# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 04:01:51 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)n1
#
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
 34P  34P  N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-L-prolinamide  peptide  63  32  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_34P
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
 34P  C16   C  C      0   0.564   0.9371  -1.2753  -0.2431
 34P  O17   O  O      0  -0.479   0.0315  -0.9278  -0.9910
 34P  C18   C  CH1    0  -0.212   2.1830  -0.4173  -0.0016
 34P  C21   C  CH2    0  -0.438   3.2346  -0.7780  -1.0556
 34P  C22   C  CH1    0  -0.216   4.5723  -0.0556  -0.9065
 34P  C23   C  CH2    0  -0.431   5.2047  -0.2537   0.4707
 34P  C24   C  CH2    0  -0.425   6.5699   0.4209   0.5753
 34P  C25   C  CH2    0  -0.427   7.5162  -0.0457  -0.5249
 34P  C26   C  CH2    0  -0.431   6.8949   0.1653  -1.9012
 34P  C27   C  CH2    0  -0.412   5.5351  -0.5178  -2.0024
 34P  N19   N  NH1    0  -0.603   1.9344   1.0024   0.0570
 34P  C20   C  CH2    0  -0.414   1.5749   1.7185  -1.1493
 34P  C30   C  C      0   0.394   0.9899   3.1094  -0.8429
 34P  O32   O  OC    -1  -0.630   0.8613   3.8652  -1.8277
 34P  O31   O  O      0  -0.608   0.6682   3.3613   0.3346
 34P  N15   N  NT     0  -0.478   0.8633  -2.4584   0.3995
 34P  C11   C  CH1    0  -0.165  -0.3079  -3.2946   0.2158
 34P  C9    C  C      0   0.574  -1.5764  -2.5566   0.6177
 34P  O10   O  O      0  -0.477  -1.6420  -1.8839   1.6309
 34P  C12   C  CH2    0  -0.479  -0.0482  -4.4918   1.1418
 34P  C13   C  CH2    0  -0.470   1.4722  -4.5390   1.2418
 34P  C14   C  CH2    0  -0.280   1.8538  -3.0665   1.2791
 34P  C1    C  CR15   0  -0.532  -3.8750   1.5084  -0.8249
 34P  C2    C  CR5    0   0.307  -4.9093   1.2492   0.0206
 34P  N3    N  N      0  -0.421  -4.9991  -0.0491   0.4361
 34P  C4    C  CR5    0   0.060  -4.0610  -0.7759  -0.0738
 34P  S5    S  S2     0   0.280  -2.9746   0.0854  -1.1020
 34P  C7    C  CH2    0  -0.353  -3.9408  -2.2548   0.1393
 34P  N8    N  NH1    0  -0.650  -2.6381  -2.7682  -0.1816
 34P  N28   N  N      0  -0.667  -5.7604   3.4643   0.0983
 34P  N29   N  NH2    0  -0.825  -6.8507   1.7523   1.3065
 34P  H18   H  HCH1   0   0.254   2.5843  -0.6896   0.9793
 34P  H211  H  HCH2   0   0.230   3.4136  -1.8588  -1.0198
 34P  H212  H  HCH2   0   0.237   2.8299  -0.5752  -2.0527
 34P  H22   H  HCH1   0   0.216   4.4044   1.0193  -1.0450
 34P  H231  H  HCH2   0   0.230   4.5471   0.1450   1.2471
 34P  H232  H  HCH2   0   0.202   5.3124  -1.3285   0.6671
 34P  H241  H  HCH2   0   0.207   6.4390   1.5063   0.5026
 34P  H242  H  HCH2   0   0.223   7.0051   0.2274   1.5591
 34P  H251  H  HCH2   0   0.223   8.4714   0.4808  -0.4532
 34P  H252  H  HCH2   0   0.205   7.7346  -1.1105  -0.3860
 34P  H261  H  HCH2   0   0.207   6.7745   1.2390  -2.0829
 34P  H262  H  HCH2   0   0.223   7.5623  -0.2090  -2.6817
