# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 07:12:36 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: (4S)-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1C[C@@H](CN1)n2cc(nn2)c3ccc(F)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
 RT0  RT0  (4S)-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-L-proline  L-peptide  33  20  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RT0
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
 RT0  F35   F  F     0  -0.313  -6.3850  -1.5134   0.1099
 RT0  C32   C  CR6   0   0.517  -5.1652  -0.9538   0.0918
 RT0  C31   C  CR16  0  -0.395  -5.0432   0.3953   0.3618
 RT0  C30   C  CR16  0  -0.270  -3.7818   0.9679   0.3384
 RT0  C33   C  CR16  0  -0.392  -4.0688  -1.7435  -0.1968
 RT0  C34   C  CR16  0  -0.318  -2.8140  -1.1559  -0.2157
 RT0  C29   C  CR6   0   0.050  -2.6503   0.2039   0.0491
 RT0  C27   C  CR5   0   0.166  -1.3271   0.8214   0.0224
 RT0  N26   N  N     0  -0.324  -1.1264   2.1300   0.3029
 RT0  N25   N  N     0  -0.087   0.1251   2.4038   0.1958
 RT0  C28   C  CR15  0  -0.087  -0.1011   0.2730  -0.2742
 RT0  N24   N  NR5   0  -0.274   0.7581   1.2979  -0.1519
 RT0  C22   C  CH1   0  -0.116   2.1939   1.3022  -0.3478
 RT0  C21   C  CH2   0  -0.323   2.6362   0.7731  -1.7425
 RT0  C23   C  CH2   0  -0.469   2.9451   0.4221   0.6533
 RT0  C8    C  CH1   0  -0.219   4.1416  -0.0517  -0.1901
 RT0  C6    C  C     0   0.538   4.7928  -1.2809   0.3872
 RT0  O7    O  O     0  -0.432   4.7118  -2.3846  -0.0888
 RT0  N9    N  NH1   0  -0.577   3.6148  -0.2833  -1.5210
 RT0  H31   H  HCR6  0   0.282  -5.9174   0.9925   0.5855
 RT0  H33   H  HCR6  0   0.284  -4.1890  -2.7992  -0.4011
 RT0  H30   H  HCR6  0   0.266  -3.6804   2.0247   0.5451
 RT0  H34   H  HCR6  0   0.258  -1.9567  -1.7778  -0.4395
 RT0  H28   H  HCR5  0   0.313   0.2082  -0.7195  -0.5552
 RT0  H22   H  HCH1  0   0.307   2.4943   2.3423  -0.2301
 RT0  H211  H  HCH2  0   0.266   1.7982   0.3971  -2.3292
 RT0  H212  H  HCH2  0   0.257   3.0813   1.5945  -2.3059
 RT0  H231  H  HCH2  0   0.280   3.2285   0.9621   1.5548
 RT0  H232  H  HCH2  0   0.266   2.3373  -0.4370   0.9512
 RT0  H8    H  HCH1  0   0.293   4.8876   0.7504  -0.2309
 RT0  H1    H  HNH1  0   0.353   3.1538  -1.1850  -1.5450
 RT0  OXT   O  OH1   0  -0.588   5.4396  -1.0032   1.5086
 RT0  HXT   H  HOH1  0   0.487   5.8161  -1.8116   1.8888

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
 RT0  F35  C32   single    1.342  0.020  1.342
 RT0  C32  C31   aromatic  1.381  0.020  1.381
 RT0  C32  C33   aromatic  1.382  0.020  1.382
 RT0  C31  C30   aromatic  1.386  0.020  1.386
 RT0  C30  C29   aromatic  1.396  0.020  1.396
 RT0  C33  C34   aromatic  1.386  0.020  1.386
 RT0  C34  C29   aromatic  1.395  0.020  1.395
 RT0  C29  C27   single    1.460  0.020  1.460
 RT0  C27  N26   aromatic  1.353  0.020  1.353
 RT0  C27  C28   aromatic  1.375  0.020  1.375
