# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 10:57:54 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: {[3-(dodecanoylamino)propyl](dimethyl)ammonio}acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([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
 BEQ  BEQ  {[3-(dodecanoylamino)propyl](dimethyl)ammonio}acetate  ligand  62  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BEQ
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
 BEQ  N1    N  NT     1  -0.385  12.4305  -5.5088   6.2084
 BEQ  CB    C  CH3    0  -0.548  13.5799  -5.4991   7.1540
 BEQ  CG    C  CH3    0  -0.545  11.9228  -6.9076   6.1138
 BEQ  CD    C  CH2    0  -0.480  12.9324  -5.0544   4.8649
 BEQ  CE    C  C      0   0.456  11.9270  -4.9282   3.6924
 BEQ  OE1   O  OC    -1  -0.565  10.7302  -5.2061   3.8709
 BEQ  OE2   O  O      0  -0.589  12.4816  -4.5481   2.6519
 BEQ  C1    C  CH2    0  -0.302  11.3224  -4.6410   6.7465
 BEQ  C2    C  CH2    0  -0.497  11.6828  -3.1777   6.9225
 BEQ  C3    C  CH2    0  -0.303  10.4275  -2.3513   7.2073
 BEQ  N2    N  NH1    0  -0.639   9.4390  -2.4259   6.1552
 BEQ  C4    C  C      0   0.575   9.6170  -1.8783   4.9371
 BEQ  O     O  O      0  -0.503  10.5685  -1.1533   4.6812
 BEQ  C5    C  CH2    0  -0.587   8.5721  -2.2528   3.9111
 BEQ  C6    C  CH2    0  -0.414   8.4260  -1.2436   2.7820
 BEQ  C7    C  CH2    0  -0.414   7.3739  -1.6734   1.7681
 BEQ  C8    C  CH2    0  -0.412   7.2139  -0.6876   0.6172
 BEQ  C9    C  CH2    0  -0.411   6.1522  -1.1129  -0.3885
 BEQ  C10   C  CH2    0  -0.412   5.9860  -0.1345  -1.5452
 BEQ  C11   C  CH2    0  -0.411   4.9159  -0.5627  -2.5409
 BEQ  C12   C  CH2    0  -0.411   4.7434   0.4096  -3.7018
 BEQ  C13   C  CH2    0  -0.406   3.6647  -0.0201  -4.6876
 BEQ  C14   C  CH2    0  -0.418   3.4889   0.9463  -5.8531
 BEQ  C15   C  CH3    0  -0.662   2.4044   0.5067  -6.8267
 BEQ  HB1   H  HCH3   0   0.289  13.2297  -5.7804   8.1442
 BEQ  HB2   H  HCH3   0   0.291  14.3278  -6.2108   6.8138
 BEQ  HB3   H  HCH3   0   0.293  14.0215  -4.5077   7.1890
 BEQ  HG1   H  HCH3   0   0.281  12.7081  -7.5364   5.6984
 BEQ  HG2   H  HCH3   0   0.281  11.6613  -7.2589   7.1087
 BEQ  HG3   H  HCH3   0   0.296  11.0539  -6.9286   5.4665
 BEQ  HD1   H  HCH2   0   0.299  13.4275  -4.0954   5.0118
 BEQ  HD2   H  HCH2   0   0.301  13.7124  -5.7640   4.5832
 BEQ  H11   H  HCH2   0   0.283  11.0353  -5.0805   7.7031
 BEQ  H12   H  HCH2   0   0.303  10.4987  -4.7543   6.0483
 BEQ  H21   H  HCH2   0   0.262  12.3767  -3.0389   7.7534
 BEQ  H22   H  HCH2   0   0.259  12.1604  -2.7718   6.0306
