# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 16:37:49 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(5-methoxypentyl)-beta-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(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
 N7E  N7E  N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(5-methoxypentyl)-beta-alaninamide  ligand  57  26  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N7E
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
 N7E  O01  O  OH1   0  -0.732  -6.9921  -3.0034  -1.0859
 N7E  P02  P  P     0   1.454  -6.2937  -2.2539   0.1359
 N7E  O03  O  OH1   0  -0.745  -7.4443  -1.6218   1.0492
 N7E  O04  O  O     0  -0.711  -5.3756  -3.0400   0.9814
 N7E  O05  O  O2    0  -0.586  -5.6606  -1.0622  -0.7093
 N7E  C06  C  CH2   0  -0.150  -4.9374  -0.0162  -0.0452
 N7E  C07  C  CT    0  -0.161  -4.2256   0.8275  -1.1014
 N7E  C08  C  CH3   0  -0.670  -3.2015  -0.0224  -1.8564
 N7E  C09  C  CH3   0  -0.649  -5.2381   1.3990  -2.0989
 N7E  C10  C  CH1   0  -0.034  -3.5205   2.0319  -0.4173
 N7E  O11  O  OH1   0  -0.661  -4.4199   2.8635   0.2651
 N7E  C12  C  C     0   0.522  -2.4145   1.6197   0.5544
 N7E  O13  O  O     0  -0.500  -2.6844   1.4023   1.7313
 N7E  N14  N  NH1   0  -0.640  -1.1795   1.5385   0.0596
 N7E  C15  C  CH2   0  -0.234  -0.0323   1.1792   0.8713
 N7E  C16  C  CH2   0  -0.639   1.2386   1.3536   0.0600
 N7E  C17  C  C     0   0.571   2.4843   1.1018   0.8860
 N7E  O18  O  O     0  -0.503   2.4886   1.1820   2.1072
 N7E  N19  N  NH1   0  -0.647   3.5818   0.8096   0.1752
 N7E  C20  C  CH2   0  -0.234   4.8905   0.6510   0.7764
 N7E  C21  C  CH2   0  -0.471   5.9007   0.1709  -0.2524
 N7E  C22  C  CH2   0  -0.428   7.2930   0.0270   0.3473
 N7E  C23  C  CH2   0  -0.462   8.3223  -0.4547  -0.6675
 N7E  C24  C  CH2   0  -0.120   9.7033  -0.5671  -0.0530
 N7E  O25  O  O2    0  -0.488  10.6174  -1.0150  -1.0242
 N7E  C26  C  CH3   0  -0.396  11.9292  -1.1008  -0.5326
 N7E  H1   H  HOH1  0   0.503  -7.3345  -3.8791  -0.8617
 N7E  H2   H  HOH1  0   0.495  -8.1271  -1.1227   0.5815
 N7E  H3   H  HCH2  0   0.243  -5.6395   0.5958   0.5275
 N7E  H4   H  HCH2  0   0.245  -4.2195  -0.4593   0.6491
 N7E  H5   H  HCH3  0   0.249  -3.7030  -0.7520  -2.4915
 N7E  H6   H  HCH3  0   0.234  -2.5827   0.5973  -2.5090
 N7E  H7   H  HCH3  0   0.236  -2.5385  -0.5716  -1.1872
 N7E  H8   H  HCH3  0   0.236  -5.9977   2.0050  -1.6048
 N7E  H9   H  HCH3  0   0.231  -4.7314   2.0313  -2.8311
 N7E  H10  H  HCH3  0   0.241  -5.7428   0.6059  -2.6490
 N7E  H11  H  HCH1  0   0.257  -3.0811   2.6260  -1.2267
 N7E  H12  H  HOH1  0   0.446  -4.4424   2.5788   1.1879
 N7E  H13  H  HNH1  0   0.408  -1.0297   1.7697  -0.9099
 N7E  H14  H  HCH2  0   0.249  -0.0033   1.8153   1.7564
 N7E  H15  H  HCH2  0   0.249  -0.1254   0.1465   1.2154
