# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 01:12:36 2022
#   Inital geometry file: a 153 line input string
#   Ligand name: amino{3-[(2R,3R)-2-(methoxycarbonyl)-3-({[4-(1-oxidopyridin-4-yl)phenyl]carbonyl}amino)butyl]phenyl}methaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@H](Cc1cccc(c1)C(N)=[NH2+])[C@@H](C)NC(=O)c2ccc(cc2)c3cc[n+]([O-])cc3
#
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
 FXV  FXV  amino{3-[(2R,3R)-2-(methoxycarbonyl)-3-({[4-(1-oxidopyridin-4-yl)phenyl]carbonyl}amino)butyl]phenyl}methaniminium  ligand  60  33  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FXV
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
 FXV  C1    C  CR16   0  -0.408   6.6892   0.7584   1.1320
 FXV  C2    C  CR6    0   0.186   5.7986   0.5291   0.0848
 FXV  C3    C  CR16   0  -0.409   6.2239   0.9319  -1.1801
 FXV  C4    C  CR16   0  -0.000   7.4533   1.5169  -1.3643
 FXV  N1    N  NR6    1  -0.023   8.2996   1.7298  -0.3286
 FXV  C6    C  CR16   0  -0.000   7.9098   1.3492   0.9114
 FXV  C7    C  CR16   0  -0.278   2.1600  -0.3598  -0.2937
 FXV  C8    C  CR6    0  -0.047   1.9890  -1.3134   0.7074
 FXV  C9    C  CR16   0  -0.251   3.0742  -1.6400   1.5164
 FXV  C10   C  CR16   0  -0.300   4.3081  -1.0508   1.3100
 FXV  C11   C  CR6    0   0.109   4.4880  -0.1013   0.3015
 FXV  C12   C  CR16   0  -0.296   3.3922   0.2393  -0.4918
 FXV  N14   N  NH1    0  -0.659  -0.1504  -2.0777  -0.0762
 FXV  C15   C  CH1    0  -0.076  -1.5106  -2.5762  -0.0127
 FXV  C16   C  CH3    0  -0.663  -1.6427  -3.8791  -0.7879
 FXV  C17   C  CH1    0  -0.359  -2.4633  -1.4806  -0.5307
 FXV  C18   C  C      0   0.614  -2.1264  -0.1908   0.1872
 FXV  O19   O  O2     0  -0.442  -1.6082   0.7212  -0.6194
 FXV  C20   C  CH2    0  -0.515  -3.9382  -1.8341  -0.2909
 FXV  C23   C  CR16   0  -0.331  -5.3798   0.1463   0.2719
 FXV  C24   C  CR6    0   0.033  -6.1870   1.2184  -0.1014
 FXV  C25   C  CR16   0  -0.277  -6.4795   1.4451  -1.4432
 FXV  C26   C  CR16   0  -0.223  -5.9526   0.5955  -2.4028
 FXV  C27   C  CR16   0  -0.288  -5.1447  -0.4670  -2.0273
 FXV  C28   C  CR6    0   0.135  -4.8492  -0.7064  -0.6868
 FXV  N30   N  NH2    0  -0.761  -7.9279   2.6017   0.8074
 FXV  N31   N  NC2    1  -0.759  -5.9572   2.4303   1.9562
 FXV  O32   O  O      0  -0.442  -2.3051  -0.0163   1.3672
 FXV  C34   C  CH3    0  -0.430  -1.2314   1.9723  -0.0403
 FXV  O1    O  O     -1  -0.581   9.4310   2.2743  -0.5154
 FXV  H1    H  HCR6   0   0.290   6.4378   0.4995   2.1512
 FXV  H3    H  HCR6   0   0.289   5.6097   0.7774  -2.0567
 FXV  H4    H  HCR6   0   0.316   7.8146   1.8292  -2.3323
 FXV  H6    H  HCR6   0   0.315   8.6159   1.5490   1.7032
 FXV  H7    H  HCR6   0   0.260   1.3282  -0.0434  -0.9111
 FXV  H9    H  HCR6   0   0.266   2.9600  -2.3732   2.3032
 FXV  H10   H  HCR6   0   0.265   5.1420  -1.3490   1.9326
 FXV  H12   H  HCR6   0   0.267   3.4869   1.0004  -1.2551
 FXV  H14   H  HNH1   0   0.405   0.2198  -1.8878  -0.9951
 FXV  H15   H  HCH1   0   0.268  -1.7351  -2.7585   1.0387
 FXV  H161  H  HCH3   0   0.251  -0.9504  -4.6224  -0.3936