 34P  H271  H  HCH2   0   0.202   5.6705  -1.6038  -1.9266
 34P  H272  H  HCH2   0   0.221   5.0950  -0.3290  -2.9862
 34P  HN19  H  HNH1   0   0.336   1.2625   1.2241   0.7790
 34P  H201  H  HCH2   0   0.204   2.4579   1.8570  -1.7819
 34P  H202  H  HCH2   0   0.221   0.8368   1.1966  -1.7692
 34P  H11   H  HCH1   0   0.271  -0.3782  -3.6282  -0.8252
 34P  H121  H  HCH2   0   0.250  -0.4762  -4.3086   2.1295
 34P  H122  H  HCH2   0   0.265  -0.4879  -5.4075   0.7506
 34P  H131  H  HCH2   0   0.256   1.8240  -5.0794   2.1197
 34P  H132  H  HCH2   0   0.243   1.9024  -5.0135   0.3577
 34P  H141  H  HCH2   0   0.244   1.7787  -2.6671   2.2952
 34P  H142  H  HCH2   0   0.252   2.8690  -2.8968   0.9227
 34P  H71   H  HCH2   0   0.277  -4.2098  -2.4794   1.1730
 34P  H72   H  HCH2   0   0.299  -4.6662  -2.7634  -0.4968
 34P  HN8   H  HNH1   0   0.411  -2.5311  -3.3142  -1.0201
 34P  HN28  H  H      0   0.323  -6.4862   4.0559   0.4924
 34P  H291  H  HNH2   0   0.397  -6.7340   0.8315   1.6944
 34P  H292  H  HNH2   0   0.394  -7.4415   2.3841   1.8199
 34P  C6    C  C      0   0.318  -5.8851   2.2558   0.4987
 34P  H1    H  HCR5   0   0.304  -3.6033   2.4537  -1.2660

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
 34P  C1   C2    aromatic  1.361  0.020  1.361
 34P  C1   S5    aromatic  1.707  0.020  1.707
 34P  C1   H1    single    0.930  0.020  1.080
 34P  C2   N3    aromatic  1.366  0.020  1.366
 34P  C2   C6    single    1.481  0.020  1.481
 34P  N3   C4    aromatic  1.292  0.020  1.292
 34P  C4   S5    aromatic  1.726  0.020  1.726
 34P  C4   C7    single    1.499  0.020  1.499
 34P  C6   N28   double    1.279  0.020  1.279
 34P  C6   N29   single    1.356  0.020  1.356
 34P  C7   N8    single    1.437  0.020  1.437
 34P  C7   H71   single    0.970  0.020  1.090
 34P  C7   H72   single    0.970  0.020  1.090
 34P  N8   C9    single    1.346  0.020  1.346
 34P  N8   HN8   single    0.860  0.020  1.020
 34P  C9   O10   double    1.218  0.020  1.218
 34P  C9   C11   single    1.522  0.020  1.522
 34P  C11  C12   single    1.536  0.020  1.536
 34P  C11  N15   single    1.451  0.020  1.451
 34P  C11  H11   single    0.970  0.020  1.090
 34P  C12  C13   single    1.524  0.020  1.524
 34P  C12  H121  single    0.970  0.020  1.090
 34P  C12  H122  single    0.970  0.020  1.090
 34P  C13  C14   single    1.522  0.020  1.522
 34P  C13  H131  single    0.970  0.020  1.090
 34P  C13  H132  single    0.970  0.020  1.090
 34P  C14  N15   single    1.458  0.020  1.458
 34P  C14  H141  single    0.970  0.020  1.090
 34P  C14  H142  single    0.970  0.020  1.090
 34P  N15  C16   single    1.348  0.020  1.348
 34P  C16  O17   double    1.225  0.020  1.225
 34P  C16  C18   single    1.532  0.020  1.532
 34P  C18  N19   single    1.442  0.020  1.442
 34P  C18  C21   single    1.532  0.020  1.532
 34P  C18  H18   single    0.970  0.020  1.090
