# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 21:18:21 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)CCNCc1oc(cc1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2
#
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
 FMM  FMM  N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine  ligand  66  40  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FMM
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
 FMM  C1    C   CH3   0  -0.786   4.6490   1.8562  -7.6746
 FMM  S2    S   S     0   1.186   4.1233   0.2749  -7.0561
 FMM  O3    O   OS    0  -0.689   4.2111  -0.7073  -8.1387
 FMM  O4    O   OS    0  -0.689   4.8556  -0.0079  -5.8202
 FMM  C5    C   CH2   0  -0.619   2.3948   0.5172  -6.6592
 FMM  C6    C   CH2   0  -0.259   1.7668  -0.7895  -6.1893
 FMM  N7    N   NH1   0  -0.597   0.3643  -0.5585  -5.9053
 FMM  C8    C   CH2   0  -0.377  -0.3463  -1.8016  -5.6339
 FMM  C9    C   CR5   0   0.363  -1.7965  -1.5663  -5.4239
 FMM  C10   C   CR15  0  -0.368  -2.8779  -1.6976  -6.2321
 FMM  C11   C   CR15  0  -0.366  -4.0047  -1.2750  -5.4739
 FMM  C12   C   CR5   0   0.399  -3.5286  -0.9127  -4.2500
 FMM  O13   O   O     0  -0.443  -2.1894  -1.0904  -4.2207
 FMM  C14   C   CR6   0   0.010  -4.1767  -0.4250  -3.0476
 FMM  C15   C   CR16  0  -0.309  -5.5538  -0.1044  -3.0857
 FMM  C16   C   CR16  0  -0.289  -6.2068   0.3395  -1.9721
 FMM  C17   C   CR66  0   0.230  -5.5214   0.4944  -0.7491
 FMM  N18   N   N     0  -0.455  -6.2067   0.9264   0.3407
 FMM  C19   C   CR16  0   0.045  -5.5166   1.0348   1.4389
 FMM  N20   N   N     0  -0.471  -4.2144   0.7775   1.6179
 FMM  C21   C   CR6   0   0.530  -3.5181   0.3664   0.5809
 FMM  N22   N   NH1   0  -0.778  -2.2007   0.1104   0.7253
 FMM  C23   C   CR6   0   0.345  -1.4191   0.1964   1.8859
 FMM  C24   C   CR16  0  -0.268  -1.8892  -0.0785   3.1647
 FMM  C25   C   CR16  0  -0.388  -1.0337  -0.0156   4.2555
 FMM  C26   C   CR6   0   0.451   0.3101   0.3082   4.1054
 FMM  O27   O   O2    0  -0.451   1.2045   0.3880   5.1021
 FMM  C28   C   CH2   0  -0.271   0.7755   0.0604   6.4178
 FMM  C29   C   CR6   0   0.113   1.9643   0.1942   7.3203
 FMM  C30   C   CR16  0  -0.311   2.0770   1.2711   8.1914
 FMM  C31   C   CR16  0  -0.225   3.1884   1.3924   9.0160
 FMM  C32   C   CR16  0  -0.415   4.2007   0.4454   8.9775
 FMM  C33   C   CR6   0   0.541   4.0692  -0.6163   8.1011
 FMM  F34   F   F     0  -0.315   5.0398  -1.5431   8.0576
 FMM  C35   C   CR16  0  -0.440   2.9758  -0.7618   7.2729
 FMM  C36   C   CR6   0  -0.146   0.7716   0.5699   2.8129
 FMM  CL3   CL  CL    0  -0.106   2.4369   0.9698   2.5849
 FMM  C38   C   CR16  0  -0.300  -0.0732   0.5244   1.7229
 FMM  C39   C   CR66  0   0.005  -4.1468   0.1874  -0.7038
 FMM  C40   C   CR16  0  -0.378  -3.4923  -0.2734  -1.8583
 FMM  H11A  H   HCH3  0   0.311   5.6997   1.7612  -7.9457
 FMM  H12   H   HCH3  0   0.295   4.0608   2.1203  -8.5502
 FMM  H13   H   HCH3  0   0.295   4.5316   2.6056  -6.8956
