# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 11:34:26 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: methyl N-[(2S,3R)-3-amino-2-hydroxyheptanoyl]-L-seryl-L-leucinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@@H](N)[C@H](O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)OC
#
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
 U17  U17  'methyl N-[(2S,3R)-3-amino-2-hydroxyheptanoyl]-L-seryl-L-leucinate'  ligand  59  26  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U17
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
 U17  O2    O  O     0  -0.501  -1.9465  -2.5605   1.7314
 U17  C10   C  C     0   0.533  -2.0844  -1.9365   0.6859
 U17  C9    C  CH1   0  -0.062  -3.4834  -1.5770   0.1892
 U17  C7    C  CH1   0  -0.110  -3.6690  -0.0540   0.2160
 U17  C3    C  CH2   0  -0.416  -5.0688   0.3425  -0.2623
 U17  C6    C  CH2   0  -0.416  -5.2221   1.8440  -0.4719
 U17  C2    C  CH2   0  -0.417  -6.6288   2.2491  -0.8943
 U17  C5    C  CH3   0  -0.663  -6.7689   3.7476  -1.1210
 U17  N1    N  NH2   0  -0.796  -3.3112   0.4362   1.5383
 U17  O1    O  OH1   0  -0.676  -4.4271  -2.2255   0.9949
 U17  N2    N  NH1   0  -0.629  -1.0662  -1.5332  -0.0778
 U17  C11   C  CH1   0  -0.259   0.3140  -1.7151   0.2897
 U17  C13   C  CH2   0  -0.139   0.8801  -3.0393  -0.2153
 U17  O6    O  OH1   0  -0.662   0.8333  -3.0305  -1.6169
 U17  C12   C  C     0   0.577   1.1242  -0.5500  -0.2702
 U17  O3    O  O     0  -0.479   0.7353   0.1236  -1.2097
 U17  N3    N  NH1   0  -0.634   2.2911  -0.3372   0.3560
 U17  C14   C  CH1   0  -0.208   3.2648   0.6037  -0.1266
 U17  C15   C  CH2   0  -0.450   4.2850   0.9202   0.9721
 U17  C17   C  CH1   0  -0.235   3.6883   1.5864   2.2151
 U17  C18   C  CH3   0  -0.652   4.7760   1.7365   3.2739
 U17  C19   C  CH3   0  -0.663   3.0563   2.9351   1.8894
 U17  C16   C  C     0   0.606   3.9699   0.0476  -1.3567
 U17  O4    O  O     0  -0.433   3.9766  -1.1120  -1.6749
 U17  O5    O  O2    0  -0.452   4.5935   1.0095  -2.0164
 U17  C20   C  CH3   0  -0.424   5.3507   0.6400  -3.1704
 U17  H9    H  HCH1  0   0.249  -3.5911  -1.9223  -0.8482
 U17  H7    H  HCH1  0   0.228  -2.9480   0.3714  -0.4918
 U17  H31   H  HCH2  0   0.218  -5.8104  -0.0058   0.4636
 U17  H32   H  HCH2  0   0.214  -5.2937  -0.1702  -1.2041
 U17  H61   H  HCH2  0   0.211  -4.5044   2.1788  -1.2294
 U17  H62   H  HCH2  0   0.203  -4.9619   2.3795   0.4474
 U17  H21   H  HCH2  0   0.211  -7.3408   1.9245  -0.1293
 U17  H22   H  HCH2  0   0.211  -6.9023   1.7125  -1.8080
 U17  H51   H  HCH3  0   0.216  -6.0992   4.0913  -1.9117
 U17  H52   H  HCH3  0   0.227  -7.7855   4.0163  -1.4096
 U17  H53   H  HCH3  0   0.216  -6.5223   4.3082  -0.2172
 U17  HN11  H  HNH2  0   0.354  -3.2805   1.4470   1.5372
 U17  HN12  H  HNH2  0   0.339  -4.0322   0.1796   2.2033
 U17  HO1   H  HOH1  0   0.444  -3.9373  -2.5885   1.7480
 U17  HN2   H  HNH1  0   0.405  -1.2531  -1.0562  -0.9470
 U17  H11   H  HCH1  0   0.299   0.3925  -1.7176   1.3796