 34P  N19  C20   single    1.448  0.020  1.448
 34P  N19  HN19  single    0.890  0.020  1.040
 34P  C20  C30   single    1.540  0.020  1.540
 34P  C20  H201  single    0.970  0.020  1.090
 34P  C20  H202  single    0.970  0.020  1.090
 34P  C21  C22   single    1.528  0.020  1.528
 34P  C21  H211  single    0.970  0.020  1.090
 34P  C21  H212  single    0.970  0.020  1.090
 34P  C22  C23   single    1.528  0.020  1.528
 34P  C22  C27   single    1.530  0.020  1.530
 34P  C22  H22   single    0.970  0.020  1.090
 34P  C23  C24   single    1.526  0.020  1.526
 34P  C23  H231  single    0.970  0.020  1.090
 34P  C23  H232  single    0.970  0.020  1.090
 34P  C24  C25   single    1.524  0.020  1.524
 34P  C24  H241  single    0.970  0.020  1.090
 34P  C24  H242  single    0.970  0.020  1.090
 34P  C25  C26   single    1.525  0.020  1.525
 34P  C25  H251  single    0.970  0.020  1.090
 34P  C25  H252  single    0.970  0.020  1.090
 34P  C26  C27   single    1.525  0.020  1.525
 34P  C26  H261  single    0.970  0.020  1.090
 34P  C26  H262  single    0.970  0.020  1.090
 34P  C27  H271  single    0.970  0.020  1.090
 34P  C27  H272  single    0.970  0.020  1.090
 34P  N28  HN28  single    0.890  0.020  1.040
 34P  N29  H291  single    0.890  0.020  1.040
 34P  N29  H292  single    0.890  0.020  1.040
 34P  C30  O31   deloc     1.246  0.020  1.246
 34P  C30  O32   deloc     1.248  0.020  1.248

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
 34P  N15   C16  C18   117.44  3.000
 34P  C18   C16  O17   122.60  3.000
 34P  N15   C16  O17   119.97  3.000
 34P  H18   C18  N19   105.76  3.000
 34P  H18   C18  C21   107.85  3.000
 34P  N19   C18  C21   112.21  3.000
 34P  H18   C18  C16   107.47  3.000
 34P  C21   C18  C16   108.54  3.000
 34P  N19   C18  C16   114.67  3.000
 34P  H212  C21  H211  105.83  3.000
 34P  H212  C21  C22   108.96  3.000
 34P  H211  C21  C22   108.67  3.000
 34P  H212  C21  C18   109.22  3.000
 34P  H211  C21  C18   108.77  3.000
 34P  C22   C21  C18   115.00  3.000
 34P  H22   C22  C27   107.57  3.000
 34P  H22   C22  C23   107.70  3.000
 34P  C27   C22  C23   110.24  3.000
 34P  H22   C22  C21   108.49  3.000
 34P  C27   C22  C21   109.77  3.000
 34P  C23   C22  C21   112.90  3.000
 34P  H232  C23  H231  106.80  3.000
 34P  H232  C23  C24   109.43  3.000
 34P  H231  C23  C24   109.17  3.000
 34P  H232  C23  C22   109.18  3.000
 34P  H231  C23  C22   110.11  3.000
 34P  C24   C23  C22   112.00  3.000
 34P  H242  C24  H241  106.42  3.000
 34P  H242  C24  C25   110.38  3.000
 34P  H241  C24  C25   109.24  3.000
 34P  H242  C24  C23   109.85  3.000
 34P  H241  C24  C23   109.05  3.000
 34P  C25   C24  C23   111.75  3.000
 34P  H252  C25  H251  106.59  3.000
 34P  H252  C25  C26   109.28  3.000
 34P  H251  C25  C26   110.41  3.000
 34P  H252  C25  C24   109.25  3.000
 34P  H251  C25  C24   110.35  3.000
 34P  C26   C25  C24   110.86  3.000