 FXV  H162  H  HCH3   0   0.244  -2.6477  -4.2898  -0.7072
 FXV  H163  H  HCH3   0   0.232  -1.4210  -3.7322  -1.8465
 FXV  H17   H  HCH1   0   0.275  -2.2981  -1.3454  -1.6045
 FXV  H201  H  HCH2   0   0.281  -4.1897  -2.7221  -0.8724
 FXV  H202  H  HCH2   0   0.265  -4.0877  -2.0894   0.7602
 FXV  H23   H  HCR6   0   0.280  -5.1802  -0.0499   1.3184
 FXV  H25   H  HCR6   0   0.282  -7.0866   2.2885  -1.7461
 FXV  H26   H  HCR6   0   0.276  -6.1685   0.7688  -3.4481
 FXV  H27   H  HCR6   0   0.268  -4.7388  -1.1229  -2.7884
 FXV  H301  H  HNH2   0   0.440  -8.3132   3.2660   1.4619
 FXV  H302  H  HNH2   0   0.448  -8.5455   2.2581   0.0898
 FXV  H311  H  HNC2   0   0.437  -4.9884   2.1570   1.9832
 FXV  H312  H  HNC2   0   0.441  -6.2898   2.9961   2.7228
 FXV  H341  H  HCH3   0   0.256  -0.8119   2.5613  -0.8499
 FXV  H342  H  HCH3   0   0.241  -2.0939   2.4915   0.3771
 FXV  H343  H  HCH3   0   0.240  -0.4819   1.8406   0.7395
 FXV  C13   C  C      0   0.533   0.6702  -1.9595   0.9856
 FXV  C29   C  C      0   0.584  -6.7159   2.1216   0.9326
 FXV  O33   O  O      0  -0.475   0.3812  -2.3388   2.1105

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
 FXV  C1   C2    aromatic  1.394  0.020  1.394
 FXV  C1   C6    aromatic  1.374  0.020  1.374
 FXV  C1   H1    single    0.930  0.020  1.080
 FXV  C2   C3    aromatic  1.394  0.020  1.394
 FXV  C2   C11   single    1.470  0.020  1.470
 FXV  C3   C4    aromatic  1.374  0.020  1.374
 FXV  C3   H3    single    0.930  0.020  1.080
 FXV  C4   N1    aromatic  1.354  0.020  1.354
 FXV  C4   H4    single    0.930  0.020  1.080
 FXV  N1   C6    aromatic  1.354  0.020  1.354
 FXV  N1   O1    single    1.269  0.020  1.269
 FXV  C6   H6    single    0.930  0.020  1.080
 FXV  C7   C8    aromatic  1.393  0.020  1.393
 FXV  C7   C12   aromatic  1.384  0.020  1.384
 FXV  C7   H7    single    0.930  0.020  1.080
 FXV  C8   C9    aromatic  1.392  0.020  1.392
 FXV  C8   C13   single    1.495  0.020  1.495
 FXV  C9   C10   aromatic  1.383  0.020  1.383
 FXV  C9   H9    single    0.930  0.020  1.080
 FXV  C10  C11   aromatic  1.397  0.020  1.397
 FXV  C10  H10   single    0.930  0.020  1.080
 FXV  C11  C12   aromatic  1.395  0.020  1.395
 FXV  C12  H12   single    0.930  0.020  1.080
 FXV  C13  N14   single    1.347  0.020  1.347
 FXV  C13  O33   double    1.222  0.020  1.222
 FXV  N14  C15   single    1.450  0.020  1.450
 FXV  N14  H14   single    0.860  0.020  1.020
 FXV  C15  C16   single    1.522  0.020  1.522
 FXV  C15  C17   single    1.542  0.020  1.542
 FXV  C15  H15   single    0.970  0.020  1.090
 FXV  C16  H161  single    0.970  0.020  1.090
 FXV  C16  H162  single    0.970  0.020  1.090
 FXV  C16  H163  single    0.970  0.020  1.090
 FXV  C17  C18   single    1.514  0.020  1.514
 FXV  C17  C20   single    1.536  0.020  1.536
 FXV  C17  H17   single    0.970  0.020  1.090
 FXV  C18  O19   single    1.323  0.020  1.323
 FXV  C18  O32   double    1.206  0.020  1.206
 FXV  O19  C34   single    1.429  0.020  1.429
 FXV  C20  C28   single    1.503  0.020  1.503
 FXV  C20  H201  single    0.970  0.020  1.090
