# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 17:27:49 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: (3R)-3-(dimethylamino)butyl dimethylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCOC(=O)N(C)C)N(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
 XRX  XRX  '(3R)-3-(dimethylamino)butyl dimethylcarbamate'  ligand  33  13  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XRX
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
 XRX  N1    N  NT    0  -0.407  -2.9558  -0.6345  -0.2861
 XRX  C2    C  CH2   0  -0.138  -0.1256  -0.2275   0.1985
 XRX  O3    O  O2    0  -0.489   1.1867   0.3316   0.0826
 XRX  C4    C  CH3   0  -0.529  -3.1886  -0.2723  -1.6674
 XRX  N5    N  NT    0  -0.481   3.4077   0.1073  -0.0110
 XRX  O6    O  O     0  -0.535   2.0858  -1.7213   0.2192
 XRX  C7    C  CH1   0  -0.091  -2.5229   0.4693   0.5663
 XRX  C8    C  CH2   0  -0.476  -1.1074   0.9242   0.2136
 XRX  C9    C  C     0   0.763   2.2175  -0.5164   0.0990
 XRX  C10   C  CH3   0  -0.519  -4.0791  -1.3595   0.2636
 XRX  C11   C  CH3   0  -0.675  -3.4713   1.6706   0.6064
 XRX  C12   C  CH3   0  -0.515   4.6179  -0.6859  -0.0039
 XRX  C13   C  CH3   0  -0.524   3.5815   1.5165  -0.2964
 XRX  H41C  H  HCH3  0   0.233  -2.3018   0.1855  -2.1069
 XRX  H42C  H  HCH3  0   0.233  -3.4052  -1.1724  -2.2449
 XRX  H43C  H  HCH3  0   0.199  -4.0295   0.4211  -1.8134
 XRX  H7    H  HCH1  0   0.228  -2.4761   0.0534   1.5796
 XRX  H101  H  HCH3  0   0.231  -4.2730  -2.2508  -0.3361
 XRX  H102  H  HCH3  0   0.229  -3.8523  -1.6896   1.2789
 XRX  H103  H  HCH3  0   0.192  -5.0166  -0.7843   0.3010
 XRX  H21C  H  HCH2  0   0.230  -0.3183  -0.9044  -0.6347
 XRX  H22C  H  HCH2  0   0.219  -0.2067  -0.8072   1.1221
 XRX  H81C  H  HCH2  0   0.242  -0.7975   1.6559   0.9645
 XRX  H82C  H  HCH2  0   0.228  -1.0941   1.4491  -0.7468
 XRX  H121  H  HCH3  0   0.235   4.9073  -1.0000  -1.0099
 XRX  H122  H  HCH3  0   0.241   5.4288  -0.0870   0.4087
 XRX  H123  H  HCH3  0   0.252   4.5040  -1.5699   0.6170
 XRX  H131  H  HCH3  0   0.263   2.6310   2.0256  -0.4043
 XRX  H132  H  HCH3  0   0.238   4.1428   2.0014   0.5048
 XRX  H133  H  HCH3  0   0.237   4.1419   1.6442  -1.2248
 XRX  H111  H  HCH3  0   0.233  -4.4957   1.3713   0.8314
 XRX  H112  H  HCH3  0   0.232  -3.1605   2.3721   1.3816
 XRX  H113  H  HCH3  0   0.221  -3.4796   2.2143  -0.3401

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
 XRX  N1   C4    single  1.447  0.020  1.447
 XRX  N1   C7    single  1.460  0.020  1.460
 XRX  N1   C10   single  1.446  0.020  1.446
 XRX  C2   O3    single  1.431  0.020  1.431
 XRX  C2   C8    single  1.513  0.020  1.513
 XRX  O3   C9    single  1.335  0.020  1.335
 XRX  N5   C9    single  1.348  0.020  1.348
 XRX  N5   C12   single  1.447  0.020  1.447
 XRX  N5   C13   single  1.448  0.020  1.448
 XRX  O6   C9    double  1.218  0.020  1.218
 XRX  C7   C8    single  1.528  0.020  1.528
 XRX  C7   C11   single  1.531  0.020  1.531
 XRX  C4   H41C  single  0.970  0.020  1.090
 XRX  C4   H42C  single  0.970  0.020  1.090
 XRX  C4   H43C  single  0.970  0.020  1.090
 XRX  C7   H7    single  0.970  0.020  1.090
 XRX  C10  H101  single  0.970  0.020  1.090
 XRX  C10  H102  single  0.970  0.020  1.090
 XRX  C10  H103  single  0.970  0.020  1.090
 XRX  C2   H21C  single  0.970  0.020  1.090