 FMM  H51   H   HCH2  0   0.300   2.3483   1.2895  -5.8890
 FMM  H52   H   HCH2  0   0.301   1.8992   0.8831  -7.5597
 FMM  H61   H   HCH2  0   0.248   1.8371  -1.5278  -6.9906
 FMM  H62   H   HCH2  0   0.227   2.3227  -1.1894  -5.3307
 FMM  HN7   H   HNH1  0   0.354   0.2894   0.0491  -5.0973
 FMM  H81   H   HCH2  0   0.260  -0.2424  -2.4510  -6.5053
 FMM  H82   H   HCH2  0   0.231   0.0704  -2.3554  -4.7796
 FMM  H10   H   HCR5  0   0.268  -2.8712  -2.0561  -7.2488
 FMM  H11   H   HCR5  0   0.265  -5.0322  -1.2583  -5.8001
 FMM  H15   H   HCR6  0   0.262  -6.1044  -0.2090  -4.0114
 FMM  H16   H   HCR6  0   0.268  -7.2612   0.5794  -2.0090
 FMM  H19   H   HCR6  0   0.253  -6.0465   1.3750   2.3227
 FMM  H22   H   HNH1  0   0.428  -1.6760  -0.0644  -0.1160
 FMM  H24   H   HCR6  0   0.282  -2.9205  -0.3436   3.3305
 FMM  H25   H   HCR6  0   0.296  -1.4428  -0.2354   5.2320
 FMM  H281  H   HCH2  0   0.254  -0.0251   0.7333   6.7405
 FMM  H282  H   HCH2  0   0.251   0.3858  -0.9626   6.4427
 FMM  H30   H   HCR6  0   0.262   1.2945   2.0181   8.2302
 FMM  H31   H   HCR6  0   0.272   3.2696   2.2315   9.6936
 FMM  H32   H   HCR6  0   0.283   5.0712   0.5269   9.6148
 FMM  H35   H   HCR6  0   0.278   2.9099  -1.6131   6.6064
 FMM  H38   H   HCR6  0   0.292   0.3177   0.7445   0.7373
 FMM  H40   H   HCR6  0   0.257  -2.4415  -0.5293  -1.8274

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
 FMM  C1   S2    single    1.777  0.020  1.777
 FMM  C1   H11A  single    0.970  0.020  1.090
 FMM  C1   H12   single    0.970  0.020  1.090
 FMM  C1   H13   single    0.970  0.020  1.090
 FMM  S2   O3    double    1.464  0.020  1.464
 FMM  S2   O4    double    1.464  0.020  1.464
 FMM  S2   C5    single    1.790  0.020  1.790
 FMM  C5   C6    single    1.524  0.020  1.524
 FMM  C5   H51   single    0.970  0.020  1.090
 FMM  C5   H52   single    0.970  0.020  1.090
 FMM  C6   N7    single    1.450  0.020  1.450
 FMM  C6   H61   single    0.970  0.020  1.090
 FMM  C6   H62   single    0.970  0.020  1.090
 FMM  N7   C8    single    1.457  0.020  1.457
 FMM  N7   HN7   single    0.890  0.020  1.040
 FMM  C8   C9    single    1.484  0.020  1.484
 FMM  C8   H81   single    0.970  0.020  1.090
 FMM  C8   H82   single    0.970  0.020  1.090
 FMM  C9   C10   aromatic  1.356  0.020  1.356
 FMM  C9   O13   aromatic  1.352  0.020  1.352
 FMM  C10  C11   aromatic  1.422  0.020  1.422
 FMM  C10  H10   single    0.930  0.020  1.080
 FMM  C11  C12   aromatic  1.362  0.020  1.362
 FMM  C11  H11   single    0.930  0.020  1.080
 FMM  C12  O13   aromatic  1.351  0.020  1.351
 FMM  C12  C14   single    1.450  0.020  1.450
 FMM  C14  C15   aromatic  1.414  0.020  1.414
 FMM  C14  C40   aromatic  1.380  0.020  1.380
 FMM  C15  C16   aromatic  1.365  0.020  1.365
 FMM  C15  H15   single    0.930  0.020  1.080
 FMM  C16  C17   aromatic  1.410  0.020  1.410
 FMM  C16  H16   single    0.930  0.020  1.080
 FMM  C17  N18   aromatic  1.358  0.020  1.358
