# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 22:29:36 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (4R)-4-hydroxy-N,N,N-trimethylpentan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)CCC[N+](C)(C)C
#
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
 CCD  CCD  (4R)-4-hydroxy-N,N,N-trimethylpentan-1-aminium  ligand  30  10  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CCD
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
 CCD  O7    O  OH1   0  -0.666   2.9697   1.3189   0.0617
 CCD  C5    C  CH1   0   0.029   2.8097  -0.0642   0.3170
 CCD  C6    C  CH3   0  -0.683   4.0152  -0.8656  -0.1520
 CCD  C4    C  CH2   0  -0.447   1.5173  -0.6076  -0.2852
 CCD  C3    C  CH2   0  -0.471   0.2695   0.1063   0.2263
 CCD  C2    C  CH2   0  -0.305  -0.9558  -0.5370  -0.3914
 CCD  N1    N  NT    1  -0.384  -2.2813   0.0470   0.0228
 CCD  C9    C  CH3   0  -0.550  -2.3848   1.4720  -0.3938
 CCD  C10   C  CH3   0  -0.546  -3.3520  -0.7344  -0.6571
 CCD  C8    C  CH3   0  -0.550  -2.4756  -0.0536   1.4952
 CCD  HO7   H  HOH1  0   0.441   3.0366   1.4403  -0.8920
 CCD  HXT   H  HCH1  0   0.221   2.7389  -0.1464   1.4065
 CCD  H61   H  HCH3  0   0.237   4.9349  -0.4886   0.2963
 CCD  H62   H  HCH3  0   0.228   3.9146  -1.9164   0.1217
 CCD  H63   H  HCH3  0   0.221   4.1216  -0.8163  -1.2388
 CCD  H41   H  HCH2  0   0.231   1.5681  -0.5377  -1.3782
 CCD  H42   H  HCH2  0   0.236   1.4482  -1.6737  -0.0506
 CCD  H31   H  HCH2  0   0.251   0.2414   0.0280   1.3155
 CCD  H32   H  HCH2  0   0.256   0.3263   1.1662  -0.0252
 CCD  H21   H  HCH2  0   0.298  -0.9203  -0.4590  -1.4788
 CCD  H22   H  HCH2  0   0.297  -1.0012  -1.5962  -0.1356
 CCD  H91   H  HCH3  0   0.294  -2.1814   1.5492  -1.4588
 CCD  H92   H  HCH3  0   0.296  -3.3900   1.8281  -0.1848
 CCD  H93   H  HCH3  0   0.294  -1.6704   2.0707   0.1620
 CCD  H101  H  HCH3  0   0.295  -3.2635  -1.7791  -0.3719
 CCD  H102  H  HCH3  0   0.294  -4.3226  -0.3508  -0.3555
 CCD  H103  H  HCH3  0   0.296  -3.2346  -0.6390  -1.7332
 CCD  H81   H  HCH3  0   0.295  -1.7574   0.5779   2.0084
 CCD  H82   H  HCH3  0   0.296  -3.4810   0.2798   1.7367
 CCD  H83   H  HCH3  0   0.295  -2.3476  -1.0875   1.8054

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
 CCD  O7   C5    single  1.416  0.020  1.416
 CCD  O7   HO7   single  0.850  0.020  0.980
 CCD  C5   C6    single  1.522  0.020  1.522
 CCD  C5   C4    single  1.526  0.020  1.526
 CCD  C5   HXT   single  0.970  0.020  1.090
 CCD  C6   H61   single  0.970  0.020  1.090
 CCD  C6   H62   single  0.970  0.020  1.090
 CCD  C6   H63   single  0.970  0.020  1.090
 CCD  C4   C3    single  1.526  0.020  1.526
 CCD  C4   H41   single  0.970  0.020  1.090
 CCD  C4   H42   single  0.970  0.020  1.090
 CCD  C3   C2    single  1.516  0.020  1.516
 CCD  C3   H31   single  0.970  0.020  1.090
 CCD  C3   H32   single  0.970  0.020  1.090
 CCD  C2   N1    single  1.507  0.020  1.507
 CCD  C2   H21   single  0.970  0.020  1.090
 CCD  C2   H22   single  0.970  0.020  1.090
