# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 04:46:10 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: (1E,6R)-6-[(1R,2S)-2-hydroxycyclopentyl]-7-oxoheptanimidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)CCCC[C@@H](C=O)[C@H]1CCC[C@@H]1O
#
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
 157  157  (1E,6R)-6-[(1R,2S)-2-hydroxycyclopentyl]-7-oxoheptanimidamide  ligand  38  16  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_157
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
 157  C1    C  CH2   0  -0.436   0.1941   0.3801   0.1138
 157  C2    C  CH2   0  -0.416  -0.4359  -0.1900   1.3789
 157  C3    C  CH2   0  -0.451   0.2866   0.2727   2.6378
 157  C4    C  CH2   0  -0.532  -0.3232  -0.3196   3.8978
 157  C5    C  C     0   0.377   0.3315   0.1029   5.1948
 157  N6    N  NH2   0  -0.806  -0.4070  -0.1969   6.3012
 157  N7    N  N     0  -0.668   1.4521   0.7029   5.3180
 157  O8    O  O     0  -0.393  -2.8281  -0.3018  -1.1700
 157  O9    O  OH1   0  -0.666  -1.3562   0.5258  -4.0363
 157  C10   C  CH1   0  -0.246   0.3969   0.2574  -2.4120
 157  C11   C  CH2   0  -0.456   2.1466  -0.6126  -3.9195
 157  C12   C  CH2   0  -0.444   1.8314  -0.3005  -2.4360
 157  C13   C  CH1   0   0.074  -0.1992  -0.2171  -3.7342
 157  C14   C  CH2   0  -0.472   0.9586  -0.0658  -4.7132
 157  C16   C  CH1   0  -0.367  -0.4194  -0.1611  -1.1872
 157  C15   C  C1    0   0.216  -1.8257   0.3613  -1.2829
 157  H11   H  HCH2  0   0.227   0.1283   1.4739   0.1223
 157  H12   H  HCH2  0   0.252   1.2615   0.1449   0.1156
 157  H21   H  HCH2  0   0.221  -0.4125  -1.2835   1.3288
 157  H22   H  HCH2  0   0.225  -1.4923   0.0881   1.4452
 157  H31   H  HCH2  0   0.231   0.2626   1.3654   2.6934
 157  H32   H  HCH2  0   0.226   1.3403  -0.0125   2.5592
 157  H41   H  HCH2  0   0.262  -0.2832  -1.4134   3.8469
 157  H42   H  HCH2  0   0.253  -1.3863  -0.0668   3.9489
 157  HN61  H  HNH2  0   0.377   0.0632  -0.1692   7.1911
 157  HN62  H  HNH2  0   0.388  -1.1239  -0.8978   6.2253
 157  HN7   H  H     0   0.333   1.8593   0.8932   4.4106
 157  H10   H  HCH1  0   0.235   0.4389   1.3543  -2.4496
 157  H111  H  HCH2  0   0.237   3.0926  -0.1786  -4.2418
 157  H112  H  HCH2  0   0.230   2.2302  -1.6910  -4.0645
 157  H121  H  HCH2  0   0.239   2.5392   0.4115  -2.0126
 157  H122  H  HCH2  0   0.232   1.9015  -1.2057  -1.8284
 157  H13   H  HCH1  0   0.198  -0.4401  -1.2875  -3.6410
 157  H141  H  HCH2  0   0.220   1.0991   0.9956  -4.9383
 157  H142  H  HCH2  0   0.235   0.7954  -0.5870  -5.6585
 157  H16   H  HCH1  0   0.241  -0.4551  -1.2555  -1.1382
 157  H15   H  H     0   0.172  -1.8867   1.4596  -1.4069
 157  HO9   H  HOH1  0   0.454  -1.8630   0.0517  -4.7017

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
 157  C1   C2    single  1.524  0.020  1.524
 157  C1   C16   single  1.537  0.020  1.537
 157  C1   H11   single  0.970  0.020  1.090
 157  C1   H12   single  0.970  0.020  1.090
 157  C2   C3    single  1.523  0.020  1.523
 157  C2   H21   single  0.970  0.020  1.090
 157  C2   H22   single  0.970  0.020  1.090
 157  C3   C4    single  1.520  0.020  1.520
 157  C3   H31   single  0.970  0.020  1.090
 157  C3   H32   single  0.970  0.020  1.090
 157  C4   C5    single  1.513  0.020  1.513
 157  C4   H41   single  0.970  0.020  1.090
 157  C4   H42   single  0.970  0.020  1.090
 157  C5   N6    single  1.364  0.020  1.364
 157  C5   N7    double  1.277  0.020  1.277
 157  N6   HN61  single  0.890  0.020  1.040
 157  N6   HN62  single  0.890  0.020  1.040
 157  N7   HN7   single  0.890  0.020  1.040
 157  O8   C15   double  1.207  0.020  1.207
 157  O9   C13   single  1.408  0.020  1.408
 157  O9   HO9   single  0.850  0.020  0.980
 157  C10  C12   single  1.539  0.020  1.539
 157  C10  C13   single  1.526  0.020  1.526
 157  C10  C16   single  1.530  0.020  1.530
 157  C10  H10   single  0.970  0.020  1.090
 157  C11  C12   single  1.548  0.020  1.548
 157  C11  C14   single  1.530  0.020  1.530
 157  C11  H111  single  0.970  0.020  1.090