 FMM  C17  C39   aromatic  1.409  0.020  1.409
 FMM  N18  C19   aromatic  1.302  0.020  1.302
 FMM  C19  N20   aromatic  1.339  0.020  1.339
 FMM  C19  H19   single    0.930  0.020  1.080
 FMM  N20  C21   aromatic  1.315  0.020  1.315
 FMM  C21  N22   single    1.350  0.020  1.350
 FMM  C21  C39   aromatic  1.441  0.020  1.441
 FMM  N22  C23   single    1.402  0.020  1.402
 FMM  N22  H22   single    0.860  0.020  1.020
 FMM  C23  C24   aromatic  1.390  0.020  1.390
 FMM  C23  C38   aromatic  1.395  0.020  1.395
 FMM  C24  C25   aromatic  1.388  0.020  1.388
 FMM  C24  H24   single    0.930  0.020  1.080
 FMM  C25  C26   aromatic  1.390  0.020  1.390
 FMM  C25  H25   single    0.930  0.020  1.080
 FMM  C26  O27   single    1.342  0.020  1.342
 FMM  C26  C36   aromatic  1.397  0.020  1.397
 FMM  O27  C28   single    1.422  0.020  1.422
 FMM  C28  C29   single    1.499  0.020  1.499
 FMM  C28  H281  single    0.970  0.020  1.090
 FMM  C28  H282  single    0.970  0.020  1.090
 FMM  C29  C30   aromatic  1.390  0.020  1.390
 FMM  C29  C35   aromatic  1.393  0.020  1.393
 FMM  C30  C31   aromatic  1.389  0.020  1.389
 FMM  C30  H30   single    0.930  0.020  1.080
 FMM  C31  C32   aromatic  1.387  0.020  1.387
 FMM  C31  H31   single    0.930  0.020  1.080
 FMM  C32  C33   aromatic  1.383  0.020  1.383
 FMM  C32  H32   single    0.930  0.020  1.080
 FMM  C33  F34   single    1.343  0.020  1.343
 FMM  C33  C35   aromatic  1.379  0.020  1.379
 FMM  C35  H35   single    0.930  0.020  1.080
 FMM  C36  CL3   single    1.728  0.020  1.728
 FMM  C36  C38   aromatic  1.380  0.020  1.380
 FMM  C38  H38   single    0.930  0.020  1.080
 FMM  C39  C40   aromatic  1.405  0.020  1.405
 FMM  C40  H40   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
 FMM  H13   C1   H12   110.56  3.000
 FMM  H13   C1   H11A  110.03  3.000
 FMM  H12   C1   H11A  110.03  3.000
 FMM  H13   C1   S2    109.39  3.000
 FMM  H12   C1   S2    109.65  3.000
 FMM  H11A  C1   S2    107.12  3.000
 FMM  C5    S2   O4    108.78  3.000
 FMM  C5    S2   O3    108.22  3.000
 FMM  O4    S2   O3    117.68  3.000
 FMM  C5    S2   C1    104.02  3.000
 FMM  O4    S2   C1    108.52  3.000
 FMM  O3    S2   C1    108.77  3.000
 FMM  H52   C5   H51   109.01  3.000
 FMM  H52   C5   C6    110.78  3.000
 FMM  H51   C5   C6    111.80  3.000
 FMM  H52   C5   S2    107.52  3.000
 FMM  H51   C5   S2    107.06  3.000
 FMM  C6    C5   S2    110.50  3.000
 FMM  H62   C6   H61   107.15  3.000
 FMM  H62   C6   N7    113.24  3.000
 FMM  H61   C6   N7    108.29  3.000
 FMM  H62   C6   C5    110.17  3.000
 FMM  H61   C6   C5    109.09  3.000
 FMM  N7    C6   C5    108.82  3.000
 FMM  HN7   N7   C8    109.07  3.000
 FMM  HN7   N7   C6    108.86  3.000
 FMM  C8    N7   C6    111.86  3.000
 FMM  H82   C8   H81   106.52  3.000
 FMM  H82   C8   C9    109.88  3.000
 FMM  H81   C8   C9    107.48  3.000
 FMM  H82   C8   N7    112.91  3.000
 FMM  H81   C8   N7    108.20  3.000
 FMM  C9    C8   N7    111.57  3.000
