# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 14:24:42 2022
#   Inital geometry file: a 79 line input string
#   Ligand name: (1R)-1-[4-(morpholin-4-yl)phenyl]ethan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N)c1ccc(cc1)N2CCOCC2
#
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
 8B2  8B2  "(1R)-1-[4-(morpholin-4-yl)phenyl]ethan-1-amine"
  ligand  33  15  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8B2
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
 8B2  C15  C  CH2   0  -0.320   0.1096  5.1609   -7.9662
 8B2  C01  C  CH3   0  -0.650   3.1928  1.6712  -13.7208
 8B2  C02  C  CH1   0  -0.147   2.0918  2.7278  -13.7187
 8B2  N03  N  NH2   0  -0.791   0.9750  2.2489  -14.5232
 8B2  C04  C  CR6   0   0.105   1.6370  3.0203  -12.3081
 8B2  C05  C  CR16  0  -0.285   0.7869  2.1629  -11.6206
 8B2  C06  C  CR16  0  -0.340   0.3997  2.4157  -10.3119
 8B2  C07  C  CR6   0   0.349   0.8647  3.5435   -9.6244
 8B2  C08  C  CR16  0  -0.314   1.7251  4.4052  -10.3182
 8B2  C09  C  CR16  0  -0.306   2.0918  4.1464  -11.6278
 8B2  N10  N  NT    0  -0.519   0.5245  3.8034   -8.2949
 8B2  C11  C  CH2   0  -0.327  -0.2799  2.8190   -7.5986
 8B2  C12  C  CH2   0  -0.182  -0.2789  3.1065   -6.1079
 8B2  O13  O  O2    0  -0.477  -0.7182  4.4123   -5.8192
 8B2  C14  C  CH2   0  -0.186   0.1034  5.3575   -6.4634
 8B2  H1   H  HCH2  0   0.255   0.7965  5.8870   -8.3970
 8B2  H2   H  HCH2  0   0.219  -0.8896  5.3735   -8.3747
 8B2  H4   H  HCH3  0   0.221   2.8269  0.7308  -13.3055
 8B2  H5   H  HCH3  0   0.226   3.5474  1.4792  -14.7360
 8B2  H6   H  HCH1  0   0.211   2.5278  3.6559  -14.1186
 8B2  H7   H  HNH2  0   0.342   0.2770  2.9779  -14.6065
 8B2  H8   H  HNH2  0   0.345   1.2978  2.0642  -15.4655
 8B2  H10  H  HCR6  0   0.239   0.4015  1.2819  -12.1187
 8B2  H11  H  HCR6  0   0.260  -0.2829  1.7235   -9.8387
 8B2  H12  H  HCR6  0   0.254   2.1297  5.2834   -9.8322
 8B2  H13  H  HCR6  0   0.240   2.7587  4.8397  -12.1286
 8B2  H14  H  HCH2  0   0.216  -1.3149  2.7929   -7.9736
 8B2  H15  H  HCH2  0   0.253   0.1446  1.8240   -7.7436
 8B2  H16  H  HCH2  0   0.239  -0.9510  2.4122   -5.6016
 8B2  H17  H  HCH2  0   0.202   0.7344  2.9461   -5.7128
 8B2  H18  H  HCH2  0   0.203   1.1339  5.2929   -6.0863
 8B2  H19  H  HCH2  0   0.239  -0.2827  6.3493   -6.2236
 8B2  H3   H  HCH3  0   0.227   4.0463  1.9977  -13.1267

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
 8B2  N03  C02  single    1.457  0.020  1.457
 8B2  C01  C02  single    1.526  0.020  1.526
 8B2  C02  C04  single    1.511  0.020  1.511
 8B2  C04  C09  aromatic  1.392  0.020  1.392
 8B2  C04  C05  aromatic  1.389  0.020  1.389
 8B2  C09  C08  aromatic  1.384  0.020  1.384
 8B2  C05  C06  aromatic  1.388  0.020  1.388
 8B2  C08  C07  aromatic  1.402  0.020  1.402
 8B2  C06  C07  aromatic  1.400  0.020  1.400
 8B2  C07  N10  single    1.397  0.020  1.397
 8B2  N10  C15  single    1.457  0.020  1.457
 8B2  N10  C11  single    1.449  0.020  1.449
 8B2  C15  C14  single    1.516  0.020  1.516
 8B2  C11  C12  single    1.518  0.020  1.518
 8B2  C14  O13  single    1.408  0.020  1.408
