# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 15:22:12 2022
#   Inital geometry file: a 101 line input string
#   Ligand name: dodecyl(dimethyl)amine oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC[N+](C)(C)[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
 LDA  LDA  'dodecyl(dimethyl)amine oxide'  ligand  47  16  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LDA
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
 LDA  N1    N  NT     1  -0.074  60.9594  102.9547  56.9357
 LDA  O1    O  O     -1  -0.683  60.9038  102.3776  58.1588
 LDA  CM1   C  CH3    0  -0.514  59.6886  103.6766  56.6642
 LDA  CM2   C  CH3    0  -0.522  62.0685  103.9430  56.8889
 LDA  C1    C  CH2    0  -0.265  61.1359  101.9177  55.8617
 LDA  C2    C  CH2    0  -0.445  62.3513  101.0333  56.0473
 LDA  C3    C  CH2    0  -0.413  62.4116   99.9625  54.9629
 LDA  C4    C  CH2    0  -0.415  63.6034   99.0288  55.1306
 LDA  C5    C  CH2    0  -0.421  63.7002   97.9840  54.0239
 LDA  C6    C  CH2    0  -0.421  64.9060   97.0560  54.1496
 LDA  C7    C  CH2    0  -0.413  64.8239   96.0736  55.3127
 LDA  C8    C  CH2    0  -0.413  66.0577   95.1880  55.4329
 LDA  C9    C  CH2    0  -0.420  65.9465   94.1690  56.5620
 LDA  C10   C  CH2    0  -0.414  67.1889   93.3055  56.7635
 LDA  C11   C  CH2    0  -0.421  68.3966   94.0668  57.3000
 LDA  C12   C  CH3    0  -0.657  69.5910   93.1631  57.5700
 LDA  HM11  H  HCH3   0   0.241  59.7064  104.1571  55.6868
 LDA  HM12  H  HCH3   0   0.261  58.8733  102.9590  56.7062
 LDA  HM13  H  HCH3   0   0.261  59.5538  104.4265  57.4395
 LDA  HM21  H  HCH3   0   0.241  62.1575  104.3911  55.9004
 LDA  HM22  H  HCH3   0   0.262  61.8575  104.7153  57.6240
 LDA  HM23  H  HCH3   0   0.264  62.9963  103.4458  57.1532
 LDA  H11   H  HCH2   0   0.255  60.2279  101.3134  55.8850
 LDA  H12   H  HCH2   0   0.241  61.1737  102.4288  54.8964
 LDA  H21   H  HCH2   0   0.227  63.2714  101.6228  56.0093
 LDA  H22   H  HCH2   0   0.228  62.3095  100.5637  57.0308
 LDA  H31   H  HCH2   0   0.214  61.4870   99.3756  54.9740
 LDA  H32   H  HCH2   0   0.213  62.4583  100.4389  53.9779
 LDA  H41   H  HCH2   0   0.208  64.5269   99.6182  55.1468
 LDA  H42   H  HCH2   0   0.214  63.5379   98.5402  56.1074
 LDA  H51   H  HCH2   0   0.206  62.7810   97.3882  54.0019
 LDA  H52   H  HCH2   0   0.215  63.7471   98.5015  53.0605
 LDA  H61   H  HCH2   0   0.215  65.0204   96.4886  53.2207
 LDA  H62   H  HCH2   0   0.205  65.8150   97.6606  54.2465
 LDA  H71   H  HCH2   0   0.211  64.6865   96.6135  56.2549
 LDA  H72   H  HCH2   0   0.204  63.9333   95.4464  55.1920
 LDA  H81   H  HCH2   0   0.204  66.2247   94.6605  54.4871
 LDA  H82   H  HCH2   0   0.211  66.9349   95.8262  55.5806
 LDA  H91   H  HCH2   0   0.204  65.7179   94.6893  57.4991
 LDA  H92   H  HCH2   0   0.215  65.0878   93.5196  56.3638
 LDA  H101  H  HCH2   0   0.213  66.9489   92.4973  57.4619
 LDA  H102  H  HCH2   0   0.204  67.4547   92.8165  55.8196
 LDA  H111  H  HCH2   0   0.214  68.6905   94.8510  56.5972
 LDA  H112  H  HCH2   0   0.208  68.1106   94.5817  58.2227
 LDA  H121  H  HCH3   0   0.224  70.4409   93.7269  57.9566