 U17  H131  H  HCH2  0   0.212   1.9017  -3.1583   0.1660
 U17  H132  H  HCH2  0   0.222   0.2826  -3.8510   0.2166
 U17  HO6   H  HOH1  0   0.461   1.2102  -3.8543  -1.9386
 U17  HN3   H  HNH1  0   0.409   2.5737  -0.9701   1.0885
 U17  H14   H  HCH1  0   0.288   2.7570   1.5244  -0.4235
 U17  H151  H  HCH2  0   0.249   4.7903  -0.0076   1.2617
 U17  H152  H  HCH2  0   0.254   5.0540   1.5753   0.5554
 U17  H17   H  HCH1  0   0.226   2.9107   0.9343   2.6263
 U17  H181  H  HCH3  0   0.216   5.5900   2.3711   2.9147
 U17  H182  H  HCH3  0   0.230   4.3810   2.1904   4.1836
 U17  H183  H  HCH3  0   0.228   5.2036   0.7696   3.5443
 U17  H191  H  HCH3  0   0.234   2.6933   3.4228   2.7951
 U17  H192  H  HCH3  0   0.218   3.7831   3.6027   1.4198
 U17  H193  H  HCH3  0   0.230   2.2040   2.8433   1.2147
 U17  H201  H  HCH3  0   0.241   6.1529  -0.0512  -2.9138
 U17  H202  H  HCH3  0   0.241   4.7155   0.1896  -3.9325
 U17  H203  H  HCH3  0   0.254   5.7775   1.5614  -3.5547

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
 U17  O2   C10   double  1.225  0.020  1.225
 U17  C10  C9    single  1.527  0.020  1.527
 U17  C10  N2    single  1.335  0.020  1.335
 U17  C9   C7    single  1.535  0.020  1.535
 U17  C9   O1    single  1.400  0.020  1.400
 U17  C9   H9    single  0.970  0.020  1.090
 U17  C7   C3    single  1.531  0.020  1.531
 U17  C7   N1    single  1.455  0.020  1.455
 U17  C7   H7    single  0.970  0.020  1.090
 U17  C3   C6    single  1.524  0.020  1.524
 U17  C3   H31   single  0.970  0.020  1.090
 U17  C3   H32   single  0.970  0.020  1.090
 U17  C6   C2    single  1.524  0.020  1.524
 U17  C6   H61   single  0.970  0.020  1.090
 U17  C6   H62   single  0.970  0.020  1.090
 U17  C2   C5    single  1.522  0.020  1.522
 U17  C2   H21   single  0.970  0.020  1.090
 U17  C2   H22   single  0.970  0.020  1.090
 U17  C5   H51   single  0.970  0.020  1.090
 U17  C5   H52   single  0.970  0.020  1.090
 U17  C5   H53   single  0.970  0.020  1.090
 U17  N1   HN11  single  0.890  0.020  1.040
 U17  N1   HN12  single  0.890  0.020  1.040
 U17  O1   HO1   single  0.850  0.020  0.980
 U17  N2   C11   single  1.440  0.020  1.440
 U17  N2   HN2   single  0.860  0.020  1.020
 U17  C11  C13   single  1.526  0.020  1.526
 U17  C11  C12   single  1.526  0.020  1.526
 U17  C11  H11   single  0.970  0.020  1.090
 U17  C13  O6    single  1.402  0.020  1.402
 U17  C13  H131  single  0.970  0.020  1.090
 U17  C13  H132  single  0.970  0.020  1.090
 U17  O6   HO6   single  0.850  0.020  0.980
 U17  C12  O3    double  1.220  0.020  1.220
 U17  C12  N3    single  1.341  0.020  1.341
 U17  N3   C14   single  1.437  0.020  1.437
 U17  N3   HN3   single  0.860  0.020  1.020
 U17  C14  C15   single  1.532  0.020  1.532
 U17  C14  C16   single  1.523  0.020  1.523
 U17  C14  H14   single  0.970  0.020  1.090
 U17  C15  C17   single  1.531  0.020  1.531
 U17  C15  H151  single  0.970  0.020  1.090
 U17  C15  H152  single  0.970  0.020  1.090
