# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 02:44:00 2022
#   Inital geometry file: a 172 line input string
#   Ligand name: N-(4-fluorobenzoyl)-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@H](N[P](O)(=O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)=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
 CTW  CTW  N-(4-fluorobenzoyl)-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline  peptide  64  40  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_CTW
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
 CTW  CBH  C  C      0   0.528  28.0478  51.4615  44.6313
 CTW  OAF  O  O      0  -0.492  28.1322  50.2866  44.2920
 CTW  CBJ  C  C      0  -0.045  28.9869  52.0247  45.6564
 CTW  CAP  C  C1     0  -0.253  30.1919  51.3612  45.8778
 CTW  CAN  C  C1     0  -0.398  31.1106  51.8348  46.8002
 CTW  CBI  C  C      0   0.528  30.8005  52.9759  47.5161
 CTW  FAM  F  F      0  -0.309  31.6823  53.4420  48.4113
 CTW  CAO  C  C1     0  -0.396  29.6068  53.6486  47.3404
 CTW  CAQ  C  C1     0  -0.276  28.7039  53.1661  46.4053
 CTW  NAZ  N  NH1    0  -0.643  27.1522  52.3225  44.1293
 CTW  CBL  C  CH1    0  -0.228  26.2926  52.0552  42.9963
 CTW  CBE  C  C      0   0.429  26.2467  53.3209  42.0928
 CTW  OAC  O  O      0  -0.591  25.6602  53.1807  41.0076
 CTW  CAX  C  CH2    0  -0.407  24.8679  51.6803  43.4144
 CTW  CAU  C  CH2    0  -0.565  24.7615  50.3694  44.1876
 CTW  CBG  C  C      0   0.546  23.3284  50.0842  44.5871
 CTW  OAE  O  O      0  -0.513  22.6750  50.8859  45.2470
 CTW  OAJ  O  OC    -1  -0.589  26.7786  54.3541  42.5454
 CTW  PBN  P  P      0   1.278  17.5265  43.7947  42.4672
 CTW  OAL  O  O      0  -0.813  18.5554  43.0856  41.6236
 CTW  OAG  O  OP    -1  -0.799  16.5882  42.9831  43.3145
 CTW  OBB  O  O2     0  -0.629  18.2995  44.8348  43.4955
 CTW  CAS  C  CH2    0  -0.124  19.5374  45.4106  43.1270
 CTW  CB   C  CH2    0  -0.480  21.2070  47.1700  43.7771
 CTW  CA   C  CH1    0  -0.125  21.4908  48.4726  44.5267
 CTW  C    C  C      0   0.399  21.3384  48.2573  46.0563
 CTW  OXT  O  OC    -1  -0.606  20.2371  48.5752  46.5452
 CTW  O    O  O      0  -0.604  22.3081  47.7404  46.6406
 CTW  N    N  NH1    0  -0.640  22.8193  48.9214  44.1617
 CTW  NBA  N  NH1    0  -0.796  16.6201  44.9376  41.5823
 CTW  CBM  C  CH1    0  -0.205  15.8215  44.4252  40.4716
 CTW  CBF  C  C      0   0.399  16.4722  44.7067  39.0940
 CTW  OAK  O  O      0  -0.612  15.9805  44.0999  38.1214
 CTW  CAW  C  CH2    0  -0.390  14.3995  45.0057  40.4989
 CTW  CAT  C  CH2    0  -0.579  14.3458  46.5186  40.3514
 CTW  CBC  C  C      0   0.403  12.9431  47.1526  40.4309
 CTW  OAA  O  O      0  -0.611  11.9600  46.4242  40.1821
 CTW  OAH  O  OC    -1  -0.626  12.9062  48.3702  40.7111
 CTW  OAD  O  OC    -1  -0.603  17.4012  45.5409  39.0615