 BEQ  H31   H  HCH2   0   0.259   9.9500  -2.6922   8.1259
 BEQ  H32   H  HCH2   0   0.261  10.7201  -1.3135   7.3700
 BEQ  HN2   H  HNH1   0   0.401   8.6477  -3.0319   6.2962
 BEQ  H51   H  HCH2   0   0.247   7.6067  -2.4158   4.3990
 BEQ  H52   H  HCH2   0   0.272   8.8738  -3.2257   3.5073
 BEQ  H61   H  HCH2   0   0.221   9.3859  -1.1126   2.2766
 BEQ  H62   H  HCH2   0   0.218   8.1560  -0.2655   3.1922
 BEQ  H71   H  HCH2   0   0.209   6.4099  -1.8001   2.2733
 BEQ  H72   H  HCH2   0   0.210   7.6367  -2.6586   1.3671
 BEQ  H81   H  HCH2   0   0.207   6.9595   0.3000   1.0177
 BEQ  H82   H  HCH2   0   0.208   8.1748  -0.5685   0.1045
 BEQ  H91   H  HCH2   0   0.206   6.4048  -2.1024  -0.7855
 BEQ  H92   H  HCH2   0   0.206   5.1923  -1.2303   0.1269
 BEQ  H101  H  HCH2   0   0.206   6.9434  -0.0210  -2.0660
 BEQ  H102  H  HCH2   0   0.206   5.7374   0.8565  -1.1492
 BEQ  H111  H  HCH2   0   0.206   5.1633  -1.5550  -2.9343
 BEQ  H112  H  HCH2   0   0.206   3.9596  -0.6752  -2.0178
 BEQ  H121  H  HCH2   0   0.205   4.5008   1.4035  -3.3094
 BEQ  H122  H  HCH2   0   0.206   5.6972   0.5174  -4.2303
 BEQ  H131  H  HCH2   0   0.205   3.9049  -1.0155  -5.0780
 BEQ  H132  H  HCH2   0   0.205   2.7111  -0.1258  -4.1580
 BEQ  H141  H  HCH2   0   0.209   3.2507   1.9417  -5.4656
 BEQ  H142  H  HCH2   0   0.209   4.4405   1.0481  -6.3841
 BEQ  H151  H  HCH3   0   0.215   2.6356  -0.4671  -7.2627
 BEQ  H152  H  HCH3   0   0.225   2.2882   1.2160  -7.6470
 BEQ  H153  H  HCH3   0   0.215   1.4383   0.4200  -6.3256

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
 BEQ  N1   CB    single  1.488  0.020  1.488
 BEQ  N1   CG    single  1.491  0.020  1.491
 BEQ  N1   CD    single  1.505  0.020  1.505
 BEQ  N1   C1    single  1.507  0.020  1.507
 BEQ  CB   HB1   single  0.970  0.020  1.090
 BEQ  CB   HB2   single  0.970  0.020  1.090
 BEQ  CB   HB3   single  0.970  0.020  1.090
 BEQ  CG   HG1   single  0.970  0.020  1.090
 BEQ  CG   HG2   single  0.970  0.020  1.090
 BEQ  CG   HG3   single  0.970  0.020  1.090
 BEQ  CD   CE    single  1.550  0.020  1.550
 BEQ  CD   HD1   single  0.970  0.020  1.090
 BEQ  CD   HD2   single  0.970  0.020  1.090
 BEQ  CE   OE1   deloc   1.242  0.020  1.242
 BEQ  CE   OE2   deloc   1.239  0.020  1.239
 BEQ  C1   C2    single  1.517  0.020  1.517
 BEQ  C1   H11   single  0.970  0.020  1.090
 BEQ  C1   H12   single  0.970  0.020  1.090
 BEQ  C2   C3    single  1.530  0.020  1.530
 BEQ  C2   H21   single  0.970  0.020  1.090
 BEQ  C2   H22   single  0.970  0.020  1.090