 FXV  C20  H202  single    0.970  0.020  1.090
 FXV  C23  C24   aromatic  1.393  0.020  1.393
 FXV  C23  C28   aromatic  1.388  0.020  1.388
 FXV  C23  H23   single    0.930  0.020  1.080
 FXV  C24  C25   aromatic  1.392  0.020  1.392
 FXV  C24  C29   single    1.471  0.020  1.471
 FXV  C25  C26   aromatic  1.386  0.020  1.386
 FXV  C25  H25   single    0.930  0.020  1.080
 FXV  C26  C27   aromatic  1.387  0.020  1.387
 FXV  C26  H26   single    0.930  0.020  1.080
 FXV  C27  C28   aromatic  1.393  0.020  1.393
 FXV  C27  H27   single    0.930  0.020  1.080
 FXV  C29  N30   single    1.310  0.020  1.310
 FXV  C29  N31   double    1.311  0.020  1.311
 FXV  N30  H301  single    0.860  0.020  1.020
 FXV  N30  H302  single    0.860  0.020  1.020
 FXV  N31  H311  single    0.860  0.020  1.020
 FXV  N31  H312  single    0.860  0.020  1.020
 FXV  C34  H341  single    0.970  0.020  1.090
 FXV  C34  H342  single    0.970  0.020  1.090
 FXV  C34  H343  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
 FXV  H1    C1   C6    117.44  3.000
 FXV  H1    C1   C2    121.35  3.000
 FXV  C6    C1   C2    121.19  3.000
 FXV  C11   C2   C3    121.97  3.000
 FXV  C11   C2   C1    121.96  3.000
 FXV  C3    C2   C1    116.06  3.000
 FXV  H3    C3   C4    117.41  3.000
 FXV  H3    C3   C2    121.40  3.000
 FXV  C4    C3   C2    121.18  3.000
 FXV  H4    C4   N1    115.54  3.000
 FXV  H4    C4   C3    122.89  3.000
 FXV  N1    C4   C3    121.57  3.000
 FXV  O1    N1   C6    120.78  3.000
 FXV  O1    N1   C4    120.78  3.000
 FXV  C6    N1   C4    118.43  3.000
 FXV  H6    C6   N1    115.55  3.000
 FXV  H6    C6   C1    122.88  3.000
 FXV  N1    C6   C1    121.57  3.000
 FXV  H7    C7   C12   118.39  3.000
 FXV  H7    C7   C8    121.02  3.000
 FXV  C12   C7   C8    120.55  3.000
 FXV  C13   C8   C9    118.56  3.000
 FXV  C13   C8   C7    122.54  3.000
 FXV  C9    C8   C7    118.85  3.000
 FXV  H9    C9   C10   119.45  3.000
 FXV  H9    C9   C8    119.96  3.000
 FXV  C10   C9   C8    120.58  3.000
 FXV  H10   C10  C11   120.21  3.000
 FXV  H10   C10  C9    118.95  3.000
 FXV  C11   C10  C9    120.82  3.000
 FXV  C12   C11  C10   118.38  3.000
 FXV  C12   C11  C2    120.77  3.000
 FXV  C10   C11  C2    120.84  3.000
 FXV  H12   C12  C11   120.27  3.000
 FXV  H12   C12  C7    118.90  3.000
 FXV  C11   C12  C7    120.81  3.000
 FXV  H14   N14  C15   116.67  3.000
 FXV  H14   N14  C13   118.55  3.000
 FXV  C15   N14  C13   124.54  3.000
 FXV  H15   C15  C17   108.40  3.000
 FXV  H15   C15  C16   109.28  3.000
 FXV  C17   C15  C16   112.56  3.000
 FXV  H15   C15  N14   107.02  3.000
 FXV  C17   C15  N14   108.70  3.000
 FXV  C16   C15  N14   110.70  3.000
 FXV  H163  C16  H162  108.07  3.000
 FXV  H163  C16  H161  108.28  3.000
 FXV  H162  C16  H161  107.60  3.000
 FXV  H163  C16  C15   111.17  3.000
 FXV  H162  C16  C15   111.43  3.000
 FXV  H161  C16  C15   110.16  3.000
 FXV  H17   C17  C20   109.06  3.000
 FXV  H17   C17  C18   109.05  3.000
 FXV  C20   C17  C18   109.62  3.000
 FXV  H17   C17  C15   108.91  3.000
 FXV  C20   C17  C15   112.18  3.000
 FXV  C18   C17  C15   107.97  3.000