 N7E  H16  H  HCH2  0   0.273   1.2299   0.6963  -0.8136
 N7E  H17  H  HCH2  0   0.288   1.2946   2.3782  -0.3233
 N7E  H18  H  HNH1  0   0.401   3.5189   0.8036  -0.8305
 N7E  H19  H  HCH2  0   0.229   5.2254   1.5993   1.2094
 N7E  H20  H  HCH2  0   0.233   4.8269  -0.0674   1.5969
 N7E  H21  H  HCH2  0   0.232   5.5741  -0.7892  -0.6632
 N7E  H22  H  HCH2  0   0.230   5.9354   0.8766  -1.0888
 N7E  H23  H  HCH2  0   0.221   7.6103   0.9901   0.7603
 N7E  H24  H  HCH2  0   0.222   7.2546  -0.6710   1.1899
 N7E  H25  H  HCH2  0   0.224   8.0185  -1.4279  -1.0650
 N7E  H26  H  HCH2  0   0.223   8.3572   0.2386  -1.5135
 N7E  H27  H  HCH2  0   0.191  10.0138   0.4105   0.3460
 N7E  H28  H  HCH2  0   0.192   9.6772  -1.2598   0.8019
 N7E  H29  H  HCH3  0   0.232  12.5720  -1.4475  -1.3414
 N7E  H30  H  HCH3  0   0.202  12.3041  -0.1299  -0.1861
 N7E  H31  H  HCH3  0   0.201  12.0137  -1.8080   0.3017

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
 N7E  C26  O25  single  1.403  0.020  1.403
 N7E  O25  C24  single  1.407  0.020  1.407
 N7E  C24  C23  single  1.516  0.020  1.516
 N7E  C23  C22  single  1.524  0.020  1.524
 N7E  C22  C21  single  1.523  0.020  1.523
 N7E  C21  C20  single  1.520  0.020  1.520
 N7E  C09  C07  single  1.532  0.020  1.532
 N7E  N19  C20  single  1.449  0.020  1.449
 N7E  N19  C17  single  1.340  0.020  1.340
 N7E  C16  C17  single  1.516  0.020  1.516
 N7E  C16  C15  single  1.518  0.020  1.518
 N7E  C17  O18  double  1.224  0.020  1.224
 N7E  C08  C07  single  1.530  0.020  1.530
 N7E  C07  C06  single  1.528  0.020  1.528
 N7E  C07  C10  single  1.554  0.020  1.554
 N7E  C06  O05  single  1.435  0.020  1.435
 N7E  C15  N14  single  1.451  0.020  1.451
 N7E  N14  C12  single  1.333  0.020  1.333
 N7E  O13  C12  double  1.227  0.020  1.227
 N7E  C12  C10  single  1.529  0.020  1.529
 N7E  C10  O11  single  1.402  0.020  1.402
 N7E  O05  P02  single  1.592  0.020  1.592
 N7E  O04  P02  double  1.475  0.020  1.475
 N7E  P02  O01  single  1.595  0.020  1.595
 N7E  P02  O03  single  1.599  0.020  1.599
 N7E  O01  H1   single  0.850  0.020  0.980
 N7E  O03  H2   single  0.850  0.020  0.980
 N7E  C06  H3   single  0.970  0.020  1.090
 N7E  C06  H4   single  0.970  0.020  1.090
 N7E  C08  H5   single  0.970  0.020  1.090
 N7E  C08  H6   single  0.970  0.020  1.090
 N7E  C08  H7   single  0.970  0.020  1.090
 N7E  C09  H8   single  0.970  0.020  1.090
 N7E  C09  H9   single  0.970  0.020  1.090
 N7E  C09  H10  single  0.970  0.020  1.090
 N7E  C10  H11  single  0.970  0.020  1.090
 N7E  O11  H12  single  0.850  0.020  0.980
 N7E  N14  H13  single  0.860  0.020  1.020
 N7E  C15  H14  single  0.970  0.020  1.090
 N7E  C15  H15  single  0.970  0.020  1.090
 N7E  C16  H16  single  0.970  0.020  1.090
 N7E  C16  H17  single  0.970  0.020  1.090
