# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 23:04:06 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: dimethyl(undecyl)amine oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCC[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
 DET  DET  'dimethyl(undecyl)amine oxide'  ligand  44  15  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DET
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
 DET  N     N  NT     1  -0.074  -5.4483   0.0141   0.0294
 DET  O     O  O     -1  -0.693  -5.4978   0.7517   1.1623
 DET  CM1   C  CH3    0  -0.525  -5.6962   0.8799  -1.1523
 DET  CM2   C  CH3    0  -0.516  -6.5041  -1.0304   0.0670
 DET  C1    C  CH2    0  -0.268  -4.1226  -0.6793  -0.0954
 DET  C2    C  CH2    0  -0.449  -2.9287   0.2533  -0.0770
 DET  C3    C  CH2    0  -0.418  -1.6304  -0.5471  -0.0560
 DET  C4    C  CH2    0  -0.413  -0.3891   0.3365  -0.0452
 DET  C5    C  CH2    0  -0.413   0.9058  -0.4659  -0.0273
 DET  C6    C  CH2    0  -0.413   2.1578   0.4025  -0.0206
 DET  C7    C  CH2    0  -0.412   3.4465  -0.4104  -0.0097
 DET  C8    C  CH2    0  -0.412   4.7054   0.4480  -0.0010
 DET  C9    C  CH2    0  -0.406   5.9887  -0.3733   0.0007
 DET  C10   C  CH2    0  -0.419   7.2539   0.4761   0.0142
 DET  C11   C  CH3    0  -0.662   8.5247  -0.3627   0.0110
 DET  HM11  H  HCH3   0   0.242  -5.6431   0.3090  -2.0785
 DET  HM12  H  HCH3   0   0.264  -6.6890   1.3101  -1.0481
 DET  HM13  H  HCH3   0   0.268  -4.9616   1.6788  -1.1687
 DET  HM21  H  HCH3   0   0.263  -6.3385  -1.6529   0.9423
 DET  HM22  H  HCH3   0   0.263  -7.4693  -0.5370   0.1469
 DET  HM23  H  HCH3   0   0.242  -6.4799  -1.6462  -0.8310
 DET  H11   H  HCH2   0   0.243  -4.1307  -1.2775  -1.0100
 DET  H12   H  HCH2   0   0.256  -4.0712  -1.3663   0.7509
 DET  H21   H  HCH2   0   0.232  -2.9873   0.8979   0.8013
 DET  H22   H  HCH2   0   0.228  -2.9286   0.9025  -0.9569
 DET  H31   H  HCH2   0   0.215  -1.5927  -1.2104  -0.9270
 DET  H32   H  HCH2   0   0.216  -1.6166  -1.1994   0.8239
 DET  H41   H  HCH2   0   0.210  -0.4219   0.9982   0.8273
 DET  H42   H  HCH2   0   0.210  -0.4001   0.9908  -0.9240
 DET  H51   H  HCH2   0   0.207   0.9314  -1.1306  -0.8982
 DET  H52   H  HCH2   0   0.208   0.9147  -1.1200   0.8521
 DET  H61   H  HCH2   0   0.207   2.1369   1.0642   0.8528
 DET  H62   H  HCH2   0   0.207   2.1496   1.0589  -0.8981
 DET  H71   H  HCH2   0   0.206   3.4650  -1.0708  -0.8841
 DET  H72   H  HCH2   0   0.206   3.4518  -1.0694   0.8660
 DET  H81   H  HCH2   0   0.206   4.6920   1.1041   0.8768
 DET  H82   H  HCH2   0   0.206   4.6994   1.1107  -0.8739
 DET  H91   H  HCH2   0   0.205   6.0021  -1.0263  -0.8797
 DET  H92   H  HCH2   0   0.206   5.9921  -1.0402   0.8706
 DET  H101  H  HCH2   0   0.210   7.2440   1.1262   0.8947
 DET  H102  H  HCH2   0   0.210   7.2511   1.1425  -0.8543
 DET  H111  H  HCH3   0   0.226   9.4206   0.2592   0.0195
 DET  H112  H  HCH3   0   0.215   8.5667  -1.0147   0.8857