 FXV  O32   C18  O19   123.69  3.000
 FXV  O32   C18  C17   123.65  3.000
 FXV  O19   C18  C17   112.65  3.000
 FXV  C34   O19  C18   117.36  3.000
 FXV  H202  C20  H201  106.93  3.000
 FXV  H202  C20  C28   110.24  3.000
 FXV  H201  C20  C28   109.31  3.000
 FXV  H202  C20  C17   109.61  3.000
 FXV  H201  C20  C17   109.00  3.000
 FXV  C28   C20  C17   111.61  3.000
 FXV  H23   C23  C28   119.04  3.000
 FXV  H23   C23  C24   120.34  3.000
 FXV  C28   C23  C24   120.60  3.000
 FXV  C29   C24  C25   120.13  3.000
 FXV  C29   C24  C23   119.50  3.000
 FXV  C25   C24  C23   120.36  3.000
 FXV  H25   C25  C26   119.81  3.000
 FXV  H25   C25  C24   120.97  3.000
 FXV  C26   C25  C24   119.19  3.000
 FXV  H26   C26  C27   120.06  3.000
 FXV  H26   C26  C25   119.68  3.000
 FXV  C27   C26  C25   120.25  3.000
 FXV  H27   C27  C28   119.49  3.000
 FXV  H27   C27  C26   119.46  3.000
 FXV  C28   C27  C26   121.05  3.000
 FXV  C27   C28  C23   118.54  3.000
 FXV  C27   C28  C20   120.72  3.000
 FXV  C23   C28  C20   120.71  3.000
 FXV  H302  N30  H301  116.91  3.000
 FXV  H302  N30  C29   120.70  3.000
 FXV  H301  N30  C29   122.19  3.000
 FXV  H312  N31  H311  116.68  3.000
 FXV  H312  N31  C29   122.30  3.000
 FXV  H311  N31  C29   120.92  3.000
 FXV  H343  C34  H342  109.14  3.000
 FXV  H343  C34  H341  109.48  3.000
 FXV  H342  C34  H341  109.45  3.000
 FXV  H343  C34  O19   111.44  3.000
 FXV  H342  C34  O19   111.32  3.000
 FXV  H341  C34  O19   105.94  3.000
 FXV  O33   C13  N14   123.67  3.000
 FXV  O33   C13  C8    120.95  3.000
 FXV  N14   C13  C8    115.38  3.000
 FXV  N31   C29  N30   121.60  3.000
 FXV  N31   C29  C24   119.02  3.000
 FXV  N30   C29  C24   119.37  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
 FXV  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 FXV  CONST_04  C4    N1   C6   C1      0.00   0.0  0
 FXV  CONST_05  N1    C6   C1   C2      0.00   0.0  0
 FXV  CONST_06  N1    C4   C3   C2      0.00   0.0  0
 FXV  CONST_07  C9    C10  C11  C2    180.00   0.0  0
 FXV  CONST_08  C7    C12  C11  C2    180.00   0.0  0
 FXV  CONST_09  C6    C1   C2   C3      0.00   0.0  0
 FXV  CONST_12  C6    N1   C4   C3      0.00   0.0  0
 FXV  CONST_13  C11   C2   C3   C4    180.00   0.0  0
 FXV  CONST_14  C11   C2   C1   C6    180.00   0.0  0
 FXV  CONST_15  C10   C9   C8   C7      0.00   0.0  0
 FXV  CONST_16  C10   C11  C12  C7      0.00   0.0  0
 FXV  CONST_17  C11   C12  C7   C8      0.00   0.0  0
 FXV  CONST_18  C11   C10  C9   C8      0.00   0.0  0
 FXV  CONST_19  C12   C7   C8   C9      0.00   0.0  0
 FXV  CONST_20  C12   C11  C10  C9      0.00   0.0  0
 FXV  CONST_21  C26   C25  C24  C23     0.00   0.0  0
 FXV  CONST_22  C26   C27  C28  C23     0.00   0.0  0
 FXV  CONST_23  C27   C28  C23  C24     0.00   0.0  0
 FXV  CONST_24  C27   C26  C25  C24     0.00   0.0  0
 FXV  CONST_25  C28   C23  C24  C25     0.00   0.0  0
 FXV  CONST_26  C28   C27  C26  C25     0.00   0.0  0
 FXV  CONST_27  O1    N1   C6   C1    180.00   0.0  0
 FXV  CONST_28  O1    N1   C4   C3    180.00   0.0  0
 FXV  CONST_29  C13   C8   C9   C10   180.00   0.0  0