 FMM  O13   C9   C10   109.42  3.000
 FMM  O13   C9   C8    117.75  3.000
 FMM  C10   C9   C8    132.79  3.000
 FMM  H10   C10  C11   127.33  3.000
 FMM  H10   C10  C9    126.10  3.000
 FMM  C11   C10  C9    106.57  3.000
 FMM  H11   C11  C12   126.92  3.000
 FMM  H11   C11  C10   126.75  3.000
 FMM  C12   C11  C10   106.32  3.000
 FMM  C14   C12  O13   117.98  3.000
 FMM  C14   C12  C11   132.69  3.000
 FMM  O13   C12  C11   109.32  3.000
 FMM  C12   O13  C9    108.36  3.000
 FMM  C40   C14  C15   118.75  3.000
 FMM  C40   C14  C12   121.98  3.000
 FMM  C15   C14  C12   119.27  3.000
 FMM  H15   C15  C16   119.07  3.000
 FMM  H15   C15  C14   119.77  3.000
 FMM  C16   C15  C14   121.16  3.000
 FMM  H16   C16  C17   118.61  3.000
 FMM  H16   C16  C15   120.69  3.000
 FMM  C17   C16  C15   120.70  3.000
 FMM  C39   C17  N18   122.40  3.000
 FMM  C39   C17  C16   118.55  3.000
 FMM  N18   C17  C16   119.05  3.000
 FMM  C19   N18  C17   115.85  3.000
 FMM  H19   C19  N20   115.22  3.000
 FMM  H19   C19  N18   117.02  3.000
 FMM  N20   C19  N18   127.76  3.000
 FMM  C21   N20  C19   118.00  3.000
 FMM  C39   C21  N22   119.83  3.000
 FMM  C39   C21  N20   120.72  3.000
 FMM  N22   C21  N20   119.45  3.000
 FMM  H22   N22  C23   114.33  3.000
 FMM  H22   N22  C21   116.88  3.000
 FMM  C23   N22  C21   128.40  3.000
 FMM  C38   C23  C24   118.71  3.000
 FMM  C38   C23  N22   117.11  3.000
 FMM  C24   C23  N22   124.12  3.000
 FMM  H24   C24  C25   118.70  3.000
 FMM  H24   C24  C23   120.92  3.000
 FMM  C25   C24  C23   120.38  3.000
 FMM  H25   C25  C26   120.69  3.000
 FMM  H25   C25  C24   117.87  3.000
 FMM  C26   C25  C24   121.43  3.000
 FMM  C36   C26  O27   117.12  3.000
 FMM  C36   C26  C25   117.57  3.000
 FMM  O27   C26  C25   125.31  3.000
 FMM  C28   O27  C26   118.20  3.000
 FMM  H282  C28  H281  107.90  3.000
 FMM  H282  C28  C29   110.61  3.000
 FMM  H281  C28  C29   110.35  3.000
 FMM  H282  C28  O27   110.09  3.000
 FMM  H281  C28  O27   110.60  3.000
 FMM  C29   C28  O27   107.30  3.000
 FMM  C35   C29  C30   119.63  3.000
 FMM  C35   C29  C28   119.63  3.000
 FMM  C30   C29  C28   120.73  3.000
 FMM  H30   C30  C31   119.78  3.000
 FMM  H30   C30  C29   119.91  3.000
 FMM  C31   C30  C29   120.30  3.000
 FMM  H31   C31  C32   119.50  3.000
 FMM  H31   C31  C30   119.97  3.000
 FMM  C32   C31  C30   120.52  3.000
 FMM  H32   C32  C33   120.51  3.000
 FMM  H32   C32  C31   121.30  3.000
 FMM  C33   C32  C31   118.20  3.000
 FMM  C35   C33  F34   118.73  3.000
 FMM  C35   C33  C32   122.47  3.000
 FMM  F34   C33  C32   118.80  3.000
 FMM  H35   C35  C33   120.04  3.000
 FMM  H35   C35  C29   121.09  3.000
 FMM  C33   C35  C29   118.87  3.000
 FMM  C38   C36  CL3   119.57  3.000
 FMM  C38   C36  C26   121.49  3.000
 FMM  CL3   C36  C26   118.94  3.000
 FMM  H38   C38  C36   119.42  3.000
 FMM  H38   C38  C23   120.17  3.000
 FMM  C36   C38  C23   120.41  3.000
 FMM  C40   C39  C21   124.75  3.000
