# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 17:34:12 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: (2S)-2-azanyl-N-[3-(dimethylamino)propyl]-2-(3-hydroxyphenyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCNC(=O)[C@@H](N)c1cccc(O)c1
#
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
 HG7  HG7  (2S)-2-azanyl-N-[3-(dimethylamino)propyl]-2-(3-hydroxyphenyl)ethanamide  L-peptide  39  18  .  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_HG7
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
 HG7  C     C  C     0   0.559   0.5035  -1.7595   0.0821
 HG7  N     N  NH2   0  -0.778   2.4660  -2.7831   1.0647
 HG7  O     O  O     0  -0.494   0.4840  -2.5660  -0.8365
 HG7  C1    C  CR6   0   0.152   2.5406  -0.3977   0.2575
 HG7  C2    C  CR16  0  -0.402   2.4838   0.8796   0.7980
 HG7  C3    C  CR6   0   0.370   3.1746   1.9338   0.2026
 HG7  O3    O  OH1   0  -0.633   3.0835   3.1455   0.7861
 HG7  C4    C  CR16  0  -0.395   3.9250   1.7052  -0.9468
 HG7  C5    C  CR16  0  -0.227   3.9759   0.4263  -1.4839
 HG7  C6    C  CR16  0  -0.334   3.2927  -0.6252  -0.8933
 HG7  CA    C  CH1   0  -0.310   1.7640  -1.5279   0.9161
 HG7  N1A   N  NH1   0  -0.636  -0.5402  -0.9892   0.4055
 HG7  C2A   C  CH2   0  -0.234  -1.7875  -0.9972  -0.3314
 HG7  C3A   C  CH2   0  -0.499  -2.8049  -0.0883   0.3392
 HG7  C4A   C  CH2   0  -0.253  -4.1219  -0.0890  -0.4244
 HG7  N5A   N  NT    0  -0.408  -5.1590   0.6973   0.2178
 HG7  C6A   C  CH3   0  -0.526  -4.9042   2.1201   0.1369
 HG7  C7A   C  CH3   0  -0.520  -6.4614   0.3841  -0.3299
 HG7  H2    H  HNH2  0   0.352   2.6527  -3.1932   0.1585
 HG7  H     H  HNH2  0   0.355   3.3642  -2.6181   1.5004
 HG7  H2B   H  HCR6  0   0.258   1.9123   1.0661   1.7007
 HG7  HO3   H  HOH1  0   0.474   3.6173   3.7900   0.3084
 HG7  H4    H  HCR6  0   0.271   4.4697   2.5151  -1.4184
 HG7  H5    H  HCR6  0   0.259   4.5599   0.2539  -2.3788
 HG7  H6    H  HCR6  0   0.244   3.3514  -1.6143  -1.3297
 HG7  HA    H  HCH1  0   0.276   1.4658  -1.1897   1.9132
 HG7  HN1A  H  HNH1  0   0.402  -0.4477  -0.3464   1.1757
 HG7  H2A   H  HCH2  0   0.234  -1.6157  -0.6699  -1.3613
 HG7  H2AA  H  HCH2  0   0.236  -2.1740  -2.0182  -0.3832
 HG7  H3A   H  HCH2  0   0.236  -2.9868  -0.4267   1.3630
 HG7  H3AA  H  HCH2  0   0.239  -2.3919   0.9222   0.4028
 HG7  H4A   H  HCH2  0   0.190  -3.9462   0.2415  -1.4638
 HG7  H4AA  H  HCH2  0   0.229  -4.4791  -1.1207  -0.4882
 HG7  H6A   H  HCH3  0   0.190  -4.8497   2.4884  -0.9005
 HG7  H6AA  H  HCH3  0   0.233  -5.7012   2.6681   0.6412
 HG7  H6AB  H  HCH3  0   0.235  -3.9689   2.3820   0.6312
 HG7  H7A   H  HCH3  0   0.232  -6.6727  -0.6801  -0.2144
 HG7  H7AA  H  HCH3  0   0.231  -7.2345   0.9363   0.2065
 HG7  H7AB  H  HCH3  0   0.190  -6.5584   0.6310  -1.3990

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
 HG7  C    O     double    1.231  0.020  1.231
 HG7  C    CA    single    1.525  0.021  1.525
 HG7  C    N1A   single    1.337  0.020  1.337
 HG7  N    CA    single    1.458  0.019  1.458