 CTW  H26  H  H      0   0.267  30.4240  50.4661  45.3169
 CTW  H27  H  H      0   0.282  32.0514  51.3244  46.9592
 CTW  H28  H  H      0   0.284  29.3801  54.5301  47.9254
 CTW  H29  H  H      0   0.269  27.7628  53.6885  46.2920
 CTW  H25  H  HNH1   0   0.387  27.2931  53.3153  44.2669
 CTW  H23  H  HCH1   0   0.236  26.7193  51.2313  42.4170
 CTW  H21  H  HCH2   0   0.223  24.4482  52.4936  44.0123
 CTW  H22  H  HCH2   0   0.233  24.2650  51.6099  42.5069
 CTW  H19  H  HCH2   0   0.239  25.1781  49.5531  43.5933
 CTW  H20  H  HCH2   0   0.255  25.3508  50.4229  45.1069
 CTW  H10  H  HCH2   0   0.189  19.5384  45.7386  42.0796
 CTW  H11  H  HCH2   0   0.190  20.3488  44.6791  43.2253
 CTW  H12  H  HCH2   0   0.225  19.7162  46.2916  45.0665
 CTW  H13  H  HCH2   0   0.216  19.0599  47.3737  43.8494
 CTW  H14  H  HCH2   0   0.229  21.3389  47.3482  42.7039
 CTW  H15  H  HCH2   0   0.221  21.9588  46.4247  44.0595
 CTW  H16  H  HCH1   0   0.213  20.7636  49.2231  44.2015
 CTW  H18  H  HNH1   0   0.389  23.4231  48.2852  43.6662
 CTW  H8   H  HNH1   0   0.345  17.2171  45.6638  41.1945
 CTW  H6   H  HCH1   0   0.205  15.7164  43.3378  40.5661
 CTW  H4   H  HCH2   0   0.193  13.9332  44.7150  41.4456
 CTW  H5   H  HCH2   0   0.192  13.8100  44.5337  39.7107
 CTW  H2   H  HCH2   0   0.215  14.7756  46.8100  39.3847
 CTW  H3   H  HCH2   0   0.200  14.9865  46.9869  41.1036
 CTW  CAR  C  CH2    0  -0.462  19.8154  46.6019  44.0243

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
 CTW  OAK  CBF  deloc     1.247  0.020  1.247
 CTW  OAA  CBC  deloc     1.249  0.020  1.249
 CTW  CBC  OAH  deloc     1.250  0.020  1.250
 CTW  CBC  CAT  single    1.541  0.020  1.541
 CTW  CBF  OAD  deloc     1.249  0.020  1.249
 CTW  CBF  CBM  single    1.549  0.020  1.549
 CTW  OAC  CBE  deloc     1.242  0.020  1.242
 CTW  CAT  CAW  single    1.521  0.020  1.521
 CTW  CAW  CBM  single    1.536  0.020  1.536
 CTW  CBM  NBA  single    1.461  0.020  1.461
 CTW  CBE  CBL  single    1.556  0.020  1.556
 CTW  CBE  OAJ  deloc     1.247  0.020  1.247
 CTW  OAL  PBN  deloc     1.508  0.020  1.508
 CTW  CBL  CAX  single    1.531  0.020  1.531
 CTW  CBL  NAZ  single    1.447  0.020  1.447
 CTW  CAX  CAU  single    1.526  0.020  1.526
 CTW  NBA  PBN  single    1.706  0.020  1.706
 CTW  CAU  CBG  single    1.515  0.020  1.515
 CTW  N    CBG  single    1.339  0.020  1.339
 CTW  N    CA   single    1.458  0.019  1.458
 CTW  CB   CA   single    1.521  0.033  1.521
 CTW  CB   CAR  single    1.523  0.020  1.523
 CTW  CAS  CAR  single    1.517  0.020  1.517
 CTW  CAS  OBB  single    1.414  0.020  1.414
 CTW  PBN  OBB  single    1.654  0.020  1.654
 CTW  PBN  OAG  deloc     1.502  0.020  1.502
 CTW  OAF  CBH  double    1.226  0.020  1.226
 CTW  CBG  OAE  double    1.227  0.020  1.227