 RT0  N26  N25   aromatic  1.286  0.020  1.286
 RT0  N25  N24   aromatic  1.321  0.020  1.321
 RT0  C28  N24   aromatic  1.343  0.020  1.343
 RT0  N24  C22   single    1.449  0.020  1.449
 RT0  C22  C21   single    1.556  0.020  1.556
 RT0  C22  C23   single    1.530  0.020  1.530
 RT0  C21  N9    single    1.457  0.020  1.457
 RT0  C23  C8    single    1.539  0.020  1.539
 RT0  C8   C6    single    1.506  0.020  1.506
 RT0  C8   N9    single    1.450  0.020  1.450
 RT0  C6   O7    double    1.205  0.020  1.205
 RT0  C31  H31   single    0.930  0.020  1.080
 RT0  C33  H33   single    0.930  0.020  1.080
 RT0  C30  H30   single    0.930  0.020  1.080
 RT0  C34  H34   single    0.930  0.020  1.080
 RT0  C28  H28   single    0.930  0.020  1.080
 RT0  C22  H22   single    0.970  0.020  1.090
 RT0  C21  H211  single    0.970  0.020  1.090
 RT0  C21  H212  single    0.970  0.020  1.090
 RT0  C23  H231  single    0.970  0.020  1.090
 RT0  C23  H232  single    0.970  0.020  1.090
 RT0  C8   H8    single    0.970  0.020  1.090
 RT0  N9   H1    single    0.890  0.020  1.040
 RT0  C6   OXT   single    1.324  0.020  1.324
 RT0  OXT  HXT   single    0.850  0.020  0.980

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
 RT0  C33   C32  C31   121.94  3.000
 RT0  C33   C32  F35   119.06  3.000
 RT0  C31   C32  F35   119.00  3.000
 RT0  H31   C31  C30   120.73  3.000
 RT0  H31   C31  C32   120.54  3.000
 RT0  C30   C31  C32   118.73  3.000
 RT0  H30   C30  C29   119.90  3.000
 RT0  H30   C30  C31   119.07  3.000
 RT0  C29   C30  C31   121.03  3.000
 RT0  H33   C33  C34   120.78  3.000
 RT0  H33   C33  C32   120.59  3.000
 RT0  C34   C33  C32   118.63  3.000
 RT0  H34   C34  C29   120.42  3.000
 RT0  H34   C34  C33   118.45  3.000
 RT0  C29   C34  C33   121.13  3.000
 RT0  C27   C29  C34   121.00  3.000
 RT0  C27   C29  C30   120.46  3.000
 RT0  C34   C29  C30   118.54  3.000
 RT0  C28   C27  N26   107.34  3.000
 RT0  C28   C27  C29   130.01  3.000
 RT0  N26   C27  C29   122.64  3.000
 RT0  N25   N26  C27   109.46  3.000
 RT0  N24   N25  N26   108.06  3.000
 RT0  H28   C28  N24   122.92  3.000
 RT0  H28   C28  C27   132.82  3.000
 RT0  N24   C28  C27   104.26  3.000
 RT0  C22   N24  C28   128.60  3.000
 RT0  C22   N24  N25   120.53  3.000
 RT0  C28   N24  N25   110.88  3.000
 RT0  H22   C22  C23   110.07  3.000
 RT0  H22   C22  C21   110.07  3.000
 RT0  C23   C22  C21   104.56  3.000
 RT0  H22   C22  N24   105.16  3.000
 RT0  C23   C22  N24   113.35  3.000
 RT0  C21   C22  N24   113.69  3.000
 RT0  H212  C21  H211  107.18  3.000
 RT0  H212  C21  N9    110.51  3.000
 RT0  H211  C21  N9    110.38  3.000
 RT0  H212  C21  C22   108.84  3.000
 RT0  H211  C21  C22   112.41  3.000
 RT0  N9    C21  C22   107.53  3.000
 RT0  H232  C23  H231  107.99  3.000
 RT0  H232  C23  C8    109.85  3.000
 RT0  H231  C23  C8    113.84  3.000
 RT0  H232  C23  C22   110.93  3.000
 RT0  H231  C23  C22   112.61  3.000