 N7E  N19  H18  single  0.860  0.020  1.020
 N7E  C20  H19  single  0.970  0.020  1.090
 N7E  C20  H20  single  0.970  0.020  1.090
 N7E  C21  H21  single  0.970  0.020  1.090
 N7E  C21  H22  single  0.970  0.020  1.090
 N7E  C22  H23  single  0.970  0.020  1.090
 N7E  C22  H24  single  0.970  0.020  1.090
 N7E  C23  H25  single  0.970  0.020  1.090
 N7E  C23  H26  single  0.970  0.020  1.090
 N7E  C24  H27  single  0.970  0.020  1.090
 N7E  C24  H28  single  0.970  0.020  1.090
 N7E  C26  H29  single  0.970  0.020  1.090
 N7E  C26  H30  single  0.970  0.020  1.090
 N7E  C26  H31  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
 N7E  H1   O01  P02  113.78  3.000
 N7E  O05  P02  O04  117.11  3.000
 N7E  O04  P02  O03  109.33  3.000
 N7E  O05  P02  O03  107.06  3.000
 N7E  O03  P02  O01  107.95  3.000
 N7E  O04  P02  O01  117.47  3.000
 N7E  O05  P02  O01   96.85  3.000
 N7E  H2   O03  P02  115.85  3.000
 N7E  C06  O05  P02  120.03  3.000
 N7E  H4   C06  H3   108.42  3.000
 N7E  H4   C06  C07  110.93  3.000
 N7E  H3   C06  C07  110.62  3.000
 N7E  H4   C06  O05  109.25  3.000
 N7E  H3   C06  O05  109.08  3.000
 N7E  C07  C06  O05  108.51  3.000
 N7E  C10  C07  C09  107.30  3.000
 N7E  C10  C07  C08  110.12  3.000
 N7E  C09  C07  C08  109.16  3.000
 N7E  C10  C07  C06  109.57  3.000
 N7E  C08  C07  C06  110.26  3.000
 N7E  C09  C07  C06  110.38  3.000
 N7E  H7   C08  H6   107.94  3.000
 N7E  H7   C08  H5   107.47  3.000
 N7E  H6   C08  H5   107.00  3.000
 N7E  H7   C08  C07  112.58  3.000
 N7E  H6   C08  C07  111.04  3.000
 N7E  H5   C08  C07  110.58  3.000
 N7E  H10  C09  H9   107.33  3.000
 N7E  H10  C09  H8   108.11  3.000
 N7E  H9   C09  H8   107.78  3.000
 N7E  H10  C09  C07  111.32  3.000
 N7E  H9   C09  C07  110.24  3.000
 N7E  H8   C09  C07  111.89  3.000
 N7E  H11  C10  C12  108.99  3.000
 N7E  H11  C10  O11  107.16  3.000
 N7E  C12  C10  O11  108.34  3.000
 N7E  H11  C10  C07  106.07  3.000
 N7E  O11  C10  C07  112.51  3.000
 N7E  C12  C10  C07  113.52  3.000
 N7E  H12  O11  C10  107.75  3.000
 N7E  N14  C12  O13  123.31  3.000
 N7E  O13  C12  C10  119.89  3.000
 N7E  N14  C12  C10  116.79  3.000
 N7E  H13  N14  C15  118.53  3.000
 N7E  H13  N14  C12  118.74  3.000
 N7E  C15  N14  C12  122.69  3.000
 N7E  H15  C15  H14  107.34  3.000
 N7E  H15  C15  C16  110.38  3.000
 N7E  H14  C15  C16  110.16  3.000
 N7E  H15  C15  N14  110.06  3.000
 N7E  H14  C15  N14  109.32  3.000
 N7E  C16  C15  N14  109.55  3.000
 N7E  H17  C16  H16  106.45  3.000
 N7E  H17  C16  C17  107.70  3.000
 N7E  H16  C16  C17  110.01  3.000
 N7E  H17  C16  C15  109.71  3.000
 N7E  H16  C16  C15  110.58  3.000
 N7E  C17  C16  C15  112.20  3.000
 N7E  N19  C17  O18  122.74  3.000
 N7E  O18  C17  C16  122.40  3.000
 N7E  N19  C17  C16  114.85  3.000
 N7E  H18  N19  C20  118.02  3.000
 N7E  H18  N19  C17  118.66  3.000