 DET  H113  H  HCH3   0   0.215   8.5729  -0.9986  -0.8753

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
 DET  N    O     single  1.353  0.020  1.353
 DET  N    CM1   single  1.486  0.020  1.486
 DET  N    CM2   single  1.486  0.020  1.486
 DET  N    C1    single  1.501  0.020  1.501
 DET  CM1  HM11  single  0.970  0.020  1.090
 DET  CM1  HM12  single  0.970  0.020  1.090
 DET  CM1  HM13  single  0.970  0.020  1.090
 DET  CM2  HM21  single  0.970  0.020  1.090
 DET  CM2  HM22  single  0.970  0.020  1.090
 DET  CM2  HM23  single  0.970  0.020  1.090
 DET  C1   C2    single  1.515  0.020  1.515
 DET  C1   H11   single  0.970  0.020  1.090
 DET  C1   H12   single  0.970  0.020  1.090
 DET  C2   C3    single  1.525  0.020  1.525
 DET  C2   H21   single  0.970  0.020  1.090
 DET  C2   H22   single  0.970  0.020  1.090
 DET  C3   C4    single  1.524  0.020  1.524
 DET  C3   H31   single  0.970  0.020  1.090
 DET  C3   H32   single  0.970  0.020  1.090
 DET  C4   C5    single  1.524  0.020  1.524
 DET  C4   H41   single  0.970  0.020  1.090
 DET  C4   H42   single  0.970  0.020  1.090
 DET  C5   C6    single  1.524  0.020  1.524
 DET  C5   H51   single  0.970  0.020  1.090
 DET  C5   H52   single  0.970  0.020  1.090
 DET  C6   C7    single  1.524  0.020  1.524
 DET  C6   H61   single  0.970  0.020  1.090
 DET  C6   H62   single  0.970  0.020  1.090
 DET  C7   C8    single  1.524  0.020  1.524
 DET  C7   H71   single  0.970  0.020  1.090
 DET  C7   H72   single  0.970  0.020  1.090
 DET  C8   C9    single  1.524  0.020  1.524
 DET  C8   H81   single  0.970  0.020  1.090
 DET  C8   H82   single  0.970  0.020  1.090
 DET  C9   C10   single  1.524  0.020  1.524
 DET  C9   H91   single  0.970  0.020  1.090
 DET  C9   H92   single  0.970  0.020  1.090
 DET  C10  C11   single  1.523  0.020  1.523
 DET  C10  H101  single  0.970  0.020  1.090
 DET  C10  H102  single  0.970  0.020  1.090
 DET  C11  H111  single  0.970  0.020  1.090
 DET  C11  H112  single  0.970  0.020  1.090
 DET  C11  H113  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
 DET  C1    N    CM2   107.75  3.000
 DET  C1    N    CM1   110.51  3.000
 DET  CM2   N    CM1   108.13  3.000
 DET  C1    N    O     110.72  3.000
 DET  CM2   N    O     109.64  3.000
 DET  CM1   N    O     110.02  3.000
 DET  HM13  CM1  HM12  109.17  3.000
 DET  HM13  CM1  HM11  109.87  3.000
 DET  HM12  CM1  HM11  109.47  3.000
 DET  HM13  CM1  N     109.15  3.000
 DET  HM12  CM1  N     107.87  3.000
 DET  HM11  CM1  N     111.27  3.000
 DET  HM23  CM2  HM22  109.69  3.000
 DET  HM23  CM2  HM21  109.69  3.000
 DET  HM22  CM2  HM21  109.64  3.000
 DET  HM23  CM2  N     111.15  3.000
 DET  HM22  CM2  N     108.28  3.000
 DET  HM21  CM2  N     108.35  3.000
 DET  H12   C1   H11   107.74  3.000
 DET  H12   C1   C2    109.94  3.000
 DET  H11   C1   C2    110.66  3.000
 DET  H12   C1   N     105.54  3.000
 DET  H11   C1   N     108.41  3.000