 CCD  N1   C9    single  1.488  0.020  1.488
 CCD  N1   C10   single  1.490  0.020  1.490
 CCD  N1   C8    single  1.489  0.020  1.489
 CCD  C9   H91   single  0.970  0.020  1.090
 CCD  C9   H92   single  0.970  0.020  1.090
 CCD  C9   H93   single  0.970  0.020  1.090
 CCD  C10  H101  single  0.970  0.020  1.090
 CCD  C10  H102  single  0.970  0.020  1.090
 CCD  C10  H103  single  0.970  0.020  1.090
 CCD  C8   H81   single  0.970  0.020  1.090
 CCD  C8   H82   single  0.970  0.020  1.090
 CCD  C8   H83   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
 CCD  HO7   O7   C5    108.02  3.000
 CCD  HXT   C5   C4    108.13  3.000
 CCD  HXT   C5   C6    108.57  3.000
 CCD  C4    C5   C6    111.21  3.000
 CCD  HXT   C5   O7    105.07  3.000
 CCD  C4    C5   O7    111.87  3.000
 CCD  C6    C5   O7    111.68  3.000
 CCD  H63   C6   H62   107.58  3.000
 CCD  H63   C6   H61   108.13  3.000
 CCD  H62   C6   H61   107.92  3.000
 CCD  H63   C6   C5    111.09  3.000
 CCD  H62   C6   C5    110.91  3.000
 CCD  H61   C6   C5    111.07  3.000
 CCD  H42   C4   H41   106.20  3.000
 CCD  H42   C4   C3    109.42  3.000
 CCD  H41   C4   C3    110.01  3.000
 CCD  H42   C4   C5    108.42  3.000
 CCD  H41   C4   C5    109.36  3.000
 CCD  C3    C4   C5    113.18  3.000
 CCD  H32   C3   H31   107.52  3.000
 CCD  H32   C3   C2    111.14  3.000
 CCD  H31   C3   C2    110.80  3.000
 CCD  H32   C3   C4    109.56  3.000
 CCD  H31   C3   C4    108.77  3.000
 CCD  C2    C3   C4    109.02  3.000
 CCD  H22   C2   H21   107.74  3.000
 CCD  H22   C2   N1    105.99  3.000
 CCD  H21   C2   N1    105.96  3.000
 CCD  H22   C2   C3    110.51  3.000
 CCD  H21   C2   C3    110.47  3.000
 CCD  N1    C2   C3    115.77  3.000
 CCD  C8    N1   C10   108.80  3.000
 CCD  C8    N1   C9    109.42  3.000
 CCD  C10   N1   C9    108.94  3.000
 CCD  C8    N1   C2    111.13  3.000
 CCD  C10   N1   C2    107.67  3.000
 CCD  C9    N1   C2    110.82  3.000
 CCD  H93   C9   H92   109.25  3.000
 CCD  H93   C9   H91   109.85  3.000
 CCD  H92   C9   H91   109.77  3.000
 CCD  H93   C9   N1    109.82  3.000
 CCD  H92   C9   N1    108.92  3.000
 CCD  H91   C9   N1    109.22  3.000
 CCD  H103  C10  H102  109.91  3.000
 CCD  H103  C10  H101  109.60  3.000
 CCD  H102  C10  H101  109.84  3.000
 CCD  H103  C10  N1    109.17  3.000
 CCD  H102  C10  N1    109.28  3.000
 CCD  H101  C10  N1    109.03  3.000
 CCD  H83   C8   H82   109.72  3.000
 CCD  H83   C8   H81   109.91  3.000
 CCD  H82   C8   H81   109.19  3.000
 CCD  H83   C8   N1    109.34  3.000
 CCD  H82   C8   N1    108.65  3.000
 CCD  H81   C8   N1    110.00  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
 CCD  Var_01  C2    C3   C4  C5  -178.02  30.0  3
 CCD  Var_02  N1    C2   C3  C4   179.48  30.0  3
 CCD  Var_03  C9    N1   C2  C3    62.34  30.0  3
 CCD  Var_04  H91   C9   N1  C2    53.62  30.0  3
 CCD  Var_05  H101  C10  N1  C2    58.46  30.0  3
 CCD  Var_06  H81   C8   N1  C2    66.47  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
 CCD  chir_01  C5  O7  C6  C4  positiv