 U17  C17  C18   single  1.525  0.020  1.525
 U17  C17  C19   single  1.525  0.020  1.525
 U17  C17  H17   single  0.970  0.020  1.090
 U17  C18  H181  single  0.970  0.020  1.090
 U17  C18  H182  single  0.970  0.020  1.090
 U17  C18  H183  single  0.970  0.020  1.090
 U17  C19  H191  single  0.970  0.020  1.090
 U17  C19  H192  single  0.970  0.020  1.090
 U17  C19  H193  single  0.970  0.020  1.090
 U17  C16  O4    double  1.202  0.020  1.202
 U17  C16  O5    single  1.323  0.020  1.323
 U17  O5   C20   single  1.429  0.020  1.429
 U17  C20  H201  single  0.970  0.020  1.090
 U17  C20  H202  single  0.970  0.020  1.090
 U17  C20  H203  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
 U17  N2    C10  C9    116.19  3.000
 U17  N2    C10  O2    123.78  3.000
 U17  C9    C10  O2    120.03  3.000
 U17  H9    C9   O1    109.37  3.000
 U17  H9    C9   C7    108.46  3.000
 U17  O1    C9   C7    111.60  3.000
 U17  H9    C9   C10   108.84  3.000
 U17  O1    C9   C10   108.73  3.000
 U17  C7    C9   C10   109.80  3.000
 U17  H7    C7   N1    107.12  3.000
 U17  H7    C7   C3    107.40  3.000
 U17  N1    C7   C3    114.92  3.000
 U17  H7    C7   C9    107.11  3.000
 U17  N1    C7   C9    108.70  3.000
 U17  C3    C7   C9    111.23  3.000
 U17  H32   C3   H31   106.38  3.000
 U17  H32   C3   C6    108.80  3.000
 U17  H31   C3   C6    109.67  3.000
 U17  H32   C3   C7    109.57  3.000
 U17  H31   C3   C7    109.25  3.000
 U17  C6    C3   C7    112.96  3.000
 U17  H62   C6   H61   105.98  3.000
 U17  H62   C6   C2    108.79  3.000
 U17  H61   C6   C2    109.37  3.000
 U17  H62   C6   C3    110.03  3.000
 U17  H61   C6   C3    109.28  3.000
 U17  C2    C6   C3    113.14  3.000
 U17  H22   C2   H21   106.00  3.000
 U17  H22   C2   C5    109.60  3.000
 U17  H21   C2   C5    109.65  3.000
 U17  H22   C2   C6    109.38  3.000
 U17  H21   C2   C6    109.15  3.000
 U17  C5    C2   C6    112.83  3.000
 U17  H53   C5   H52   107.64  3.000
 U17  H53   C5   H51   107.42  3.000
 U17  H52   C5   H51   107.61  3.000
 U17  H53   C5   C2    111.19  3.000
 U17  H52   C5   C2    111.58  3.000
 U17  H51   C5   C2    111.19  3.000
 U17  HN12  N1   HN11  105.98  3.000
 U17  HN12  N1   C7    109.63  3.000
 U17  HN11  N1   C7    110.08  3.000
 U17  HO1   O1   C9    106.27  3.000
 U17  HN2   N2   C11   117.20  3.000
 U17  HN2   N2   C10   119.63  3.000
 U17  C11   N2   C10   123.15  3.000
 U17  H11   C11  C12   109.25  3.000
 U17  H11   C11  C13   107.54  3.000
 U17  C12   C11  C13   110.13  3.000
 U17  H11   C11  N2    108.89  3.000
 U17  C12   C11  N2    108.60  3.000
 U17  C13   C11  N2    112.38  3.000
 U17  H132  C13  H131  106.88  3.000
 U17  H132  C13  O6    112.34  3.000
 U17  H131  C13  O6    112.28  3.000
 U17  H132  C13  C11   108.05  3.000
 U17  H131  C13  C11   108.94  3.000
 U17  O6    C13  C11   108.23  3.000
 U17  HO6   O6   C13   108.42  3.000
 U17  N3    C12  O3    123.32  3.000
 U17  N3    C12  C11   114.32  3.000
 U17  O3    C12  C11   122.36  3.000
