# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 18:22:54 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 2-morpholin-4-ylethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCN1CCOCC1
#
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
 EMR  EMR  2-morpholin-4-ylethanamine  ligand  23  9  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EMR
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
 EMR  O1    O  O2    0  -0.485   0.3069  -0.1124  -2.6917
 EMR  C2    C  CH2   0  -0.190  -0.9300   0.3838  -2.2297
 EMR  C3    C  CH2   0  -0.300  -1.2600  -0.1430  -0.8463
 EMR  N4    N  NT    0  -0.428  -0.2058   0.2017   0.0906
 EMR  C5    C  CH2   0  -0.308   1.0643  -0.3060  -0.3967
 EMR  C6    C  CH2   0  -0.185   1.3412   0.2199  -1.7924
 EMR  C1'   C  CH2   0  -0.263  -0.5155  -0.2567   1.4310
 EMR  C2'   C  CH2   0  -0.298   0.3742   0.3657   2.4984
 EMR  N2'   N  NH2   0  -0.801  -0.0433  -0.0935   3.8147
 EMR  H21   H  HCH2  0   0.236  -1.6958   0.0710  -2.9414
 EMR  H22   H  HCH2  0   0.199  -0.9179   1.4830  -2.2081
 EMR  H31   H  HCH2  0   0.194  -1.4215  -1.2338  -0.8994
 EMR  H32   H  HCH2  0   0.240  -2.2001   0.3046  -0.5142
 EMR  H51   H  HCH2  0   0.243   1.8772   0.0213   0.2543
 EMR  H52   H  HCH2  0   0.195   1.0829  -1.4104  -0.4060
 EMR  H61   H  HCH2  0   0.235   2.2637  -0.2158  -2.1790
 EMR  H62   H  HCH2  0   0.199   1.4752   1.3104  -1.7486
 EMR  H1'1  H  HCH2  0   0.189  -0.4640  -1.3557   1.5133
 EMR  H1'2  H  HCH2  0   0.225  -1.5526   0.0227   1.6433
 EMR  H2'1  H  HCH2  0   0.194   0.3543   1.4573   2.3756
 EMR  H2'2  H  HCH2  0   0.221   1.4116   0.0568   2.3533
 EMR  HN21  H  HNH2  0   0.349   0.6041   0.2509   4.5112
 EMR  HN22  H  HNH2  0   0.339  -0.9382   0.3191   4.0476

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
 EMR  O1   C2    single  1.410  0.020  1.410
 EMR  O1   C6    single  1.410  0.020  1.410
 EMR  C2   C3    single  1.517  0.020  1.517
 EMR  C2   H21   single  0.970  0.020  1.090
 EMR  C2   H22   single  0.970  0.020  1.090
 EMR  C3   N4    single  1.452  0.020  1.452
 EMR  C3   H31   single  0.970  0.020  1.090
 EMR  C3   H32   single  0.970  0.020  1.090
 EMR  N4   C5    single  1.452  0.020  1.452
 EMR  N4   C1'   single  1.450  0.020  1.450
 EMR  C5   C6    single  1.517  0.020  1.517
 EMR  C5   H51   single  0.970  0.020  1.090
 EMR  C5   H52   single  0.970  0.020  1.090
 EMR  C6   H61   single  0.970  0.020  1.090
 EMR  C6   H62   single  0.970  0.020  1.090
 EMR  C1'  C2'   single  1.523  0.020  1.523
 EMR  C1'  H1'1  single  0.970  0.020  1.090
 EMR  C1'  H1'2  single  0.970  0.020  1.090
 EMR  C2'  N2'   single  1.455  0.020  1.455
 EMR  C2'  H2'1  single  0.970  0.020  1.090
 EMR  C2'  H2'2  single  0.970  0.020  1.090
 EMR  N2'  HN21  single  0.890  0.020  1.040
 EMR  N2'  HN22  single  0.890  0.020  1.040

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
 EMR  C6    O1   C2    110.58  3.000
 EMR  H22   C2   H21   107.88  3.000
 EMR  H22   C2   C3    109.37  3.000
 EMR  H21   C2   C3    110.04  3.000
 EMR  H22   C2   O1    110.39  3.000
 EMR  H21   C2   O1    107.51  3.000
 EMR  C3    C2   O1    111.56  3.000
 EMR  H32   C3   H31   107.06  3.000
 EMR  H32   C3   N4    109.35  3.000
 EMR  H31   C3   N4    111.83  3.000
 EMR  H32   C3   C2    108.79  3.000
 EMR  H31   C3   C2    109.33  3.000
 EMR  N4    C3   C2    110.38  3.000
 EMR  C1'   N4   C5    112.74  3.000
 EMR  C1'   N4   C3    111.50  3.000
 EMR  C5    N4   C3    109.61  3.000
 EMR  H52   C5   H51   106.99  3.000
 EMR  H52   C5   C6    109.62  3.000
 EMR  H51   C5   C6    107.99  3.000
 EMR  H52   C5   N4    111.54  3.000
 EMR  H51   C5   N4    110.27  3.000
 EMR  C6    C5   N4    110.32  3.000
 EMR  H62   C6   H61   107.89  3.000
 EMR  H62   C6   C5    109.23  3.000
 EMR  H61   C6   C5    109.99  3.000
 EMR  H62   C6   O1    110.39  3.000
 EMR  H61   C6   O1    107.47  3.000
 EMR  C5    C6   O1    111.78  3.000
 EMR  H1'2  C1'  H1'1  106.50  3.000
 EMR  H1'2  C1'  C2'   108.26  3.000
 EMR  H1'1  C1'  C2'   109.12  3.000
 EMR  H1'2  C1'  N4    107.51  3.000
 EMR  H1'1  C1'  N4    111.95  3.000
 EMR  C2'   C1'  N4    113.21  3.000
 EMR  H2'2  C2'  H2'1  106.47  3.000
 EMR  H2'2  C2'  N2'   107.66  3.000
 EMR  H2'1  C2'  N2'   114.17  3.000
 EMR  H2'2  C2'  C1'   110.26  3.000
 EMR  H2'1  C2'  C1'   108.49  3.000
 EMR  N2'   C2'  C1'   109.72  3.000
 EMR  HN22  N2'  HN21  105.58  3.000
 EMR  HN22  N2'  C2'   109.46  3.000
 EMR  HN21  N2'  C2'   109.38  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
 EMR  Var_01  N4    C3   C2   O1     57.39  30.0  1
 EMR  Var_02  N4    C5   C6   O1    -57.02  30.0  1
 EMR  Var_03  C5    C6   O1   C2     57.28  30.0  1
 EMR  Var_04  C6    C5   N4   C3     55.89  30.0  1
 EMR  Var_05  C2'   C1'  N4   C3   -165.88  30.0  3
 EMR  Var_06  N2'   C2'  C1'  N4    177.19  30.0  3
 EMR  Var_07  HN21  N2'  C2'  C1'   174.60  30.0  3