 BEQ  C3   N2    single  1.446  0.020  1.446
 BEQ  C3   H31   single  0.970  0.020  1.090
 BEQ  C3   H32   single  0.970  0.020  1.090
 BEQ  N2   C4    single  1.347  0.020  1.347
 BEQ  N2   HN2   single  0.860  0.020  1.020
 BEQ  C4   O     double  1.223  0.020  1.223
 BEQ  C4   C5    single  1.512  0.020  1.512
 BEQ  C5   C6    single  1.521  0.020  1.521
 BEQ  C5   H51   single  0.970  0.020  1.090
 BEQ  C5   H52   single  0.970  0.020  1.090
 BEQ  C6   C7    single  1.523  0.020  1.523
 BEQ  C6   H61   single  0.970  0.020  1.090
 BEQ  C6   H62   single  0.970  0.020  1.090
 BEQ  C7   C8    single  1.524  0.020  1.524
 BEQ  C7   H71   single  0.970  0.020  1.090
 BEQ  C7   H72   single  0.970  0.020  1.090
 BEQ  C8   C9    single  1.523  0.020  1.523
 BEQ  C8   H81   single  0.970  0.020  1.090
 BEQ  C8   H82   single  0.970  0.020  1.090
 BEQ  C9   C10   single  1.524  0.020  1.524
 BEQ  C9   H91   single  0.970  0.020  1.090
 BEQ  C9   H92   single  0.970  0.020  1.090
 BEQ  C10  C11   single  1.523  0.020  1.523
 BEQ  C10  H101  single  0.970  0.020  1.090
 BEQ  C10  H102  single  0.970  0.020  1.090
 BEQ  C11  C12   single  1.524  0.020  1.524
 BEQ  C11  H111  single  0.970  0.020  1.090
 BEQ  C11  H112  single  0.970  0.020  1.090
 BEQ  C12  C13   single  1.523  0.020  1.523
 BEQ  C12  H121  single  0.970  0.020  1.090
 BEQ  C12  H122  single  0.970  0.020  1.090
 BEQ  C13  C14   single  1.524  0.020  1.524
 BEQ  C13  H131  single  0.970  0.020  1.090
 BEQ  C13  H132  single  0.970  0.020  1.090
 BEQ  C14  C15   single  1.522  0.020  1.522
 BEQ  C14  H141  single  0.970  0.020  1.090
 BEQ  C14  H142  single  0.970  0.020  1.090
 BEQ  C15  H151  single  0.970  0.020  1.090
 BEQ  C15  H152  single  0.970  0.020  1.090
 BEQ  C15  H153  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
 BEQ  C1    N1   CD    112.97  3.000
 BEQ  C1    N1   CG    108.22  3.000
 BEQ  CD    N1   CG    109.89  3.000
 BEQ  C1    N1   CB    109.71  3.000
 BEQ  CD    N1   CB    107.92  3.000
 BEQ  CG    N1   CB    108.02  3.000
 BEQ  HB3   CB   HB2   109.15  3.000
 BEQ  HB3   CB   HB1   109.75  3.000
 BEQ  HB2   CB   HB1   109.71  3.000
 BEQ  HB3   CB   N1    109.91  3.000
 BEQ  HB2   CB   N1    109.16  3.000
 BEQ  HB1   CB   N1    109.15  3.000
 BEQ  HG3   CG   HG2   110.33  3.000
 BEQ  HG3   CG   HG1   109.84  3.000
 BEQ  HG2   CG   HG1   109.64  3.000
 BEQ  HG3   CG   N1    109.21  3.000
 BEQ  HG2   CG   N1    109.09  3.000
 BEQ  HG1   CG   N1    108.70  3.000
 BEQ  HD2   CD   HD1   106.40  3.000
 BEQ  HD2   CD   CE    108.75  3.000