 U17  HN3   N3   C14   117.70  3.000
 U17  HN3   N3   C12   118.90  3.000
 U17  C14   N3   C12   122.44  3.000
 U17  H14   C14  C16   107.66  3.000
 U17  H14   C14  C15   109.28  3.000
 U17  C16   C14  C15   110.26  3.000
 U17  H14   C14  N3    109.15  3.000
 U17  C16   C14  N3    110.23  3.000
 U17  C15   C14  N3    110.21  3.000
 U17  H152  C15  H151  106.49  3.000
 U17  H152  C15  C17   108.84  3.000
 U17  H151  C15  C17   109.49  3.000
 U17  H152  C15  C14   108.60  3.000
 U17  H151  C15  C14   108.76  3.000
 U17  C17   C15  C14   114.36  3.000
 U17  H17   C17  C19   108.22  3.000
 U17  H17   C17  C18   107.72  3.000
 U17  C19   C17  C18   110.90  3.000
 U17  H17   C17  C15   108.81  3.000
 U17  C19   C17  C15   111.90  3.000
 U17  C18   C17  C15   109.17  3.000
 U17  H183  C18  H182  107.69  3.000
 U17  H183  C18  H181  107.71  3.000
 U17  H182  C18  H181  107.59  3.000
 U17  H183  C18  C17   111.36  3.000
 U17  H182  C18  C17   111.20  3.000
 U17  H181  C18  C17   111.11  3.000
 U17  H193  C19  H192  107.77  3.000
 U17  H193  C19  H191  106.93  3.000
 U17  H192  C19  H191  107.75  3.000
 U17  H193  C19  C17   112.43  3.000
 U17  H192  C19  C17   110.88  3.000
 U17  H191  C19  C17   110.86  3.000
 U17  O5    C16  O4    124.52  3.000
 U17  O5    C16  C14   110.83  3.000
 U17  O4    C16  C14   124.64  3.000
 U17  C20   O5   C16   117.69  3.000
 U17  H203  C20  H202  109.42  3.000
 U17  H203  C20  H201  109.41  3.000
 U17  H202  C20  H201  109.37  3.000
 U17  H203  C20  O5    105.95  3.000
 U17  H202  C20  O5    111.28  3.000
 U17  H201  C20  O5    111.35  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
 U17  CONST_01  C11   N2   C10  O2      0.00   0.0  0
 U17  CONST_02  C11   N2   C10  C9    180.00   0.0  0
 U17  CONST_03  C14   N3   C12  C11   180.00   0.0  0
 U17  CONST_04  C14   N3   C12  O3      0.00   0.0  0
 U17  CONST_05  HN2   N2   C10  O2    180.00   0.0  0
 U17  CONST_06  HN3   N3   C12  C11     0.00   0.0  0
 U17  Var_01    C2    C6   C3   C7   -177.71  30.0  3
 U17  Var_02    C5    C2   C6   C3   -179.18  30.0  3
 U17  Var_03    C18   C17  C15  C14   175.11  30.0  3
 U17  Var_04    H51   C5   C2   C6     60.59  30.0  3
 U17  Var_05    H181  C18  C17  C15    61.34  30.0  3
 U17  Var_06    H191  C19  C17  C15  -176.42  30.0  3
 U17  Var_07    H201  C20  O5   C16   -60.92  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
 U17  chir_01  C9   C10  C7   O1   positiv
 U17  chir_02  C7   N1   C3   C9   positiv
 U17  chir_03  C11  N2   C13  C12  negativ
 U17  chir_04  C14  N3   C15  C16  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
 U17  plan-1  O2   0.020
 U17  plan-1  C10  0.020
 U17  plan-1  C9   0.020
 U17  plan-1  N2   0.020
 U17  plan-1  C11  0.020
 U17  plan-1  HN2  0.020
 U17  plan-2  C11  0.020
 U17  plan-2  C12  0.020
 U17  plan-2  O3   0.020
 U17  plan-2  N3   0.020
 U17  plan-2  C14  0.020
 U17  plan-2  HN3  0.020
 U17  plan-3  C14  0.020
 U17  plan-3  C16  0.020
 U17  plan-3  O4   0.020
 U17  plan-3  O5   0.020