 157  C11  H112  single  0.970  0.020  1.090
 157  C12  H121  single  0.970  0.020  1.090
 157  C12  H122  single  0.970  0.020  1.090
 157  C13  C14   single  1.524  0.020  1.524
 157  C13  H13   single  0.970  0.020  1.090
 157  C14  H141  single  0.970  0.020  1.090
 157  C14  H142  single  0.970  0.020  1.090
 157  C16  C15   single  1.503  0.020  1.503
 157  C16  H16   single  0.970  0.020  1.090
 157  C15  H15   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
 157  H12   C1   H11   105.87  3.000
 157  H12   C1   C16   108.39  3.000
 157  H11   C1   C16   109.52  3.000
 157  H12   C1   C2    108.78  3.000
 157  H11   C1   C2    110.01  3.000
 157  C16   C1   C2    113.96  3.000
 157  H22   C2   H21   106.09  3.000
 157  H22   C2   C3    109.30  3.000
 157  H21   C2   C3    109.33  3.000
 157  H22   C2   C1    110.75  3.000
 157  H21   C2   C1    109.07  3.000
 157  C3    C2   C1    112.11  3.000
 157  H32   C3   H31   106.55  3.000
 157  H32   C3   C4    110.14  3.000
 157  H31   C3   C4    109.77  3.000
 157  H32   C3   C2    108.55  3.000
 157  H31   C3   C2    109.57  3.000
 157  C4    C3   C2    112.11  3.000
 157  H42   C4   H41   105.56  3.000
 157  H42   C4   C5    108.42  3.000
 157  H41   C4   C5    107.62  3.000
 157  H42   C4   C3    109.79  3.000
 157  H41   C4   C3    109.63  3.000
 157  C5    C4   C3    115.35  3.000
 157  N7    C5   N6    120.01  3.000
 157  N7    C5   C4    126.41  3.000
 157  N6    C5   C4    113.57  3.000
 157  HN62  N6   HN61  114.77  3.000
 157  HN62  N6   C5    118.56  3.000
 157  HN61  N6   C5    117.27  3.000
 157  HN7   N7   C5    110.78  3.000
 157  HO9   O9   C13   108.75  3.000
 157  H10   C10  C16   108.72  3.000
 157  H10   C10  C13   107.21  3.000
 157  C16   C10  C13   113.59  3.000
 157  H10   C10  C12   109.01  3.000
 157  C16   C10  C12   114.23  3.000
 157  C13   C10  C12   103.76  3.000
 157  H112  C11  H111  106.72  3.000
 157  H112  C11  C14   110.10  3.000
 157  H111  C11  C14   112.24  3.000
 157  H112  C11  C12   110.00  3.000
 157  H111  C11  C12   112.32  3.000
 157  C14   C11  C12   105.48  3.000
 157  H122  C12  H121  106.48  3.000
 157  H122  C12  C11   110.66  3.000
 157  H121  C12  C11   111.83  3.000
 157  H122  C12  C10   110.57  3.000
 157  H121  C12  C10   111.25  3.000
 157  C11   C12  C10   106.12  3.000
 157  H13   C13  C14   108.49  3.000
 157  H13   C13  C10   108.33  3.000
 157  C14   C13  C10   103.24  3.000
 157  H13   C13  O9    110.57  3.000
 157  C14   C13  O9    115.74  3.000
 157  C10   C13  O9    110.05  3.000
 157  H142  C14  H141  107.71  3.000
 157  H142  C14  C13   113.29  3.000
 157  H141  C14  C13   109.03  3.000
 157  H142  C14  C11   113.25  3.000
 157  H141  C14  C11   110.71  3.000
 157  C13   C14  C11   102.78  3.000
 157  H16   C16  C15   108.62  3.000
 157  H16   C16  C10   109.04  3.000
 157  C15   C16  C10   110.67  3.000
 157  H16   C16  C1    109.07  3.000
 157  C15   C16  C1    107.76  3.000
 157  C10   C16  C1    111.62  3.000
 157  H15   C15  C16   113.80  3.000
 157  H15   C15  O8    120.65  3.000
 157  C16   C15  O8    125.45  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
 157  CONST_03  HN7  N7   C5   C4      0.00   0.0  0
 157  Var_01    C14  C11  C12  C10     6.82  30.0  1
 157  Var_02    C13  C14  C11  C12   -30.56  30.0  1
 157  Var_03    C4   C3   C2   C1   -178.77  30.0  3
 157  Var_04    C5   C4   C3   C2   -179.45  30.0  3
 157  Var_05    C16  C1   C2   C3    174.66  30.0  1
 157  Var_06    N6   C5   C4   C3    166.19  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
 157  chir_01  C10  C12  C13  C16  negativ
 157  chir_02  C13  O9   C10  C14  positiv
 157  chir_03  C16  C15  C10  C1   negativ

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
 157  plan-1  C4    0.020
 157  plan-1  C5    0.020
 157  plan-1  N6    0.020
 157  plan-1  N7    0.020
 157  plan-1  HN61  0.020
 157  plan-1  HN62  0.020
 157  plan-1  HN7   0.020
 157  plan-2  O8    0.020
 157  plan-2  C16   0.020
 157  plan-2  C15   0.020
 157  plan-2  H15   0.020