 HG7  C1   C2    aromatic  1.388  0.020  1.388
 HG7  C1   C6    aromatic  1.393  0.020  1.393
 HG7  C1   CA    single    1.521  0.020  1.521
 HG7  C2   C3    aromatic  1.394  0.020  1.394
 HG7  C3   O3    single    1.348  0.020  1.348
 HG7  C3   C4    aromatic  1.392  0.020  1.392
 HG7  C4   C5    aromatic  1.388  0.020  1.388
 HG7  C5   C6    aromatic  1.386  0.020  1.386
 HG7  N1A  C2A   single    1.449  0.020  1.449
 HG7  C2A  C3A   single    1.520  0.020  1.520
 HG7  C3A  C4A   single    1.522  0.020  1.522
 HG7  C4A  N5A   single    1.451  0.020  1.451
 HG7  N5A  C6A   single    1.448  0.020  1.448
 HG7  N5A  C7A   single    1.447  0.020  1.447
 HG7  N    H2    single    0.890  0.020  1.040
 HG7  N    H     single    0.860  0.020  0.860
 HG7  C2   H2B   single    0.930  0.020  1.080
 HG7  O3   HO3   single    0.850  0.020  0.980
 HG7  C4   H4    single    0.930  0.020  1.080
 HG7  C5   H5    single    0.930  0.020  1.080
 HG7  C6   H6    single    0.930  0.020  1.080
 HG7  CA   HA    single    0.970  0.020  0.970
 HG7  N1A  HN1A  single    0.860  0.020  1.020
 HG7  C2A  H2A   single    0.970  0.020  1.090
 HG7  C2A  H2AA  single    0.970  0.020  1.090
 HG7  C3A  H3A   single    0.970  0.020  1.090
 HG7  C3A  H3AA  single    0.970  0.020  1.090
 HG7  C4A  H4A   single    0.970  0.020  1.090
 HG7  C4A  H4AA  single    0.970  0.020  1.090
 HG7  C6A  H6A   single    0.970  0.020  1.090
 HG7  C6A  H6AA  single    0.970  0.020  1.090
 HG7  C6A  H6AB  single    0.970  0.020  1.090
 HG7  C7A  H7A   single    0.970  0.020  1.090
 HG7  C7A  H7AA  single    0.970  0.020  1.090
 HG7  C7A  H7AB  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
 HG7  N1A   C    CA    115.11  3.000
 HG7  N1A   C    O     123.33  3.000
 HG7  CA    C    O     120.80  1.700
 HG7  H     N    H2    106.73  3.000
 HG7  H     N    CA    114.00  3.000
 HG7  H2    N    CA    110.44  3.000
 HG7  CA    C1   C6    120.78  3.000
 HG7  CA    C1   C2    119.62  3.000
 HG7  C6    C1   C2    119.59  3.000
 HG7  H2B   C2   C3    119.11  3.000
 HG7  H2B   C2   C1    120.26  3.000
 HG7  C3    C2   C1    120.62  3.000
 HG7  C4    C3   O3    122.79  3.000
 HG7  C4    C3   C2    119.72  3.000
 HG7  O3    C3   C2    117.48  3.000
 HG7  HO3   O3   C3    110.44  3.000
 HG7  H4    C4   C5    120.11  3.000
 HG7  H4    C4   C3    120.51  3.000
 HG7  C5    C4   C3    119.39  3.000
 HG7  H5    C5   C6    119.83  3.000
 HG7  H5    C5   C4    119.10  3.000
 HG7  C6    C5   C4    121.07  3.000
 HG7  H6    C6   C5    119.64  3.000
 HG7  H6    C6   C1    120.75  3.000
 HG7  C5    C6   C1    119.61  3.000
 HG7  HA    CA   C1    107.70  3.000
 HG7  HA    CA   N     110.00  3.000
 HG7  C1    CA   N     116.20  3.000
 HG7  HA    CA   C     110.00  3.000
 HG7  C1    CA   C     107.29  3.000
 HG7  N     CA   C     111.00  2.800
 HG7  HN1A  N1A  C2A   118.12  3.000
 HG7  HN1A  N1A  C     118.75  3.000
 HG7  C2A   N1A  C     123.09  3.000
 HG7  H2AA  C2A  H2A   106.87  3.000
 HG7  H2AA  C2A  C3A   110.04  3.000
 HG7  H2A   C2A  C3A   109.97  3.000