 BEQ  HD1   CD   CE    108.98  3.000
 BEQ  HD2   CD   N1    105.81  3.000
 BEQ  HD1   CD   N1    107.28  3.000
 BEQ  CE    CD   N1    118.93  3.000
 BEQ  OE2   CE   OE1   128.39  3.000
 BEQ  OE2   CE   CD    111.72  3.000
 BEQ  OE1   CE   CD    119.89  3.000
 BEQ  H12   C1   H11   108.79  3.000
 BEQ  H12   C1   C2    110.82  3.000
 BEQ  H11   C1   C2    110.44  3.000
 BEQ  H12   C1   N1    105.56  3.000
 BEQ  H11   C1   N1    105.94  3.000
 BEQ  C2    C1   N1    114.97  3.000
 BEQ  H22   C2   H21   107.28  3.000
 BEQ  H22   C2   C3    108.10  3.000
 BEQ  H21   C2   C3    108.14  3.000
 BEQ  H22   C2   C1    111.60  3.000
 BEQ  H21   C2   C1    111.22  3.000
 BEQ  C3    C2   C1    110.35  3.000
 BEQ  H32   C3   H31   106.83  3.000
 BEQ  H32   C3   N2    109.95  3.000
 BEQ  H31   C3   N2    107.32  3.000
 BEQ  H32   C3   C2    108.77  3.000
 BEQ  H31   C3   C2    110.34  3.000
 BEQ  N2    C3   C2    113.44  3.000
 BEQ  HN2   N2   C4    118.37  3.000
 BEQ  HN2   N2   C3    117.82  3.000
 BEQ  C4    N2   C3    123.14  3.000
 BEQ  C5    C4   O     122.85  3.000
 BEQ  C5    C4   N2    114.94  3.000
 BEQ  O     C4   N2    122.20  3.000
 BEQ  H52   C5   H51   105.97  3.000
 BEQ  H52   C5   C6    109.99  3.000
 BEQ  H51   C5   C6    110.19  3.000
 BEQ  H52   C5   C4    106.25  3.000
 BEQ  H51   C5   C4    110.14  3.000
 BEQ  C6    C5   C4    113.94  3.000
 BEQ  H62   C6   H61   106.43  3.000
 BEQ  H62   C6   C7    109.35  3.000
 BEQ  H61   C6   C7    109.44  3.000
 BEQ  H62   C6   C5    109.77  3.000
 BEQ  H61   C6   C5    109.78  3.000
 BEQ  C7    C6   C5    111.91  3.000
 BEQ  H72   C7   H71   106.01  3.000
 BEQ  H72   C7   C8    109.29  3.000
 BEQ  H71   C7   C8    109.31  3.000
 BEQ  H72   C7   C6    109.37  3.000
 BEQ  H71   C7   C6    109.48  3.000
 BEQ  C8    C7   C6    113.13  3.000
 BEQ  H82   C8   H81   106.07  3.000
 BEQ  H82   C8   C9    109.44  3.000
 BEQ  H81   C8   C9    109.35  3.000
 BEQ  H82   C8   C7    109.37  3.000
 BEQ  H81   C8   C7    109.35  3.000
 BEQ  C9    C8   C7    113.04  3.000
 BEQ  H92   C9   H91   106.00  3.000
 BEQ  H92   C9   C10   109.29  3.000
 BEQ  H91   C9   C10   109.26  3.000
 BEQ  H92   C9   C8    109.26  3.000
 BEQ  H91   C9   C8    109.31  3.000
 BEQ  C10   C9   C8    113.45  3.000
 BEQ  H102  C10  H101  106.04  3.000
 BEQ  H102  C10  C11   109.34  3.000
 BEQ  H101  C10  C11   109.41  3.000
 BEQ  H102  C10  C9    109.33  3.000
 BEQ  H101  C10  C9    109.39  3.000
 BEQ  C11   C10  C9    113.09  3.000
 BEQ  H112  C11  H111  105.99  3.000
 BEQ  H112  C11  C12   109.29  3.000