 CTW  CA   C    single    1.525  0.021  1.525
 CTW  NAZ  CBH  single    1.340  0.020  1.340
 CTW  CBH  CBJ  single    1.500  0.020  1.500
 CTW  C    O    deloc     1.231  0.020  1.231
 CTW  C    OXT  deloc     1.246  0.020  1.246
 CTW  CBJ  CAP  aromatic  1.393  0.020  1.393
 CTW  CBJ  CAQ  aromatic  1.394  0.020  1.394
 CTW  CAP  CAN  aromatic  1.385  0.020  1.385
 CTW  CAQ  CAO  aromatic  1.387  0.020  1.387
 CTW  CAN  CBI  aromatic  1.382  0.020  1.382
 CTW  CAO  CBI  aromatic  1.381  0.020  1.381
 CTW  CBI  FAM  single    1.340  0.020  1.340
 CTW  CAT  H2   single    0.970  0.020  1.090
 CTW  CAT  H3   single    0.970  0.020  1.090
 CTW  CAW  H4   single    0.970  0.020  1.090
 CTW  CAW  H5   single    0.970  0.020  1.090
 CTW  CBM  H6   single    0.970  0.020  1.090
 CTW  NBA  H8   single    0.890  0.020  1.040
 CTW  CAS  H10  single    0.970  0.020  1.090
 CTW  CAS  H11  single    0.970  0.020  1.090
 CTW  CAR  H12  single    0.970  0.020  1.090
 CTW  CAR  H13  single    0.970  0.020  1.090
 CTW  CB   H14  single    0.970  0.020  1.090
 CTW  CB   H15  single    0.970  0.020  1.090
 CTW  CA   H16  single    0.970  0.020  1.090
 CTW  N    H18  single    0.860  0.020  1.020
 CTW  CAU  H19  single    0.970  0.020  1.090
 CTW  CAU  H20  single    0.970  0.020  1.090
 CTW  CAX  H21  single    0.970  0.020  1.090
 CTW  CAX  H22  single    0.970  0.020  1.090
 CTW  CBL  H23  single    0.970  0.020  1.090
 CTW  NAZ  H25  single    0.890  0.020  1.040
 CTW  CAP  H26  single    0.930  0.020  1.080
 CTW  CAN  H27  single    0.930  0.020  1.080
 CTW  CAO  H28  single    0.930  0.020  1.080
 CTW  CAQ  H29  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
 CTW  NAZ  CBH  CBJ  115.67  3.000
 CTW  CBJ  CBH  OAF  120.40  3.000
 CTW  NAZ  CBH  OAF  123.93  3.000
 CTW  CAQ  CBJ  CAP  118.69  3.000
 CTW  CAQ  CBJ  CBH  123.19  3.000
 CTW  CAP  CBJ  CBH  118.11  3.000
 CTW  H26  CAP  CAN  119.07  3.000
 CTW  H26  CAP  CBJ  119.82  3.000
 CTW  CAN  CAP  CBJ  121.10  3.000
 CTW  H27  CAN  CBI  120.55  3.000
 CTW  H27  CAN  CAP  120.88  3.000
 CTW  CBI  CAN  CAP  118.57  3.000
 CTW  CAO  CBI  FAM  118.96  3.000
 CTW  FAM  CBI  CAN  119.04  3.000
 CTW  CAO  CBI  CAN  122.00  3.000
 CTW  H28  CAO  CAQ  120.78  3.000
 CTW  H28  CAO  CBI  120.60  3.000
 CTW  CAQ  CAO  CBI  118.62  3.000
 CTW  H29  CAQ  CAO  117.96  3.000
 CTW  H29  CAQ  CBJ  121.03  3.000
 CTW  CAO  CAQ  CBJ  121.00  3.000
 CTW  H25  NAZ  CBL  111.73  3.000
 CTW  H25  NAZ  CBH  119.10  3.000
 CTW  CBL  NAZ  CBH  124.87  3.000
 CTW  H23  CBL  CAX  108.85  3.000
 CTW  H23  CBL  CBE  108.46  3.000
 CTW  CAX  CBL  CBE  109.28  3.000
 CTW  H23  CBL  NAZ  108.79  3.000
 CTW  CAX  CBL  NAZ  112.59  3.000
 CTW  CBE  CBL  NAZ  108.78  3.000
 CTW  OAJ  CBE  OAC  127.76  3.000
 CTW  OAJ  CBE  CBL  116.79  3.000