 HG7  H2AA  C2A  N1A   109.50  3.000
 HG7  H2A   C2A  N1A   110.00  3.000
 HG7  C3A   C2A  N1A   110.40  3.000
 HG7  H3AA  C3A  H3A   107.12  3.000
 HG7  H3AA  C3A  C4A   110.87  3.000
 HG7  H3A   C3A  C4A   109.00  3.000
 HG7  H3AA  C3A  C2A   108.99  3.000
 HG7  H3A   C3A  C2A   109.84  3.000
 HG7  C4A   C3A  C2A   110.95  3.000
 HG7  H4AA  C4A  H4A   106.22  3.000
 HG7  H4AA  C4A  N5A   107.67  3.000
 HG7  H4A   C4A  N5A   111.58  3.000
 HG7  H4AA  C4A  C3A   108.19  3.000
 HG7  H4A   C4A  C3A   109.53  3.000
 HG7  N5A   C4A  C3A   113.33  3.000
 HG7  C7A   N5A  C6A   110.48  3.000
 HG7  C7A   N5A  C4A   111.00  3.000
 HG7  C6A   N5A  C4A   112.45  3.000
 HG7  H6AB  C6A  H6AA  107.25  3.000
 HG7  H6AB  C6A  H6A   107.71  3.000
 HG7  H6AA  C6A  H6A   107.66  3.000
 HG7  H6AB  C6A  N5A   111.22  3.000
 HG7  H6AA  C6A  N5A   109.83  3.000
 HG7  H6A   C6A  N5A   112.94  3.000
 HG7  H7AB  C7A  H7AA  107.54  3.000
 HG7  H7AB  C7A  H7A   107.71  3.000
 HG7  H7AA  C7A  H7A   107.72  3.000
 HG7  H7AB  C7A  N5A   113.46  3.000
 HG7  H7AA  C7A  N5A   110.01  3.000
 HG7  H7A   C7A  N5A   110.20  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
 HG7  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 HG7  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 HG7  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 HG7  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 HG7  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 HG7  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 HG7  CONST_07  O3    C3   C2   C1    180.00   0.0  0
 HG7  CONST_08  CA    C1   C2   C3    180.00   0.0  0
 HG7  CONST_09  C5    C4   C3   O3    180.00   0.0  0
 HG7  CONST_10  CA    C1   C6   C5    180.00   0.0  0
 HG7  CONST_11  H5    C5   C6   C1    180.00   0.0  0
 HG7  CONST_12  H6    C6   C1   C2    180.00   0.0  0
 HG7  CONST_13  H4    C4   C3   C2    180.00   0.0  0
 HG7  CONST_14  H2B   C2   C3   C4    180.00   0.0  0
 HG7  CONST_15  C2A   N1A  C    O       0.00   0.0  0
 HG7  CONST_16  C2A   N1A  C    CA    180.00   0.0  0
 HG7  CONST_17  HN1A  N1A  C    O     180.00   0.0  0
 HG7  Var_01    C3A   C2A  N1A  C     176.05  30.0  3
 HG7  Var_02    C4A   C3A  C2A  N1A  -179.92  30.0  3
 HG7  Var_03    N5A   C4A  C3A  C2A   176.35  30.0  3
 HG7  Var_04    C6A   N5A  C4A  C3A    71.03  30.0  3
 HG7  Var_05    H6A   C6A  N5A  C4A    60.46  30.0  3
 HG7  Var_06    H7A   C7A  N5A  C4A    57.79  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
 HG7  chir_01  CA  C  N  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
 HG7  plan-1  C1    0.020
 HG7  plan-1  C2    0.020
 HG7  plan-1  C3    0.020
 HG7  plan-1  O3    0.020
 HG7  plan-1  C4    0.020
 HG7  plan-1  C5    0.020
 HG7  plan-1  C6    0.020
 HG7  plan-1  CA    0.020
 HG7  plan-1  H2B   0.020
 HG7  plan-1  H4    0.020
 HG7  plan-1  H5    0.020
 HG7  plan-1  H6    0.020
 HG7  plan-2  C     0.020
 HG7  plan-2  O     0.020
 HG7  plan-2  CA    0.020
 HG7  plan-2  N1A   0.020
 HG7  plan-2  C2A   0.020
 HG7  plan-2  HN1A  0.020