 DET  C2    C1   N     114.24  3.000
 DET  H22   C2   H21   107.28  3.000
 DET  H22   C2   C3    108.82  3.000
 DET  H21   C2   C3    110.15  3.000
 DET  H22   C2   C1    110.84  3.000
 DET  H21   C2   C1    109.34  3.000
 DET  C3    C2   C1    110.36  3.000
 DET  H32   C3   H31   106.12  3.000
 DET  H32   C3   C4    109.23  3.000
 DET  H31   C3   C4    109.19  3.000
 DET  H32   C3   C2    109.53  3.000
 DET  H31   C3   C2    109.63  3.000
 DET  C4    C3   C2    112.91  3.000
 DET  H42   C4   H41   106.13  3.000
 DET  H42   C4   C5    109.42  3.000
 DET  H41   C4   C5    109.52  3.000
 DET  H42   C4   C3    109.42  3.000
 DET  H41   C4   C3    109.36  3.000
 DET  C5    C4   C3    112.77  3.000
 DET  H52   C5   H51   105.99  3.000
 DET  H52   C5   C6    109.27  3.000
 DET  H51   C5   C6    109.27  3.000
 DET  H52   C5   C4    109.31  3.000
 DET  H51   C5   C4    109.27  3.000
 DET  C6    C5   C4    113.47  3.000
 DET  H62   C6   H61   106.05  3.000
 DET  H62   C6   C7    109.37  3.000
 DET  H61   C6   C7    109.42  3.000
 DET  H62   C6   C5    109.37  3.000
 DET  H61   C6   C5    109.39  3.000
 DET  C7    C6   C5    113.01  3.000
 DET  H72   C7   H71   105.97  3.000
 DET  H72   C7   C8    109.28  3.000
 DET  H71   C7   C8    109.27  3.000
 DET  H72   C7   C6    109.30  3.000
 DET  H71   C7   C6    109.27  3.000
 DET  C8    C7   C6    113.47  3.000
 DET  H82   C8   H81   106.02  3.000
 DET  H82   C8   C9    109.36  3.000
 DET  H81   C8   C9    109.40  3.000
 DET  H82   C8   C7    109.36  3.000
 DET  H81   C8   C7    109.37  3.000
 DET  C9    C8   C7    113.09  3.000
 DET  H92   C9   H91   105.96  3.000
 DET  H92   C9   C10   109.24  3.000
 DET  H91   C9   C10   109.20  3.000
 DET  H92   C9   C8    109.36  3.000
 DET  H91   C9   C8    109.30  3.000
 DET  C10   C9   C8    113.50  3.000
 DET  H102  C10  H101  106.06  3.000
 DET  H102  C10  C11   109.62  3.000
 DET  H101  C10  C11   109.66  3.000
 DET  H102  C10  C9    109.28  3.000
 DET  H101  C10  C9    109.31  3.000
 DET  C11   C10  C9    112.69  3.000
 DET  H113  C11  H112  107.51  3.000
 DET  H113  C11  H111  107.59  3.000
 DET  H112  C11  H111  107.61  3.000
 DET  H113  C11  C10   111.07  3.000
 DET  H112  C11  C10   111.07  3.000
 DET  H111  C11  C10   111.80  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
 DET  Var_01  C3    C2   C1   N    173.87  30.0  3
 DET  Var_02  C2    C1   N    O    -57.19  30.0  3
 DET  Var_03  C4    C3   C2   C1   179.66  30.0  3
 DET  Var_04  C5    C4   C3   C2  -179.87  30.0  3
 DET  Var_05  C6    C5   C4   C3   179.83  30.0  3
 DET  Var_06  C7    C6   C5   C4  -179.71  30.0  3
 DET  Var_07  C8    C7   C6   C5  -179.92  30.0  3
 DET  Var_08  C9    C8   C7   C6  -179.63  30.0  3
 DET  Var_09  C10   C9   C8   C7  -179.80  30.0  3
 DET  Var_10  C11   C10  C9   C8  -179.81  30.0  3
 DET  Var_11  HM11  CM1  N    O    178.98  30.0  3
 DET  Var_12  HM21  CM2  N    O    -58.84  30.0  3
 DET  Var_13  H111  C11  C10  C9   179.93  30.0  3