 FXV  CONST_30  C13   C8   C7   C12   180.00   0.0  0
 FXV  CONST_31  C24   C23  C28  C20   180.00   0.0  0
 FXV  CONST_32  C26   C27  C28  C20   180.00   0.0  0
 FXV  CONST_33  C29   C24  C25  C26   180.00   0.0  0
 FXV  CONST_34  C29   C24  C23  C28   180.00   0.0  0
 FXV  CONST_35  H3    C3   C2   C1    180.00   0.0  0
 FXV  CONST_36  H6    C6   C1   C2    180.00   0.0  0
 FXV  CONST_37  H4    C4   C3   C2    180.00   0.0  0
 FXV  CONST_38  H10   C10  C11  C2      0.00   0.0  0
 FXV  CONST_39  H12   C12  C11  C2      0.00   0.0  0
 FXV  CONST_40  H1    C1   C2   C3    180.00   0.0  0
 FXV  CONST_41  H9    C9   C8   C7    180.00   0.0  0
 FXV  CONST_42  H7    C7   C8   C9    180.00   0.0  0
 FXV  CONST_43  H25   C25  C24  C23   180.00   0.0  0
 FXV  CONST_44  H27   C27  C28  C23   180.00   0.0  0
 FXV  CONST_45  H26   C26  C25  C24   180.00   0.0  0
 FXV  CONST_46  H23   C23  C24  C25   180.00   0.0  0
 FXV  CONST_47  C15   N14  C13  C8    180.00   0.0  0
 FXV  CONST_48  H14   N14  C13  C8      0.00   0.0  0
 FXV  CONST_49  H301  N30  C29  C24   180.00   0.0  0
 FXV  CONST_50  H302  N30  C29  C24     0.00   0.0  0
 FXV  CONST_51  H311  N31  C29  C24     0.00   0.0  0
 FXV  CONST_52  H312  N31  C29  C24   180.00   0.0  0
 FXV  CONST_53  O33   C13  N14  C15     0.00   0.0  0
 FXV  Var_01    N14   C13  C8   C7     29.60  30.0  2
 FXV  Var_02    C23   C28  C20  C17  -100.48  30.0  2
 FXV  Var_03    N30   C29  C24  C23  -142.60  30.0  2
 FXV  Var_04    H341  C34  O19  C18   178.61  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
 FXV  chir_01  C15  N14  C16  C17  positiv
 FXV  chir_02  C17  C15  C18  C20  positiv

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
 FXV  plan-1  C1    0.020
 FXV  plan-1  C2    0.020
 FXV  plan-1  C3    0.020
 FXV  plan-1  C4    0.020
 FXV  plan-1  N1    0.020
 FXV  plan-1  C6    0.020
 FXV  plan-1  C11   0.020
 FXV  plan-1  O1    0.020
 FXV  plan-1  H1    0.020
 FXV  plan-1  H3    0.020
 FXV  plan-1  H4    0.020
 FXV  plan-1  H6    0.020
 FXV  plan-2  C2    0.020
 FXV  plan-2  C7    0.020
 FXV  plan-2  C8    0.020
 FXV  plan-2  C9    0.020
 FXV  plan-2  C10   0.020
 FXV  plan-2  C11   0.020
 FXV  plan-2  C12   0.020
 FXV  plan-2  H7    0.020
 FXV  plan-2  H9    0.020
 FXV  plan-2  H10   0.020
 FXV  plan-2  H12   0.020
 FXV  plan-2  C13   0.020
 FXV  plan-3  C20   0.020
 FXV  plan-3  C23   0.020
 FXV  plan-3  C24   0.020
 FXV  plan-3  C25   0.020
 FXV  plan-3  C26   0.020
 FXV  plan-3  C27   0.020
 FXV  plan-3  C28   0.020
 FXV  plan-3  H23   0.020
 FXV  plan-3  H25   0.020
 FXV  plan-3  H26   0.020
 FXV  plan-3  H27   0.020
 FXV  plan-3  C29   0.020
 FXV  plan-4  C8    0.020
 FXV  plan-4  N14   0.020
 FXV  plan-4  C15   0.020
 FXV  plan-4  H14   0.020
 FXV  plan-4  C13   0.020
 FXV  plan-4  O33   0.020
 FXV  plan-5  C24   0.020
 FXV  plan-5  N30   0.020
 FXV  plan-5  N31   0.020
 FXV  plan-5  H301  0.020
 FXV  plan-5  H302  0.020
 FXV  plan-5  H311  0.020
 FXV  plan-5  H312  0.020
 FXV  plan-5  C29   0.020
 FXV  plan-6  C17   0.020
 FXV  plan-6  C18   0.020
 FXV  plan-6  O19   0.020
 FXV  plan-6  O32   0.020