 CTW  OAC  CBE  CBL  115.45  3.000
 CTW  H22  CAX  H21  106.89  3.000
 CTW  H22  CAX  CAU  109.12  3.000
 CTW  H21  CAX  CAU  109.59  3.000
 CTW  H22  CAX  CBL  107.62  3.000
 CTW  H21  CAX  CBL  108.92  3.000
 CTW  CAU  CAX  CBL  114.43  3.000
 CTW  H20  CAU  H19  106.77  3.000
 CTW  H20  CAU  CBG  107.31  3.000
 CTW  H19  CAU  CBG  111.32  3.000
 CTW  H20  CAU  CAX  110.28  3.000
 CTW  H19  CAU  CAX  109.86  3.000
 CTW  CBG  CAU  CAX  111.18  3.000
 CTW  N    CBG  OAE  122.41  3.000
 CTW  OAE  CBG  CAU  121.51  3.000
 CTW  N    CBG  CAU  116.07  3.000
 CTW  NBA  PBN  OBB   98.59  3.000
 CTW  OBB  PBN  OAG  106.31  3.000
 CTW  NBA  PBN  OAG  108.82  3.000
 CTW  OAG  PBN  OAL  119.19  3.000
 CTW  OBB  PBN  OAL  108.94  3.000
 CTW  NBA  PBN  OAL  112.79  3.000
 CTW  CAS  OBB  PBN  120.20  3.000
 CTW  H11  CAS  H10  106.51  3.000
 CTW  H11  CAS  CAR  109.58  3.000
 CTW  H10  CAS  CAR  109.24  3.000
 CTW  H11  CAS  OBB  110.65  3.000
 CTW  H10  CAS  OBB  111.78  3.000
 CTW  CAR  CAS  OBB  109.02  3.000
 CTW  H15  CB   H14  106.29  3.000
 CTW  H15  CB   CA   109.01  3.000
 CTW  H14  CB   CA   108.61  3.000
 CTW  H15  CB   CAR  109.35  3.000
 CTW  H14  CB   CAR  109.24  3.000
 CTW  CA   CB   CAR  114.05  3.000
 CTW  H16  CA   N    108.78  3.000
 CTW  H16  CA   C    108.82  3.000
 CTW  N    CA   C    111.00  2.800
 CTW  H16  CA   CB   108.37  3.000
 CTW  C    CA   CB   110.50  1.500
 CTW  N    CA   CB   110.40  1.500
 CTW  O    C    OXT  127.61  3.000
 CTW  OXT  C    CA   120.80  1.700
 CTW  O    C    CA   120.80  1.700
 CTW  H18  N    CA   118.54  3.000
 CTW  H18  N    CBG  118.48  3.000
 CTW  CA   N    CBG  122.52  3.000
 CTW  H8   NBA  CBM  106.35  3.000
 CTW  H8   NBA  PBN  111.36  3.000
 CTW  CBM  NBA  PBN  116.73  3.000
 CTW  H6   CBM  CAW  106.53  3.000
 CTW  H6   CBM  CBF  107.27  3.000
 CTW  CAW  CBM  CBF  109.63  3.000
 CTW  H6   CBM  NBA  109.56  3.000
 CTW  CAW  CBM  NBA  111.10  3.000
 CTW  CBF  CBM  NBA  112.50  3.000
 CTW  OAD  CBF  OAK  126.72  3.000
 CTW  OAD  CBF  CBM  117.18  3.000
 CTW  OAK  CBF  CBM  116.06  3.000
 CTW  H5   CAW  H4   106.23  3.000
 CTW  H5   CAW  CAT  109.94  3.000
 CTW  H4   CAW  CAT  109.45  3.000
 CTW  H5   CAW  CBM  108.88  3.000
 CTW  H4   CAW  CBM  108.02  3.000
 CTW  CAT  CAW  CBM  114.01  3.000
 CTW  H3   CAT  H2   105.23  3.000
 CTW  H3   CAT  CBC  108.76  3.000
 CTW  H2   CAT  CBC  107.01  3.000
 CTW  H3   CAT  CAW  109.80  3.000
 CTW  H2   CAT  CAW  109.62  3.000
 CTW  CBC  CAT  CAW  115.86  3.000
 CTW  OAH  CBC  OAA  126.14  3.000
 CTW  OAH  CBC  CAT  116.05  3.000
 CTW  OAA  CBC  CAT  117.79  3.000
 CTW  H13  CAR  H12  106.88  3.000
 CTW  H13  CAR  CB   109.99  3.000
 CTW  H12  CAR  CB   110.11  3.000
 CTW  H13  CAR  CAS  109.44  3.000
 CTW  H12  CAR  CAS  108.95  3.000
 CTW  CB   CAR  CAS  111.36  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