 BEQ  H111  C11  C12   109.26  3.000
 BEQ  H112  C11  C10   109.27  3.000
 BEQ  H111  C11  C10   109.31  3.000
 BEQ  C12   C11  C10   113.46  3.000
 BEQ  H122  C12  H121  106.03  3.000
 BEQ  H122  C12  C13   109.39  3.000
 BEQ  H121  C12  C13   109.33  3.000
 BEQ  H122  C12  C11   109.37  3.000
 BEQ  H121  C12  C11   109.32  3.000
 BEQ  C13   C12  C11   113.15  3.000
 BEQ  H132  C13  H131  105.98  3.000
 BEQ  H132  C13  C14   109.28  3.000
 BEQ  H131  C13  C14   109.19  3.000
 BEQ  H132  C13  C12   109.31  3.000
 BEQ  H131  C13  C12   109.36  3.000
 BEQ  C14   C13  C12   113.44  3.000
 BEQ  H142  C14  H141  106.05  3.000
 BEQ  H142  C14  C15   109.63  3.000
 BEQ  H141  C14  C15   109.51  3.000
 BEQ  H142  C14  C13   109.25  3.000
 BEQ  H141  C14  C13   109.33  3.000
 BEQ  C15   C14  C13   112.84  3.000
 BEQ  H153  C15  H152  107.62  3.000
 BEQ  H153  C15  H151  107.45  3.000
 BEQ  H152  C15  H151  107.59  3.000
 BEQ  H153  C15  C14   111.09  3.000
 BEQ  H152  C15  C14   111.66  3.000
 BEQ  H151  C15  C14   111.23  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
 BEQ  CONST_01  O     C4   N2   C3      0.00   0.0  0
 BEQ  CONST_02  C5    C4   N2   C3    180.00   0.0  0
 BEQ  CONST_03  HN2   N2   C4   O     180.00   0.0  0
 BEQ  Var_01    OE1   CE   CD   N1     -0.29  30.0  3
 BEQ  Var_02    C3    C2   C1   N1    169.00  30.0  3
 BEQ  Var_03    CE    CD   N1   CB   -178.15  30.0  3
 BEQ  Var_04    C2    C1   N1   CB     61.60  30.0  3
 BEQ  Var_05    N2    C3   C2   C1    -59.63  30.0  3
 BEQ  Var_06    C4    N2   C3   C2    -69.05  30.0  3
 BEQ  Var_07    C6    C5   C4   N2    155.94  30.0  3
 BEQ  Var_08    C7    C6   C5   C4    179.36  30.0  3
 BEQ  Var_09    C8    C7   C6   C5   -179.47  30.0  3
 BEQ  Var_10    C9    C8   C7   C6   -179.46  30.0  3
 BEQ  Var_11    C10   C9   C8   C7   -179.90  30.0  3
 BEQ  Var_12    C11   C10  C9   C8   -179.61  30.0  3
 BEQ  Var_13    C12   C11  C10  C9   -179.96  30.0  3
 BEQ  Var_14    C13   C12  C11  C10  -179.58  30.0  3
 BEQ  Var_15    C14   C13  C12  C11  -179.87  30.0  3
 BEQ  Var_16    C15   C14  C13  C12  -179.78  30.0  3
 BEQ  Var_17    HG1   CG   N1   CB    -62.92  30.0  3
 BEQ  Var_18    HB1   CB   N1   CG    -63.84  30.0  3
 BEQ  Var_19    H151  C15  C14  C13   -60.34  30.0  3

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
 BEQ  plan-1  C3   0.020
 BEQ  plan-1  N2   0.020
 BEQ  plan-1  C4   0.020
 BEQ  plan-1  O    0.020
 BEQ  plan-1  C5   0.020
 BEQ  plan-1  HN2  0.020
 BEQ  plan-2  CD   0.020
 BEQ  plan-2  CE   0.020
 BEQ  plan-2  OE1  0.020
 BEQ  plan-2  OE2  0.020