 8B2  C12  O13  single    1.408  0.020  1.408
 8B2  C15  H1   single    0.970  0.020  1.090
 8B2  C15  H2   single    0.970  0.020  1.090
 8B2  C01  H3   single    0.970  0.020  1.090
 8B2  C01  H4   single    0.970  0.020  1.090
 8B2  C01  H5   single    0.970  0.020  1.090
 8B2  C02  H6   single    0.970  0.020  1.090
 8B2  N03  H7   single    0.890  0.020  1.040
 8B2  N03  H8   single    0.890  0.020  1.040
 8B2  C05  H10  single    0.930  0.020  1.080
 8B2  C06  H11  single    0.930  0.020  1.080
 8B2  C08  H12  single    0.930  0.020  1.080
 8B2  C09  H13  single    0.930  0.020  1.080
 8B2  C11  H14  single    0.970  0.020  1.090
 8B2  C11  H15  single    0.970  0.020  1.090
 8B2  C12  H16  single    0.970  0.020  1.090
 8B2  C12  H17  single    0.970  0.020  1.090
 8B2  C14  H18  single    0.970  0.020  1.090
 8B2  C14  H19  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
 8B2  H2   C15  H1   107.29  3.000
 8B2  H2   C15  C14  109.84  3.000
 8B2  H1   C15  C14  107.97  3.000
 8B2  H2   C15  N10  110.78  3.000
 8B2  H1   C15  N10  110.64  3.000
 8B2  C14  C15  N10  110.23  3.000
 8B2  H5   C01  H4   108.12  3.000
 8B2  H5   C01  H3   107.76  3.000
 8B2  H4   C01  H3   108.26  3.000
 8B2  H5   C01  C02  110.93  3.000
 8B2  H4   C01  C02  110.75  3.000
 8B2  H3   C01  C02  110.90  3.000
 8B2  H6   C02  C04  107.17  3.000
 8B2  H6   C02  N03  112.34  3.000
 8B2  C04  C02  N03  110.39  3.000
 8B2  H6   C02  C01  107.31  3.000
 8B2  C04  C02  C01  110.64  3.000
 8B2  N03  C02  C01  108.94  3.000
 8B2  H8   N03  H7   105.92  3.000
 8B2  H8   N03  C02  109.22  3.000
 8B2  H7   N03  C02  109.70  3.000
 8B2  C09  C04  C05  117.21  3.000
 8B2  C05  C04  C02  121.79  3.000
 8B2  C09  C04  C02  120.97  3.000
 8B2  H10  C05  C06  118.86  3.000
 8B2  H10  C05  C04  119.48  3.000
 8B2  C06  C05  C04  121.65  3.000
 8B2  H11  C06  C07  120.69  3.000
 8B2  H11  C06  C05  118.17  3.000
 8B2  C07  C06  C05  121.13  3.000
 8B2  N10  C07  C08  120.42  3.000
 8B2  N10  C07  C06  122.43  3.000
 8B2  C08  C07  C06  117.13  3.000
 8B2  H12  C08  C09  118.53  3.000
 8B2  H12  C08  C07  120.41  3.000
 8B2  C09  C08  C07  121.06  3.000
 8B2  H13  C09  C08  118.69  3.000
 8B2  H13  C09  C04  119.50  3.000
 8B2  C08  C09  C04  121.81  3.000
 8B2  C11  N10  C07  117.78  3.000
 8B2  C11  N10  C15  111.49  3.000
 8B2  C07  N10  C15  117.22  3.000
 8B2  H15  C11  H14  107.38  3.000
 8B2  H15  C11  C12  107.63  3.000
 8B2  H14  C11  C12  109.84  3.000
 8B2  H15  C11  N10  109.84  3.000
 8B2  H14  C11  N10  111.97  3.000
 8B2  C12  C11  N10  110.04  3.000
 8B2  H17  C12  H16  107.95  3.000
 8B2  H17  C12  O13  110.45  3.000
 8B2  H16  C12  O13  107.63  3.000
 8B2  H17  C12  C11  109.02  3.000
 8B2  H16  C12  C11  109.56  3.000
 8B2  O13  C12  C11  112.14  3.000
 8B2  C14  O13  C12  110.29  3.000
 8B2  H19  C14  H18  108.04  3.000
 8B2  H19  C14  O13  107.65  3.000
 8B2  H18  C14  O13  110.52  3.000
 8B2  H19  C14  C15  109.72  3.000
 8B2  H18  C14  C15  109.19  3.000
 8B2  O13  C14  C15  111.65  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
 8B2  CONST_01  C07  C08  C09  C04     0.00   0.0  0
