# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 01:55:28 2022
#   Inital geometry file: a 85 line input string
#   Ligand name: O-(hexylcarbamoyl)-L-serine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCNC(=O)OC[C@H](N)C(O)=O
#
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
 N10  N10  O-(hexylcarbamoyl)-L-serine  L-peptide  35  16  .  2016-04-26  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_N10
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
 N10  C1    C  C      0   0.737  22.7224  57.8958  30.9377
 N10  O2    O  O      0  -0.524  23.3398  57.3872  31.8526
 N10  N     N  NH2    0  -0.808  22.6415  60.6145  32.5860
 N10  CA    C  CH1    0  -0.235  23.5049  61.0290  31.4967
 N10  CB    C  CH2    0  -0.180  24.1271  59.8165  30.8265
 N10  OG    O  O2     0  -0.486  23.1093  58.9879  30.2691
 N10  N1    N  NH1    0  -0.649  21.5670  57.4228  30.4319
 N10  CA1   C  CH2    0  -0.297  20.9558  56.1825  30.8520
 N10  CB2   C  CH2    0  -0.423  21.1384  55.0370  29.8619
 N10  CG3   C  CH2    0  -0.414  22.5902  54.6464  29.6187
 N10  CD4   C  CH2    0  -0.402  22.7313  53.4252  28.7188
 N10  CG5   C  CH2    0  -0.416  24.1815  53.0501  28.4400
 N10  CD6   C  CH3    0  -0.659  24.3159  51.8058  27.5739
 N10  C     C  C      0   0.412  22.7502  61.9207  30.4719
 N10  O     O  O      0  -0.605  23.3535  62.1514  29.4071
 N10  OXT   O  OC    -1  -0.596  21.6360  62.3594  30.8157
 N10  HA    H  HCH1   0   0.209  24.3578  61.6396  31.8406
 N10  HB1   H  HCH2   0   0.225  24.7631  60.1298  30.0003
 N10  HB2   H  HCH2   0   0.228  24.7403  59.2511  31.5296
 N10  HN1   H  HNH1   0   0.390  21.1461  57.9183  29.6622
 N10  HA11  H  HCH2   0   0.239  21.3743  55.9087  31.8197
 N10  HA12  H  HCH2   0   0.245  19.8896  56.3598  31.0089
 N10  HB21  H  HCH2   0   0.219  20.5864  54.1755  30.2510
 N10  HB22  H  HCH2   0   0.217  20.6621  55.2969  28.9109
 N10  HG31  H  HCH2   0   0.212  23.1275  55.4874  29.1698
 N10  HG32  H  HCH2   0   0.207  23.0799  54.4468  30.5779
 N10  HD41  H  HCH2   0   0.206  22.2195  52.5739  29.1810
 N10  HD42  H  HCH2   0   0.206  22.2166  53.6076  27.7688
 N10  HG51  H  HCH2   0   0.210  24.6848  53.8915  27.9541
 N10  HG52  H  HCH2   0   0.209  24.7024  52.8939  29.3896
 N10  HD61  H  HCH3   0   0.214  23.8269  51.9425  26.6074
 N10  HD62  H  HCH3   0   0.224  25.3611  51.5604  27.3822
 N10  HD63  H  HCH3   0   0.215  23.8563  50.9401  28.0542
 N10  HN1A  H  HNH2   0   0.333  23.1747  60.4945  33.4365
 N10  HN2   H  HNH2   0   0.337  21.9638  61.3469  32.7489

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
 N10  C1   OG    single  1.338  0.020  1.338
 N10  C1   N1    single  1.347  0.020  1.347
 N10  C1   O2    double  1.215  0.020  1.215
 N10  N    CA    single  1.458  0.019  1.458
 N10  N    HN1A  single  0.890  0.020  1.040
 N10  N    HN2   single  0.890  0.020  1.040
 N10  CA   CB    single  1.530  0.020  1.530
 N10  CA   C     single  1.525  0.021  1.525
 N10  CA   HA    single  0.970  0.020  0.970
 N10  CB   OG    single  1.426  0.020  1.426
 N10  CB   HB1   single  0.970  0.020  1.090
 N10  CB   HB2   single  0.970  0.020  1.090
 N10  N1   CA1   single  1.445  0.020  1.445
 N10  N1   HN1   single  0.860  0.020  1.020
 N10  CA1  CB2   single  1.525  0.020  1.525
 N10  CA1  HA11  single  0.970  0.020  1.090
 N10  CA1  HA12  single  0.970  0.020  1.090
 N10  CB2  CG3   single  1.523  0.020  1.523
 N10  CB2  HB21  single  0.970  0.020  1.090
 N10  CB2  HB22  single  0.970  0.020  1.090
 N10  CG3  CD4   single  1.523  0.020  1.523
 N10  CG3  HG31  single  0.970  0.020  1.090
 N10  CG3  HG32  single  0.970  0.020  1.090
 N10  CD4  CG5   single  1.524  0.020  1.524
 N10  CD4  HD41  single  0.970  0.020  1.090
 N10  CD4  HD42  single  0.970  0.020  1.090
 N10  CG5  CD6   single  1.522  0.020  1.522
 N10  CG5  HG51  single  0.970  0.020  1.090
 N10  CG5  HG52  single  0.970  0.020  1.090
 N10  CD6  HD61  single  0.970  0.020  1.090
 N10  CD6  HD62  single  0.970  0.020  1.090
 N10  CD6  HD63  single  0.970  0.020  1.090
 N10  C    O     deloc   1.231  0.020  1.231
 N10  C    OXT   deloc   1.246  0.020  1.246