 LDA  H122  H  HCH3   0   0.214  69.3465   92.3917  58.3030
 LDA  H123  H  HCH3   0   0.214  69.9177   92.6572  56.6594

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
 LDA  N1   O1    single  1.354  0.020  1.354
 LDA  N1   CM1   single  1.486  0.020  1.486
 LDA  N1   CM2   single  1.486  0.020  1.486
 LDA  N1   C1    single  1.503  0.020  1.503
 LDA  CM1  HM11  single  0.970  0.020  1.090
 LDA  CM1  HM12  single  0.970  0.020  1.090
 LDA  CM1  HM13  single  0.970  0.020  1.090
 LDA  CM2  HM21  single  0.970  0.020  1.090
 LDA  CM2  HM22  single  0.970  0.020  1.090
 LDA  CM2  HM23  single  0.970  0.020  1.090
 LDA  C1   C2    single  1.515  0.020  1.515
 LDA  C1   H11   single  0.970  0.020  1.090
 LDA  C1   H12   single  0.970  0.020  1.090
 LDA  C2   C3    single  1.525  0.020  1.525
 LDA  C2   H21   single  0.970  0.020  1.090
 LDA  C2   H22   single  0.970  0.020  1.090
 LDA  C3   C4    single  1.523  0.020  1.523
 LDA  C3   H31   single  0.970  0.020  1.090
 LDA  C3   H32   single  0.970  0.020  1.090
 LDA  C4   C5    single  1.525  0.020  1.525
 LDA  C4   H41   single  0.970  0.020  1.090
 LDA  C4   H42   single  0.970  0.020  1.090
 LDA  C5   C6    single  1.527  0.020  1.527
 LDA  C5   H51   single  0.970  0.020  1.090
 LDA  C5   H52   single  0.970  0.020  1.090
 LDA  C6   C7    single  1.525  0.020  1.525
 LDA  C6   H61   single  0.970  0.020  1.090
 LDA  C6   H62   single  0.970  0.020  1.090
 LDA  C7   C8    single  1.524  0.020  1.524
 LDA  C7   H71   single  0.970  0.020  1.090
 LDA  C7   H72   single  0.970  0.020  1.090
 LDA  C8   C9    single  1.525  0.020  1.525
 LDA  C8   H81   single  0.970  0.020  1.090
 LDA  C8   H82   single  0.970  0.020  1.090
 LDA  C9   C10   single  1.526  0.020  1.526
 LDA  C9   H91   single  0.970  0.020  1.090
 LDA  C9   H92   single  0.970  0.020  1.090
 LDA  C10  C11   single  1.525  0.020  1.525
 LDA  C10  H101  single  0.970  0.020  1.090
 LDA  C10  H102  single  0.970  0.020  1.090
 LDA  C11  C12   single  1.522  0.020  1.522
 LDA  C11  H111  single  0.970  0.020  1.090
 LDA  C11  H112  single  0.970  0.020  1.090
 LDA  C12  H121  single  0.970  0.020  1.090
 LDA  C12  H122  single  0.970  0.020  1.090
 LDA  C12  H123  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
 LDA  C1    N1   CM2   110.40  3.000
 LDA  C1    N1   CM1   107.75  3.000
 LDA  CM2   N1   CM1   108.02  3.000
 LDA  C1    N1   O1    110.87  3.000
 LDA  CM2   N1   O1    110.03  3.000
 LDA  CM1   N1   O1    109.69  3.000
 LDA  HM13  CM1  HM12  109.56  3.000
 LDA  HM13  CM1  HM11  109.74  3.000
 LDA  HM12  CM1  HM11  109.77  3.000
 LDA  HM13  CM1  N1    108.10  3.000
 LDA  HM12  CM1  N1    108.28  3.000
 LDA  HM11  CM1  N1    111.35  3.000
 LDA  HM23  CM2  HM22  109.08  3.000
 LDA  HM23  CM2  HM21  109.86  3.000
 LDA  HM22  CM2  HM21  109.72  3.000
 LDA  HM23  CM2  N1    109.00  3.000
 LDA  HM22  CM2  N1    107.83  3.000
 LDA  HM21  CM2  N1    111.29  3.000
 LDA  H12   C1   H11   107.87  3.000
 LDA  H12   C1   C2    110.70  3.000
 LDA  H11   C1   C2    109.99  3.000
 LDA  H12   C1   N1    108.21  3.000
 LDA  H11   C1   N1    105.61  3.000
 LDA  C2    C1   N1    114.17  3.000
 LDA  H22   C2   H21   107.20  3.000