 34P  H262  C26  H261  106.51  3.000
 34P  H262  C26  C27   110.10  3.000
 34P  H261  C26  C27   109.27  3.000
 34P  H262  C26  C25   110.39  3.000
 34P  H261  C26  C25   109.27  3.000
 34P  C27   C26  C25   111.18  3.000
 34P  H272  C27  H271  106.42  3.000
 34P  H272  C27  C26   109.94  3.000
 34P  H271  C27  C26   109.19  3.000
 34P  H272  C27  C22   109.80  3.000
 34P  H271  C27  C22   109.09  3.000
 34P  C26   C27  C22   112.22  3.000
 34P  HN19  N19  C20   108.75  3.000
 34P  HN19  N19  C18   111.07  3.000
 34P  C20   N19  C18   119.71  3.000
 34P  H202  C20  H201  106.05  3.000
 34P  H202  C20  C30   106.67  3.000
 34P  H201  C20  C30   107.88  3.000
 34P  H202  C20  N19   113.75  3.000
 34P  H201  C20  N19   110.10  3.000
 34P  C30   C20  N19   112.04  3.000
 34P  O31   C30  O32   126.62  3.000
 34P  O32   C30  C20   115.42  3.000
 34P  O31   C30  C20   117.94  3.000
 34P  C14   N15  C11   112.61  3.000
 34P  C14   N15  C16   128.06  3.000
 34P  C11   N15  C16   119.31  3.000
 34P  H11   C11  C12   110.28  3.000
 34P  H11   C11  C9    110.19  3.000
 34P  C12   C11  C9    111.09  3.000
 34P  H11   C11  N15   110.34  3.000
 34P  C12   C11  N15   103.68  3.000
 34P  C9    C11  N15   111.10  3.000
 34P  N8    C9   O10   122.57  3.000
 34P  O10   C9   C11   122.18  3.000
 34P  N8    C9   C11   115.13  3.000
 34P  H122  C12  H121  107.93  3.000
 34P  H122  C12  C13   113.61  3.000
 34P  H121  C12  C13   109.68  3.000
 34P  H122  C12  C11   111.76  3.000
 34P  H121  C12  C11   110.39  3.000
 34P  C13   C12  C11   103.44  3.000
 34P  H132  C13  H131  108.05  3.000
 34P  H132  C13  C14   109.97  3.000
 34P  H131  C13  C14   112.30  3.000
 34P  H132  C13  C12   110.69  3.000
 34P  H131  C13  C12   112.98  3.000
 34P  C14   C13  C12   102.81  3.000
 34P  H142  C14  H141  108.11  3.000
 34P  H142  C14  C13   112.11  3.000
 34P  H141  C14  C13   111.02  3.000
 34P  H142  C14  N15   111.77  3.000
 34P  H141  C14  N15   111.19  3.000
 34P  C13   C14  N15   102.63  3.000
 34P  H1    C1   S5    122.13  3.000
 34P  H1    C1   C2    127.80  3.000
 34P  S5    C1   C2    110.06  3.000
 34P  C6    C2   N3    120.28  3.000
 34P  C6    C2   C1    124.88  3.000
 34P  N3    C2   C1    114.84  3.000
 34P  C4    N3   C2    111.52  3.000
 34P  C7    C4   S5    121.77  3.000
 34P  C7    C4   N3    123.87  3.000
 34P  S5    C4   N3    114.30  3.000
 34P  C4    S5   C1     89.27  3.000
 34P  H72   C7   H71   107.01  3.000
 34P  H72   C7   N8    107.83  3.000
 34P  H71   C7   N8    111.19  3.000
 34P  H72   C7   C4    108.90  3.000
 34P  H71   C7   C4    108.53  3.000
 34P  N8    C7   C4    113.18  3.000
 34P  HN8   N8   C7    118.45  3.000
 34P  HN8   N8   C9    119.76  3.000
 34P  C7    N8   C9    121.78  3.000
 34P  HN28  N28  C6    111.04  3.000
 34P  H292  N29  H291  116.50  3.000
 34P  H292  N29  C6    119.28  3.000
 34P  H291  N29  C6    119.15  3.000