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
 N10  N1    C1   OG    110.31  3.000
 N10  N1    C1   O2    124.85  3.000
 N10  OG    C1   O2    124.82  3.000
 N10  HN2   N    HN1A  107.70  3.000
 N10  HN2   N    CA    108.24  3.000
 N10  HN1A  N    CA    110.59  3.000
 N10  HA    CA   C     109.00  3.000
 N10  HA    CA   CB    109.00  3.000
 N10  C     CA   CB    110.10  1.900
 N10  HA    CA   N     110.00  3.000
 N10  C     CA   N     111.00  2.800
 N10  CB    CA   N     110.50  1.700
 N10  HB2   CB   HB1   108.06  3.000
 N10  HB2   CB   OG    110.61  3.000
 N10  HB1   CB   OG    106.72  3.000
 N10  HB2   CB   CA    111.08  3.000
 N10  HB1   CB   CA    110.15  3.000
 N10  OG    CB   CA    110.12  3.000
 N10  CB    OG   C1    119.05  3.000
 N10  HN1   N1   CA1   117.88  3.000
 N10  HN1   N1   C1    118.19  3.000
 N10  CA1   N1   C1    123.71  3.000
 N10  HA12  CA1  HA11  106.75  3.000
 N10  HA12  CA1  CB2   109.40  3.000
 N10  HA11  CA1  CB2   110.00  3.000
 N10  HA12  CA1  N1    108.38  3.000
 N10  HA11  CA1  N1    108.15  3.000
 N10  CB2   CA1  N1    113.91  3.000
 N10  HB22  CB2  HB21  106.03  3.000
 N10  HB22  CB2  CG3   109.68  3.000
 N10  HB21  CB2  CG3   109.61  3.000
 N10  HB22  CB2  CA1   109.49  3.000
 N10  HB21  CB2  CA1   107.46  3.000
 N10  CG3   CB2  CA1   114.23  3.000
 N10  HG32  CG3  HG31  106.24  3.000
 N10  HG32  CG3  CD4   109.26  3.000
 N10  HG31  CG3  CD4   109.16  3.000
 N10  HG32  CG3  CB2   109.46  3.000
 N10  HG31  CG3  CB2   109.66  3.000
 N10  CD4   CG3  CB2   112.84  3.000
 N10  HD42  CD4  HD41  106.01  3.000
 N10  HD42  CD4  CG5   109.23  3.000
 N10  HD41  CD4  CG5   109.30  3.000
 N10  HD42  CD4  CG3   109.58  3.000
 N10  HD41  CD4  CG3   109.30  3.000
 N10  CG5   CD4  CG3   113.18  3.000
 N10  HG52  CG5  HG51  106.03  3.000
 N10  HG52  CG5  CD6   109.58  3.000
 N10  HG51  CG5  CD6   109.60  3.000
 N10  HG52  CG5  CD4   109.23  3.000
 N10  HG51  CG5  CD4   109.25  3.000
 N10  CD6   CG5  CD4   112.92  3.000
 N10  HD63  CD6  HD62  107.61  3.000
 N10  HD63  CD6  HD61  107.47  3.000
 N10  HD62  CD6  HD61  107.56  3.000
 N10  HD63  CD6  CG5   111.15  3.000
 N10  HD62  CD6  CG5   111.63  3.000
 N10  HD61  CD6  CG5   111.21  3.000
 N10  OXT   C    O     127.15  3.000
 N10  OXT   C    CA    117.03  3.000
 N10  O     C    CA    120.80  1.700

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
 N10  Var_01  CA    CB   OG   C1   -100.22  30.0  1
 N10  Var_02  CB2   CA1  N1   C1   -103.68  30.0  3
 N10  Var_03  CA1   N1   C1   O2     -4.71  30.0  2
 N10  Var_04  N1    C1   OG   CB    165.72  30.0  1
 N10  Var_05  CG3   CB2  CA1  N1     61.65  30.0  3
 N10  Var_06  CD4   CG3  CB2  CA1   175.11  30.0  3
 N10  Var_07  CG5   CD4  CG3  CB2   178.45  30.0  3
 N10  Var_08  CD6   CG5  CD4  CG3   178.33  30.0  3
 N10  Var_09  HD61  CD6  CG5  CD4    59.48  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
 N10  chir_01  CA  N  CB  C  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
 N10  plan-1  CA   0.020
 N10  plan-1  C    0.020
 N10  plan-1  O    0.020
 N10  plan-1  OXT  0.020
 N10  plan-2  C1   0.020
 N10  plan-2  O2   0.020
 N10  plan-2  OG   0.020
 N10  plan-2  N1   0.020