 CTW  CONST_01  CBI  CAN  CAP  CBJ     0.00   0.0  0
 CTW  CONST_02  CBI  CAO  CAQ  CBJ     0.00   0.0  0
 CTW  CONST_03  CAO  CAQ  CBJ  CAP     0.00   0.0  0
 CTW  CONST_04  CAO  CBI  CAN  CAP     0.00   0.0  0
 CTW  CONST_05  CAQ  CBJ  CAP  CAN     0.00   0.0  0
 CTW  CONST_06  CAQ  CAO  CBI  CAN     0.00   0.0  0
 CTW  CONST_07  CAN  CAP  CBJ  CBH   180.00   0.0  0
 CTW  CONST_08  CAO  CAQ  CBJ  CBH   180.00   0.0  0
 CTW  CONST_09  FAM  CBI  CAN  CAP   180.00   0.0  0
 CTW  CONST_10  CAQ  CAO  CBI  FAM   180.00   0.0  0
 CTW  CONST_11  H27  CAN  CAP  CBJ   180.00   0.0  0
 CTW  CONST_12  H28  CAO  CAQ  CBJ   180.00   0.0  0
 CTW  CONST_13  H29  CAQ  CBJ  CAP   180.00   0.0  0
 CTW  CONST_14  H26  CAP  CAN  CBI   180.00   0.0  0
 CTW  CONST_15  CBL  NAZ  CBH  CBJ   180.00   0.0  0
 CTW  CONST_17  CBL  NAZ  CBH  OAF     0.00   0.0  0
 CTW  CONST_18  CA   N    CBG  CAU   180.00   0.0  0
 CTW  CONST_19  CA   N    CBG  OAE     0.00   0.0  0
 CTW  CONST_20  H18  N    CBG  CAU     0.00   0.0  0
 CTW  Var_01    CAP  CBJ  CBH  OAF    20.97  30.0  2
 CTW  Var_02    CBG  CAU  CAX  CBL   178.88  30.0  3
 CTW  Var_03    N    CBG  CAU  CAX   122.74  30.0  3
 CTW  Var_04    CAR  CAS  OBB  PBN   163.39  30.0  1
 CTW  Var_05    CBM  NBA  PBN  OAL    61.61  30.0  2
 CTW  Var_06    CB   CAR  CAS  OBB   173.70  30.0  3
 CTW  Var_07    CA   CB   CAR  CAS   173.06  30.0  1
 CTW  Var_08    NBA  PBN  OBB  CAS   -88.79  30.0  1
 CTW  Var_09    CBC  CAT  CAW  CBM  -177.59  30.0  1
 CTW  Var_10    OAA  CBC  CAT  CAW   -22.29  30.0  2

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
 CTW  chir_01  CBL  CBE  CAX  NAZ  positiv
 CTW  chir_03  CA   N    CB   C    negativ
 CTW  chir_04  CBM  CBF  CAW  NBA  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
 CTW  plan-1  CBH  0.020
 CTW  plan-1  CBJ  0.020
 CTW  plan-1  CAP  0.020
 CTW  plan-1  CAN  0.020
 CTW  plan-1  CBI  0.020
 CTW  plan-1  FAM  0.020
 CTW  plan-1  CAO  0.020
 CTW  plan-1  CAQ  0.020
 CTW  plan-1  H26  0.020
 CTW  plan-1  H27  0.020
 CTW  plan-1  H28  0.020
 CTW  plan-1  H29  0.020
 CTW  plan-2  CBH  0.020
 CTW  plan-2  OAF  0.020
 CTW  plan-2  CBJ  0.020
 CTW  plan-2  NAZ  0.020
 CTW  plan-2  CBL  0.020
 CTW  plan-2  H25  0.020
 CTW  plan-3  CAU  0.020
 CTW  plan-3  CBG  0.020
 CTW  plan-3  OAE  0.020
 CTW  plan-3  CA   0.020
 CTW  plan-3  N    0.020
 CTW  plan-3  H18  0.020
 CTW  plan-4  CBL  0.020
 CTW  plan-4  CBE  0.020
 CTW  plan-4  OAC  0.020
 CTW  plan-4  OAJ  0.020
 CTW  plan-5  CA   0.020
 CTW  plan-5  C    0.020
 CTW  plan-5  OXT  0.020
 CTW  plan-5  O    0.020
 CTW  plan-6  CBM  0.020
 CTW  plan-6  CBF  0.020
 CTW  plan-6  OAK  0.020
 CTW  plan-6  OAD  0.020
 CTW  plan-7  CAT  0.020
 CTW  plan-7  CBC  0.020
 CTW  plan-7  OAA  0.020
 CTW  plan-7  OAH  0.020