 8B2  CONST_02  C07  C06  C05  C04     0.00   0.0  0
 8B2  CONST_03  C08  C09  C04  C05     0.00   0.0  0
 8B2  CONST_04  C08  C07  C06  C05     0.00   0.0  0
 8B2  CONST_05  C09  C04  C05  C06     0.00   0.0  0
 8B2  CONST_06  C09  C08  C07  C06     0.00   0.0  0
 8B2  CONST_07  N10  C07  C06  C05   180.00   0.0  0
 8B2  CONST_08  N10  C07  C08  C09   180.00   0.0  0
 8B2  CONST_09  C08  C09  C04  C02   180.00   0.0  0
 8B2  CONST_10  C06  C05  C04  C02   180.00   0.0  0
 8B2  CONST_11  H12  C08  C09  C04   180.00   0.0  0
 8B2  CONST_12  H11  C06  C05  C04   180.00   0.0  0
 8B2  CONST_13  H13  C09  C04  C05   180.00   0.0  0
 8B2  CONST_14  H12  C08  C07  C06   180.00   0.0  0
 8B2  CONST_15  H13  C09  C08  C07   180.00   0.0  0
 8B2  CONST_16  H10  C05  C06  C07   180.00   0.0  0
 8B2  CONST_17  H11  C06  C07  C08   180.00   0.0  0
 8B2  CONST_18  H10  C05  C04  C09   180.00   0.0  0
 8B2  CONST_19  H12  C08  C07  N10     0.00   0.0  0
 8B2  CONST_20  H11  C06  C07  N10     0.00   0.0  0
 8B2  Var_01    C08  C07  N10  C15    47.50  30.0  1
 8B2  Var_02    C06  C07  N10  C15  -133.99  30.0  1
 8B2  Var_03    C12  C11  N10  C15   -53.22  30.0  1
 8B2  Var_04    C12  O13  C14  C15    58.70  30.0  1
 8B2  Var_05    C11  N10  C07  C06     3.46  30.0  2
 8B2  Var_06    C14  C15  N10  C07  -166.34  30.0  1
 8B2  Var_07    C12  C11  N10  C07   167.04  30.0  1
 8B2  Var_08    C11  N10  C07  C08  -175.05  30.0  2
 8B2  Var_09    O13  C14  C15  N10   -56.33  30.0  1
 8B2  Var_10    O13  C12  C11  N10    55.93  30.0  1
 8B2  Var_11    C14  C15  N10  C11    53.67  30.0  1
 8B2  Var_12    C14  O13  C12  C11   -58.63  30.0  1
 8B2  Var_13    H14  C11  N10  C15    69.24  30.0  1
 8B2  Var_14    H15  C11  N10  C15  -171.54  30.0  1
 8B2  Var_15    H1   C15  N10  C07   -46.99  30.0  1
 8B2  Var_16    H2   C15  N10  C07    71.88  30.0  1
 8B2  Var_17    H14  C11  N10  C07   -70.50  30.0  1
 8B2  Var_18    H15  C11  N10  C07    48.72  30.0  1
 8B2  Var_19    H18  C14  C15  N10    66.18  30.0  1
 8B2  Var_20    H19  C14  C15  N10  -175.58  30.0  1
 8B2  Var_21    H16  C12  C11  N10   175.38  30.0  1
 8B2  Var_22    H17  C12  C11  N10   -66.69  30.0  1
 8B2  Var_23    H1   C15  N10  C11   173.03  30.0  1
 8B2  Var_24    H2   C15  N10  C11   -68.11  30.0  1
 8B2  Var_25    H18  C14  O13  C12   -63.04  30.0  1
 8B2  Var_26    H19  C14  O13  C12   179.17  30.0  1
 8B2  Var_27    H1   C15  C14  O13  -177.29  30.0  1
 8B2  Var_28    H2   C15  C14  O13    66.02  30.0  1
 8B2  Var_29    H14  C11  C12  O13   -67.78  30.0  1
 8B2  Var_30    H15  C11  C12  O13   175.61  30.0  1
 8B2  Var_31    H16  C12  O13  C14  -179.20  30.0  1
 8B2  Var_32    H17  C12  O13  C14    63.19  30.0  1

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
 8B2  chir_01  C02  N03  C01  C04  positiv

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
 8B2  plan-1  C02  0.020
 8B2  plan-1  C04  0.020
 8B2  plan-1  C05  0.020
 8B2  plan-1  C06  0.020
 8B2  plan-1  C07  0.020
 8B2  plan-1  C08  0.020
 8B2  plan-1  C09  0.020
 8B2  plan-1  N10  0.020
 8B2  plan-1  H10  0.020
 8B2  plan-1  H11  0.020
 8B2  plan-1  H12  0.020
 8B2  plan-1  H13  0.020