 XRX  C2   H22C  single  0.970  0.020  1.090
 XRX  C8   H81C  single  0.970  0.020  1.090
 XRX  C8   H82C  single  0.970  0.020  1.090
 XRX  C12  H121  single  0.970  0.020  1.090
 XRX  C12  H122  single  0.970  0.020  1.090
 XRX  C12  H123  single  0.970  0.020  1.090
 XRX  C13  H131  single  0.970  0.020  1.090
 XRX  C13  H132  single  0.970  0.020  1.090
 XRX  C13  H133  single  0.970  0.020  1.090
 XRX  C11  H111  single  0.970  0.020  1.090
 XRX  C11  H112  single  0.970  0.020  1.090
 XRX  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
 XRX  C10   N1   C7    112.80  3.000
 XRX  C10   N1   C4    111.32  3.000
 XRX  C7    N1   C4    114.57  3.000
 XRX  H22C  C2   H21C  107.65  3.000
 XRX  H22C  C2   C8    110.30  3.000
 XRX  H21C  C2   C8    111.43  3.000
 XRX  H22C  C2   O3    110.10  3.000
 XRX  H21C  C2   O3    110.03  3.000
 XRX  C8    C2   O3    107.36  3.000
 XRX  C9    O3   C2    117.32  3.000
 XRX  H43C  C4   H42C  107.35  3.000
 XRX  H43C  C4   H41C  107.68  3.000
 XRX  H42C  C4   H41C  107.12  3.000
 XRX  H43C  C4   N1    114.05  3.000
 XRX  H42C  C4   N1    109.31  3.000
 XRX  H41C  C4   N1    111.04  3.000
 XRX  C13   N5   C12   115.72  3.000
 XRX  C13   N5   C9    124.90  3.000
 XRX  C12   N5   C9    118.97  3.000
 XRX  H7    C7   C11   107.45  3.000
 XRX  H7    C7   C8    106.66  3.000
 XRX  C11   C7   C8    110.26  3.000
 XRX  H7    C7   N1    105.39  3.000
 XRX  C11   C7   N1    115.13  3.000
 XRX  C8    C7   N1    111.40  3.000
 XRX  H82C  C8   H81C  106.16  3.000
 XRX  H82C  C8   C7    110.89  3.000
 XRX  H81C  C8   C7    107.65  3.000
 XRX  H82C  C8   C2    110.38  3.000
 XRX  H81C  C8   C2    109.41  3.000
 XRX  C7    C8   C2    112.13  3.000
 XRX  O6    C9   N5    124.13  3.000
 XRX  O6    C9   O3    123.10  3.000
 XRX  N5    C9   O3    112.76  3.000
 XRX  H103  C10  H102  107.67  3.000
 XRX  H103  C10  H101  107.11  3.000
 XRX  H102  C10  H101  107.52  3.000
 XRX  H103  C10  N1    114.38  3.000
 XRX  H102  C10  N1    110.12  3.000
 XRX  H101  C10  N1    109.79  3.000
 XRX  H113  C11  H112  107.34  3.000
 XRX  H113  C11  H111  107.97  3.000
 XRX  H112  C11  H111  107.31  3.000
 XRX  H113  C11  C7    111.89  3.000
 XRX  H112  C11  C7    110.28  3.000
 XRX  H111  C11  C7    111.83  3.000
 XRX  H123  C12  H122  108.00  3.000
 XRX  H123  C12  H121  108.66  3.000
 XRX  H122  C12  H121  108.03  3.000
 XRX  H123  C12  N5    111.18  3.000
 XRX  H122  C12  N5    108.85  3.000
 XRX  H121  C12  N5    111.99  3.000
 XRX  H133  C13  H132  107.94  3.000
 XRX  H133  C13  H131  108.09  3.000
 XRX  H132  C13  H131  108.38  3.000
 XRX  H133  C13  N5    110.06  3.000
 XRX  H132  C13  N5    110.45  3.000
 XRX  H131  C13  N5    111.81  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
 XRX  Var_01  N5    C9   O3  C2  -179.78  30.0  3
 XRX  Var_02  C7    C8   C2  O3  -170.50  30.0  3
 XRX  Var_03  C12   N5   C9  O3   179.81  30.0  2
 XRX  Var_04  H101  C10  N1  C4    57.44  30.0  3
 XRX  Var_05  H41C  C4   N1  C7    56.18  30.0  3
 XRX  Var_06  H121  C12  N5  C9    89.62  30.0  3
 XRX  Var_07  H131  C13  N5  C9     0.55  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
 XRX  chir_01  C7  N1  C8  C11  negativ

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
 XRX  plan-1  O3  0.020
 XRX  plan-1  N5  0.020
 XRX  plan-1  O6  0.020
 XRX  plan-1  C9  0.020