 FMM  C40   C39  C17   119.96  3.000
 FMM  C21   C39  C17   115.28  3.000
 FMM  H40   C40  C39   120.43  3.000
 FMM  H40   C40  C14   118.69  3.000
 FMM  C39   C40  C14   120.87  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
 FMM  CONST_01  C12   C11  C10  C9      0.00   0.0  0
 FMM  CONST_02  C11   C12  O13  C9      0.00   0.0  0
 FMM  CONST_03  C14   C12  O13  C9    180.00   0.0  0
 FMM  CONST_04  C12   O13  C9   C10     0.00   0.0  0
 FMM  CONST_05  O13   C12  C11  C10     0.00   0.0  0
 FMM  CONST_06  C14   C12  C11  C10   180.00   0.0  0
 FMM  CONST_07  O13   C9   C10  C11     0.00   0.0  0
 FMM  CONST_08  C15   C14  C12  C11     0.00   0.0  0
 FMM  CONST_09  C40   C14  C12  C11   180.00   0.0  0
 FMM  CONST_10  C16   C15  C14  C12   180.00   0.0  0
 FMM  CONST_11  C39   C40  C14  C12   180.00   0.0  0
 FMM  CONST_12  C15   C14  C12  O13   180.00   0.0  0
 FMM  CONST_13  C40   C14  C12  O13     0.00   0.0  0
 FMM  CONST_14  C17   C16  C15  C14     0.00   0.0  0
 FMM  CONST_15  C17   C39  C40  C14     0.00   0.0  0
 FMM  CONST_16  C21   C39  C40  C14   180.00   0.0  0
 FMM  CONST_17  C39   C40  C14  C15     0.00   0.0  0
 FMM  CONST_18  N18   C17  C16  C15   180.00   0.0  0
 FMM  CONST_19  C39   C17  C16  C15     0.00   0.0  0
 FMM  CONST_20  C40   C14  C15  C16     0.00   0.0  0
 FMM  CONST_21  C19   N18  C17  C16   180.00   0.0  0
 FMM  CONST_22  C21   C39  C17  C16   180.00   0.0  0
 FMM  CONST_23  C40   C39  C17  C16     0.00   0.0  0
 FMM  CONST_24  N20   C19  N18  C17     0.00   0.0  0
 FMM  CONST_25  N20   C21  C39  C17     0.00   0.0  0
 FMM  CONST_26  C21   C39  C17  N18     0.00   0.0  0
 FMM  CONST_27  C40   C39  C17  N18   180.00   0.0  0
 FMM  CONST_28  C21   N20  C19  N18     0.00   0.0  0
 FMM  CONST_29  C39   C17  N18  C19     0.00   0.0  0
 FMM  CONST_30  C39   C21  N20  C19     0.00   0.0  0
 FMM  CONST_31  C40   C39  C21  N20   180.00   0.0  0
 FMM  CONST_32  C26   C25  C24  C23     0.00   0.0  0
 FMM  CONST_33  C26   C36  C38  C23     0.00   0.0  0
 FMM  CONST_34  C36   C38  C23  C24     0.00   0.0  0
 FMM  CONST_35  C36   C26  C25  C24     0.00   0.0  0
 FMM  CONST_36  C38   C23  C24  C25     0.00   0.0  0
 FMM  CONST_37  C38   C36  C26  C25     0.00   0.0  0
 FMM  CONST_38  C32   C31  C30  C29     0.00   0.0  0
 FMM  CONST_39  C32   C33  C35  C29     0.00   0.0  0
 FMM  CONST_40  C33   C35  C29  C30     0.00   0.0  0
 FMM  CONST_41  C33   C32  C31  C30     0.00   0.0  0
 FMM  CONST_42  C35   C29  C30  C31     0.00   0.0  0
 FMM  CONST_43  C35   C33  C32  C31     0.00   0.0  0
 FMM  CONST_44  C11   C10  C9   C8    180.00   0.0  0
 FMM  CONST_45  C12   O13  C9   C8    180.00   0.0  0
 FMM  CONST_46  N22   C21  C39  C17   180.00   0.0  0
 FMM  CONST_47  N22   C21  N20  C19   180.00   0.0  0
 FMM  CONST_48  C40   C39  C21  N22     0.00   0.0  0
 FMM  CONST_49  C25   C24  C23  N22   180.00   0.0  0
 FMM  CONST_50  C36   C38  C23  N22   180.00   0.0  0
 FMM  CONST_51  CL3   C36  C38  C23   180.00   0.0  0