 RT0  C8    C23  C22   101.55  3.000
 RT0  H8    C8   N9    109.27  3.000
 RT0  H8    C8   C6    108.50  3.000
 RT0  N9    C8   C6    112.24  3.000
 RT0  H8    C8   C23   108.93  3.000
 RT0  N9    C8   C23   105.65  3.000
 RT0  C6    C8   C23   112.17  3.000
 RT0  OXT   C6   O7    124.04  3.000
 RT0  OXT   C6   C8    111.39  3.000
 RT0  O7    C6   C8    124.55  3.000
 RT0  H1    N9   C8    109.23  3.000
 RT0  H1    N9   C21   109.64  3.000
 RT0  C8    N9   C21   105.53  3.000
 RT0  HXT   OXT  C6    110.30  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
 RT0  CONST_01  C29  C30  C31  C32    0.00   0.0  0
 RT0  CONST_02  C29  C34  C33  C32    0.00   0.0  0
 RT0  CONST_03  C34  C33  C32  C31    0.00   0.0  0
 RT0  CONST_04  C34  C29  C30  C31    0.00   0.0  0
 RT0  CONST_05  C27  C29  C30  C31  180.00   0.0  0
 RT0  CONST_06  C33  C32  C31  C30    0.00   0.0  0
 RT0  CONST_07  C33  C34  C29  C30    0.00   0.0  0
 RT0  CONST_08  N26  C27  C29  C30    0.00   0.0  0
 RT0  CONST_09  C28  C27  C29  C30  180.00   0.0  0
 RT0  CONST_10  C27  C29  C34  C33  180.00   0.0  0
 RT0  CONST_11  N26  C27  C29  C34  180.00   0.0  0
 RT0  CONST_12  C28  C27  C29  C34    0.00   0.0  0
 RT0  CONST_13  N25  N26  C27  C29  180.00   0.0  0
 RT0  CONST_14  N24  C28  C27  C29  180.00   0.0  0
 RT0  CONST_15  N24  N25  N26  C27    0.00   0.0  0
 RT0  CONST_16  N25  N24  C28  C27    0.00   0.0  0
 RT0  CONST_17  N24  C28  C27  N26    0.00   0.0  0
 RT0  CONST_18  C28  N24  N25  N26    0.00   0.0  0
 RT0  CONST_19  C28  C27  N26  N25    0.00   0.0  0
 RT0  CONST_20  C22  N24  C28  C27  180.00   0.0  0
 RT0  CONST_21  C22  N24  N25  N26  180.00   0.0  0
 RT0  CONST_22  C30  C31  C32  F35  180.00   0.0  0
 RT0  CONST_23  C34  C33  C32  F35  180.00   0.0  0
 RT0  CONST_24  H30  C30  C31  C32  180.00   0.0  0
 RT0  CONST_25  H34  C34  C33  C32  180.00   0.0  0
 RT0  CONST_26  H33  C33  C32  C31  180.00   0.0  0
 RT0  CONST_27  H31  C31  C32  C33  180.00   0.0  0
 RT0  CONST_28  H28  C28  C27  C29    0.00   0.0  0
 RT0  CONST_29  HXT  OXT  C6   C8   180.00   0.0  0
 RT0  Var_01    C8   N9   C21  C22  -21.56  30.0  1

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
 RT0  chir_01  C22  N24  C21  C23  positiv
 RT0  chir_02  C8   N9   C6   C23  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
 RT0  plan-1  C29  0.020
 RT0  plan-1  C27  0.020
 RT0  plan-1  N26  0.020
 RT0  plan-1  N25  0.020
 RT0  plan-1  C28  0.020
 RT0  plan-1  N24  0.020
 RT0  plan-1  C22  0.020
 RT0  plan-1  H28  0.020
 RT0  plan-2  F35  0.020
 RT0  plan-2  C32  0.020
 RT0  plan-2  C31  0.020
 RT0  plan-2  C30  0.020
 RT0  plan-2  C33  0.020
 RT0  plan-2  C34  0.020
 RT0  plan-2  C29  0.020
 RT0  plan-2  C27  0.020
 RT0  plan-2  H31  0.020
 RT0  plan-2  H33  0.020
 RT0  plan-2  H30  0.020
 RT0  plan-2  H34  0.020
 RT0  plan-3  C8   0.020
 RT0  plan-3  C6   0.020
 RT0  plan-3  O7   0.020
 RT0  plan-3  OXT  0.020
 RT0  plan-3  HXT  0.020