 34P  N29   C6   N28   127.35  3.000
 34P  N29   C6   C2    114.15  3.000
 34P  N28   C6   C2    118.47  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
 34P  CONST_01  C4    N3   C2   C1      0.00   0.0  0
 34P  CONST_02  N3    C4   S5   C1      0.00   0.0  0
 34P  CONST_03  C4    S5   C1   C2      0.00   0.0  0
 34P  CONST_04  S5    C4   N3   C2      0.00   0.0  0
 34P  CONST_05  S5    C1   C2   N3      0.00   0.0  0
 34P  CONST_06  C7    C4   S5   C1    180.00   0.0  0
 34P  CONST_07  C7    C4   N3   C2    180.00   0.0  0
 34P  CONST_08  C6    C2   N3   C4    180.00   0.0  0
 34P  CONST_09  C6    C2   C1   S5    180.00   0.0  0
 34P  CONST_10  H1    C1   C2   N3    180.00   0.0  0
 34P  CONST_11  C11   N15  C16  O17     0.00   0.0  0
 34P  CONST_12  C14   N15  C16  O17   180.00   0.0  0
 34P  CONST_13  C11   N15  C16  C18   180.00   0.0  0
 34P  CONST_14  C14   N15  C16  C18     0.00   0.0  0
 34P  CONST_15  C7    N8   C9   C11   180.00   0.0  0
 34P  CONST_16  HN8   N8   C9   C11     0.00   0.0  0
 34P  CONST_17  HN28  N28  C6   C2    180.00   0.0  0
 34P  CONST_18  H291  N29  C6   C2      0.00   0.0  0
 34P  CONST_19  H292  N29  C6   C2    180.00   0.0  0
 34P  CONST_20  C7    N8   C9   O10     0.00   0.0  0
 34P  Var_01    C25   C24  C23  C22   -55.11  30.0  1
 34P  Var_02    C25   C26  C27  C22    55.82  30.0  1
 34P  Var_03    C26   C25  C24  C23    55.05  30.0  1
 34P  Var_04    C27   C26  C25  C24   -55.21  30.0  1
 34P  Var_05    C12   C13  C14  N15   -35.07  30.0  1
 34P  Var_06    C14   C13  C12  C11    37.86  30.0  1
 34P  Var_07    C13   C14  N15  C11    19.83  30.0  1
 34P  Var_08    N28   C6   C2   C1     -0.09  30.0  2
 34P  Var_09    N8    C7   C4   N3   -162.65  30.0  2
 34P  Var_10    C4    C7   N8   C9     74.05  30.0  2
 34P  Var_11    C30   C20  N19  C18   164.74  30.0  3
 34P  Var_12    O31   C30  C20  N19   -12.70  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
 34P  chir_01  C18  C16  N19  C21  positiv
 34P  chir_02  C22  C21  C23  C27  negativ
 34P  chir_03  C11  N15  C9   C12  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
 34P  plan-1  C1    0.020
 34P  plan-1  C2    0.020
 34P  plan-1  N3    0.020
 34P  plan-1  C4    0.020
 34P  plan-1  S5    0.020
 34P  plan-1  C7    0.020
 34P  plan-1  C6    0.020
 34P  plan-1  H1    0.020
 34P  plan-2  C11   0.020
 34P  plan-2  C9    0.020
 34P  plan-2  O10   0.020
 34P  plan-2  C7    0.020
 34P  plan-2  N8    0.020
 34P  plan-2  HN8   0.020
 34P  plan-3  C16   0.020
 34P  plan-3  O17   0.020
 34P  plan-3  C18   0.020
 34P  plan-3  N15   0.020
 34P  plan-3  C11   0.020
 34P  plan-3  C14   0.020
 34P  plan-4  C2    0.020
 34P  plan-4  N28   0.020
 34P  plan-4  N29   0.020
 34P  plan-4  HN28  0.020
 34P  plan-4  H291  0.020
 34P  plan-4  H292  0.020
 34P  plan-4  C6    0.020
 34P  plan-5  C20   0.020
 34P  plan-5  C30   0.020
 34P  plan-5  O32   0.020
 34P  plan-5  O31   0.020