 FMM  CONST_52  O27   C26  C25  C24   180.00   0.0  0
 FMM  CONST_53  CL3   C36  C26  C25   180.00   0.0  0
 FMM  CONST_54  C38   C36  C26  O27   180.00   0.0  0
 FMM  CONST_55  C31   C30  C29  C28   180.00   0.0  0
 FMM  CONST_56  C33   C35  C29  C28   180.00   0.0  0
 FMM  CONST_57  F34   C33  C35  C29   180.00   0.0  0
 FMM  CONST_58  F34   C33  C32  C31   180.00   0.0  0
 FMM  CONST_59  H11   C11  C10  C9    180.00   0.0  0
 FMM  CONST_60  H10   C10  C11  C12   180.00   0.0  0
 FMM  CONST_61  H15   C15  C14  C12     0.00   0.0  0
 FMM  CONST_62  H40   C40  C14  C12     0.00   0.0  0
 FMM  CONST_63  H16   C16  C15  C14   180.00   0.0  0
 FMM  CONST_64  H19   C19  N18  C17   180.00   0.0  0
 FMM  CONST_65  H25   C25  C24  C23   180.00   0.0  0
 FMM  CONST_66  H38   C38  C23  C24   180.00   0.0  0
 FMM  CONST_67  H24   C24  C25  C26   180.00   0.0  0
 FMM  CONST_68  H31   C31  C30  C29   180.00   0.0  0
 FMM  CONST_69  H35   C35  C29  C30   180.00   0.0  0
 FMM  CONST_70  H32   C32  C31  C30   180.00   0.0  0
 FMM  CONST_71  H30   C30  C31  C32   180.00   0.0  0
 FMM  Var_01    C23   N22  C21  N20     1.40  30.0  2
 FMM  Var_02    C24   C23  N22  C21    33.26  30.0  2
 FMM  Var_03    C10   C9   C8   N7     99.33  30.0  2
 FMM  Var_04    C29   C28  O27  C26   178.46  30.0  3
 FMM  Var_05    C30   C29  C28  O27   105.91  30.0  2
 FMM  Var_06    C36   C26  O27  C28  -176.88  30.0  3
 FMM  Var_07    C9    C8   N7   C6   -176.61  30.0  3
 FMM  Var_08    C6    C5   S2   C1    176.51  30.0  3
 FMM  Var_09    N7    C6   C5   S2   -178.82  30.0  3
 FMM  Var_10    C8    N7   C6   C5    171.84  30.0  3
 FMM  Var_11    H11A  C1   S2   O3    -64.12  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
 FMM  plan-1  C8   0.020
 FMM  plan-1  C9   0.020
 FMM  plan-1  C10  0.020
 FMM  plan-1  C11  0.020
 FMM  plan-1  C12  0.020
 FMM  plan-1  O13  0.020
 FMM  plan-1  C14  0.020
 FMM  plan-1  H10  0.020
 FMM  plan-1  H11  0.020
 FMM  plan-2  N22  0.020
 FMM  plan-2  C23  0.020
 FMM  plan-2  C24  0.020
 FMM  plan-2  C25  0.020
 FMM  plan-2  C26  0.020
 FMM  plan-2  O27  0.020
 FMM  plan-2  C36  0.020
 FMM  plan-2  CL3  0.020
 FMM  plan-2  C38  0.020
 FMM  plan-2  H24  0.020
 FMM  plan-2  H25  0.020
 FMM  plan-2  H38  0.020
 FMM  plan-3  C28  0.020
 FMM  plan-3  C29  0.020
 FMM  plan-3  C30  0.020
 FMM  plan-3  C31  0.020
 FMM  plan-3  C32  0.020
 FMM  plan-3  C33  0.020
 FMM  plan-3  F34  0.020
 FMM  plan-3  C35  0.020
 FMM  plan-3  H30  0.020
 FMM  plan-3  H31  0.020
 FMM  plan-3  H32  0.020
 FMM  plan-3  H35  0.020
 FMM  plan-4  C12  0.020
 FMM  plan-4  C14  0.020
 FMM  plan-4  C15  0.020
 FMM  plan-4  C16  0.020
 FMM  plan-4  C17  0.020
 FMM  plan-4  N18  0.020
 FMM  plan-4  C19  0.020
 FMM  plan-4  N20  0.020
 FMM  plan-4  C21  0.020
 FMM  plan-4  N22  0.020
 FMM  plan-4  C39  0.020
 FMM  plan-4  C40  0.020
 FMM  plan-4  H15  0.020
 FMM  plan-4  H16  0.020
 FMM  plan-4  H19  0.020
 FMM  plan-4  H40  0.020

