P  CONST_70  HN3   N3   C8   C9      0.00   0.0  0
 03P  Var_01    C10   N4   C1   N1      7.71  30.0  2
 03P  Var_02    C3    C1   N4   C10  -172.57  30.0  2
 03P  Var_03    C17   C16  O1   C13     4.87  30.0  3
 03P  Var_04    C21   C16  O1   C13  -175.84  30.0  3
 03P  Var_05    C1    N4   C10  C15  -140.66  30.0  2
 03P  Var_06    C12   C13  O1   C16    86.35  30.0  2
 03P  Var_07    C14   C13  O1   C16   -94.43  30.0  2
 03P  Var_08    C1    N4   C10  C11    43.57  30.0  2
 03P  Var_09    C7    C6   N2   C4   -103.70  30.0  3
 03P  Var_10    C3    N2   C6   C7     72.92  30.0  2
 03P  Var_11    F     C22  C20  C21  -157.08  30.0  2
 03P  Var_12    F2    C22  C20  C21    83.12  30.0  2
 03P  Var_13    F1    C22  C20  C21   -36.37  30.0  2
 03P  Var_14    C19   C20  C22  F2    -94.41  30.0  3
 03P  Var_15    C19   C20  C22  F      25.38  30.0  3
 03P  Var_16    C19   C20  C22  F1    146.09  30.0  3
 03P  Var_17    HN4   N4   C1   N1   -174.09  30.0  2
 03P  Var_18    H6    C6   N2   C4    131.88  30.0  3
 03P  Var_19    H6A   C6   N2   C4     16.70  30.0  3
 03P  Var_20    HN4   N4   C10  C15    41.02  30.0  2
 03P  Var_21    HN4   N4   C10  C11  -134.75  30.0  2
 03P  Var_22    HN4   N4   C1   C3      5.63  30.0  2
 03P  Var_23    H6    C6   N2   C3    -51.50  30.0  3
 03P  Var_24    H6A   C6   N2   C3   -166.68  30.0  3
 03P  Var_25    N2    C6   C7   N3   -172.72  30.0  3
 03P  Var_26    H7    C7   C6   N2     67.37  30.0  1
 03P  Var_27    H7A   C7   C6   N2    -50.04  30.0  1
 03P  Var_28    C23   C9   C8   N3   -134.74  30.0  2
 03P  Var_29    C8    N3   C7   C6     72.75  30.0  2
 03P  Var_30    C24   C23  C9   C8     59.04  30.0  3
 03P  Var_31    C25   C23  C9   C8    179.64  30.0  3
 03P  Var_32    O2    C23  C9   C8    -63.66  30.0  3
 03P  Var_33    C23   C9   C8   O      44.89  30.0  2
 03P  Var_34    H9    C9   C8   N3    -11.40  30.0  2
 03P  Var_35    H9A   C9   C8   N3    104.97  30.0  2
 03P  Var_36    H6    C6   C7   N3    -49.53  30.0  3
 03P  Var_37    H6A   C6   C7   N3     68.13  30.0  3
 03P  Var_38    HN3   N3   C7   C6   -108.86  30.0  2
 03P  Var_39    H7    C7   N3   C8   -166.42  30.0  3
 03P  Var_40    H7A   C7   N3   C8    -50.61  30.0  3
 03P  Var_41    H9    C9   C23  C24   -64.85  30.0  3
 03P  Var_42    H9A   C9   C23  C24   178.62  30.0  3
 03P  Var_43    H25   C25  C23  C24    59.29  30.0  3
 03P  Var_44    H25A  C25  C23  C24   179.38  30.0  3
 03P  Var_45    H25B  C25  C23  C24   -60.19  30.0  3
 03P  Var_46    H9    C9   C8   O     168.24  30.0  2
 03P  Var_47    H9A   C9   C8   O     -75.40  30.0  2
 03P  Var_48    H24   C24  C23  C9     56.07  30.0  3
 03P  Var_49    H24A  C24  C23  C9    175.70  30.0  3
 03P  Var_50    H24B  C24  C23  C9    -64.78  30.0  3
 03P  Var_51    H25   C25  C23  C9    -61.77  30.0  3
 03P  Var_52    H25A  C25  C23  C9     58.33  30.0  3
 03P  Var_53    H25B  C25  C23  C9    178.75  30.0  3
 03P  Var_54    H24   C24  C23  O2    178.84  30.0  3
 03P  Var_55    H24A  C24  C23  O2    -61.52  30.0  3
 03P  Var_56    H24B  C24  C23  O2     58.00  30.0  3
 03P  Var_57    H9    C9   C23  O2    172.45  30.0  3
 03P  Var_58    H9A   C9   C23  O2     55.92  30.0  3
 03P  Var_59    H25   C25  C23  O2    179.03  30.0  3
 03P  Var_60    H25A  C25  C23  O2    -60.87  30.0  3
 03P  Var_61    H25B  C25  C23  O2     59.55  30.0  3
 03P  Var_62    H24   C24  C23  C25   -63.76  30.0  3
 03P  Var_63    H24A  C24  C23  C25    55.88  30.0  3
 03P  Var_64    H24B  C24  C23  C25   175.40  30.0  3
 03P  Var_65    H9    C9   C23  C25    55.75  30.0  3
 03P  Var_66    H9A   C9   C23  C25   -60.77  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
 03P  plan-1  C17  0.020
 03P  plan-1  C20  0.020
 03P  plan-1  C21  0.020
 03P  plan-1  C22  0.020
 03P  plan-1  C19  0.020
 03P  plan-1  C18  0.020
 03P  plan-1  C16  0.020
 03P  plan-1  O1   0.020
 03P  plan-1  H17  0.020
 03P  plan-1  H21  0.020
 03P  plan-1  H19  0.020
 03P  plan-1  H18  0.020
 03P  plan-2  C10  0.020
 03P  plan-2  C13  0.020
 03P  plan-2  C15  0.020
 03P  plan-2  O1   0.020
 03P  plan-2  C12  0.020
 03P  plan-2  CL   0.020
 03P  plan-2  C11  0.020
 03P  plan-2  C14  0.020
 03P  plan-2  H15  0.020
 03P  plan-2  H11  0.020
 03P  plan-2  H14  0.020
 03P  plan-2  N4   0.020
 03P  plan-3  N1   0.020
 03P  plan-3  C4   0.020
 03P  plan-3  C5   0.020
 03P  plan-3  C1   0.020
 03P  plan-3  C    0.020
 03P  plan-3  C3   0.020
 03P  plan-3  C2   0.020
 03P  plan-3  N    0.020
 03P  plan-3  N2   0.020
 03P  plan-3  H4   0.020
 03P  plan-3  H5   0.020
 03P  plan-3  H    0.020
 03P  plan-3  C6   0.020
 03P  plan-3  N4   0.020
 03P  plan-4  N3   0.020
 03P  plan-4  C7   0.020
 03P  plan-4  C8   0.020
 03P  plan-4  O    0.020
 03P  plan-4  C9   0.020
 03P  plan-4  HN3  0.020