 LDA  H22   C2   C3    109.90  3.000
 LDA  H21   C2   C3    108.69  3.000
 LDA  H22   C2   C1    109.34  3.000
 LDA  H21   C2   C1    110.87  3.000
 LDA  C3    C2   C1    110.76  3.000
 LDA  H32   C3   H31   106.15  3.000
 LDA  H32   C3   C4    109.40  3.000
 LDA  H31   C3   C4    109.32  3.000
 LDA  H32   C3   C2    109.62  3.000
 LDA  H31   C3   C2    109.62  3.000
 LDA  C4    C3   C2    112.52  3.000
 LDA  H42   C4   H41   106.11  3.000
 LDA  H42   C4   C5    110.23  3.000
 LDA  H41   C4   C5    109.02  3.000
 LDA  H42   C4   C3    108.97  3.000
 LDA  H41   C4   C3    109.35  3.000
 LDA  C5    C4   C3    112.93  3.000
 LDA  H52   C5   H51   105.99  3.000
 LDA  H52   C5   C6    109.02  3.000
 LDA  H51   C5   C6    109.49  3.000
 LDA  H52   C5   C4    108.52  3.000
 LDA  H51   C5   C4    109.51  3.000
 LDA  C6    C5   C4    114.00  3.000
 LDA  H62   C6   H61   105.92  3.000
 LDA  H62   C6   C7    109.43  3.000
 LDA  H61   C6   C7    108.61  3.000
 LDA  H62   C6   C5    109.09  3.000
 LDA  H61   C6   C5    109.13  3.000
 LDA  C7    C6   C5    114.33  3.000
 LDA  H72   C7   H71   105.97  3.000
 LDA  H72   C7   C8    109.52  3.000
 LDA  H71   C7   C8    108.69  3.000
 LDA  H72   C7   C6    109.18  3.000
 LDA  H71   C7   C6    110.22  3.000
 LDA  C8    C7   C6    113.02  3.000
 LDA  H82   C8   H81   105.96  3.000
 LDA  H82   C8   C9    110.38  3.000
 LDA  H81   C8   C9    109.18  3.000
 LDA  H82   C8   C7    108.70  3.000
 LDA  H81   C8   C7    109.58  3.000
 LDA  C9    C8   C7    112.82  3.000
 LDA  H92   C9   H91   105.84  3.000
 LDA  H92   C9   C10   109.08  3.000
 LDA  H91   C9   C10   108.99  3.000
 LDA  H92   C9   C8    108.64  3.000
 LDA  H91   C9   C8    109.33  3.000
 LDA  C10   C9   C8    114.61  3.000
 LDA  H102  C10  H101  105.86  3.000
 LDA  H102  C10  C11   109.49  3.000
 LDA  H101  C10  C11   108.52  3.000
 LDA  H102  C10  C9    109.64  3.000
 LDA  H101  C10  C9    108.87  3.000
 LDA  C11   C10  C9    114.12  3.000
 LDA  H112  C11  H111  105.94  3.000
 LDA  H112  C11  C12   109.56  3.000
 LDA  H111  C11  C12   109.21  3.000
 LDA  H112  C11  C10   108.93  3.000
 LDA  H111  C11  C10   110.17  3.000
 LDA  C12   C11  C10   112.80  3.000
 LDA  H123  C12  H122  107.43  3.000
 LDA  H123  C12  H121  107.58  3.000
 LDA  H122  C12  H121  107.57  3.000
 LDA  H123  C12  C11   111.22  3.000
 LDA  H122  C12  C11   111.27  3.000
 LDA  H121  C12  C11   111.56  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
 LDA  Var_01  C3    C2   C1   N1    176.78  30.0  3
 LDA  Var_02  C2    C1   N1   O1    -56.33  30.0  3
 LDA  Var_03  C4    C3   C2   C1   -178.67  30.0  3
 LDA  Var_04  C5    C4   C3   C2   -178.01  30.0  3
 LDA  Var_05  C6    C5   C4   C3    178.60  30.0  3
 LDA  Var_06  C7    C6   C5   C4     70.11  30.0  3
 LDA  Var_07  C8    C7   C6   C5   -178.46  30.0  3
 LDA  Var_08  C9    C8   C7   C6   -177.65  30.0  3
 LDA  Var_09  C10   C9   C8   C7   -177.13  30.0  3
 LDA  Var_10  C11   C10  C9   C8     68.73  30.0  3
 LDA  Var_11  C12   C11  C10  C9    176.48  30.0  3
 LDA  Var_12  HM11  CM1  N1   O1    179.67  30.0  3
 LDA  Var_13  HM21  CM2  N1   O1    177.70  30.0  3
 LDA  Var_14  H121  C12  C11  C10  -179.76  30.0  3