 N7E  C20  N19  C17  122.93  3.000
 N7E  H20  C20  H19  106.88  3.000
 N7E  H20  C20  C21  109.84  3.000
 N7E  H19  C20  C21  109.76  3.000
 N7E  H20  C20  N19  109.33  3.000
 N7E  H19  C20  N19  110.22  3.000
 N7E  C21  C20  N19  110.74  3.000
 N7E  H22  C21  H21  106.75  3.000
 N7E  H22  C21  C22  109.43  3.000
 N7E  H21  C21  C22  109.75  3.000
 N7E  H22  C21  C20  109.54  3.000
 N7E  H21  C21  C20  109.45  3.000
 N7E  C22  C21  C20  111.78  3.000
 N7E  H24  C22  H23  106.30  3.000
 N7E  H24  C22  C23  109.55  3.000
 N7E  H23  C22  C23  109.48  3.000
 N7E  H24  C22  C21  109.35  3.000
 N7E  H23  C22  C21  109.30  3.000
 N7E  C23  C22  C21  112.66  3.000
 N7E  H26  C23  H25  106.94  3.000
 N7E  H26  C23  C24  109.35  3.000
 N7E  H25  C23  C24  109.53  3.000
 N7E  H26  C23  C22  109.64  3.000
 N7E  H25  C23  C22  109.61  3.000
 N7E  C24  C23  C22  111.65  3.000
 N7E  H28  C24  H27  106.51  3.000
 N7E  H28  C24  O25  110.56  3.000
 N7E  H27  C24  O25  110.47  3.000
 N7E  H28  C24  C23  109.88  3.000
 N7E  H27  C24  C23  109.77  3.000
 N7E  O25  C24  C23  109.62  3.000
 N7E  C26  O25  C24  112.64  3.000
 N7E  H31  C26  H30  107.70  3.000
 N7E  H31  C26  H29  108.30  3.000
 N7E  H30  C26  H29  108.33  3.000
 N7E  H31  C26  O25  112.20  3.000
 N7E  H30  C26  O25  112.08  3.000
 N7E  H29  C26  O25  108.11  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
 N7E  CONST_01  C15  N14  C12  C10   180.00   0.0  0
 N7E  CONST_02  C15  N14  C12  O13     0.00   0.0  0
 N7E  CONST_03  C20  N19  C17  C16   180.00   0.0  0
 N7E  CONST_04  C20  N19  C17  O18     0.00   0.0  0
 N7E  CONST_05  H13  N14  C12  C10     0.00   0.0  0
 N7E  CONST_06  H18  N19  C17  C16     0.00   0.0  0
 N7E  Var_01    C07  C06  O05  P02   169.28  30.0  1
 N7E  Var_02    C09  C07  C06  O05    57.84  30.0  1
 N7E  Var_03    C16  C15  N14  C12  -172.62  30.0  1
 N7E  Var_04    C17  C16  C15  N14   175.37  30.0  1
 N7E  Var_05    N19  C17  C16  C15   159.24  30.0  3
 N7E  Var_06    C21  C20  N19  C17   173.61  30.0  3
 N7E  Var_07    C22  C21  C20  N19   178.68  30.0  1
 N7E  Var_08    C23  C22  C21  C20   179.96  30.0  1
 N7E  Var_09    C24  C23  C22  C21   179.03  30.0  1
 N7E  Var_10    O25  C24  C23  C22   179.95  30.0  1
 N7E  Var_11    H8   C09  C07  C06    58.01  30.0  3
 N7E  Var_12    H5   C08  C07  C06    69.82  30.0  3
 N7E  Var_13    H29  C26  O25  C24  -179.72  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
 N7E  chir_01  C10  C07  C12  O11  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
 N7E  plan-1  C10  0.020
 N7E  plan-1  C12  0.020
 N7E  plan-1  O13  0.020
 N7E  plan-1  N14  0.020
 N7E  plan-1  C15  0.020
 N7E  plan-1  H13  0.020
 N7E  plan-2  C16  0.020
 N7E  plan-2  C17  0.020
 N7E  plan-2  O18  0.020
 N7E  plan-2  N19  0.020
 N7E  plan-2  C20  0.020
 N7E  plan-2  H18  0.020

