# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 01:25:42 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: N,N~2~-bis(2-hydroxyethyl)glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCNCC(=O)NCCO
#
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
 XN7  XN7  N,N~2~-bis(2-hydroxyethyl)glycinamide  ligand  25  11  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XN7
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
 XN7  C02  C  CH2   0  -0.145  -53.2442  48.9040  -21.1581
 XN7  C03  C  CH2   0  -0.316  -53.7563  47.5541  -20.7034
 XN7  C05  C  CH2   0  -0.373  -55.2160  47.9745  -18.7904
 XN7  C06  C  C     0   0.521  -55.5752  47.3585  -17.4483
 XN7  C09  C  CH2   0  -0.326  -56.9533  47.6339  -15.4370
 XN7  C10  C  CH2   0  -0.155  -58.1998  46.7865  -15.6031
 XN7  N04  N  NH1   0  -0.604  -53.9581  47.4515  -19.2703
 XN7  N08  N  NH1   0  -0.623  -56.3939  48.0993  -16.6862
 XN7  O01  O  OH1   0  -0.664  -54.2507  49.8820  -21.0074
 XN7  O07  O  O     0  -0.493  -55.1616  46.2569  -17.1123
 XN7  O11  O  OH1   0  -0.667  -59.2062  47.5682  -16.2039
 XN7  H1   H  HCH2  0   0.191  -52.9311  48.8145  -22.2071
 XN7  H2   H  HCH2  0   0.189  -52.3481  49.1526  -20.5751
 XN7  H3   H  HCH2  0   0.196  -54.6634  47.3009  -21.2769
 XN7  H4   H  HCH2  0   0.237  -52.9986  46.8191  -20.9830
 XN7  H5   H  HCH2  0   0.245  -55.1809  49.0615  -18.7021
 XN7  H6   H  HCH2  0   0.228  -56.0573  47.7558  -19.4709
 XN7  H7   H  HCH2  0   0.248  -56.2039  47.0545  -14.8979
 XN7  H8   H  HCH2  0   0.253  -57.1784  48.5082  -14.8246
 XN7  H9   H  HCH2  0   0.200  -58.4982  46.4260  -14.6096
 XN7  H10  H  HCH2  0   0.201  -57.9571  45.9023  -16.2045
 XN7  H11  H  HNH1  0   0.349  -53.9050  46.4776  -19.0016
 XN7  H13  H  HNH1  0   0.402  -56.7209  48.9807  -17.0470
 XN7  H14  H  HOH1  0   0.451  -53.8772  50.7377  -21.2367
 XN7  H15  H  HOH1  0   0.453  -59.9565  46.9990  -16.3951

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
 XN7  O01  C02  single  1.411  0.020  1.411
 XN7  C03  C02  single  1.514  0.020  1.514
 XN7  C03  N04  single  1.451  0.020  1.451
 XN7  N04  C05  single  1.444  0.020  1.444
 XN7  C05  C06  single  1.520  0.020  1.520
 XN7  C06  N08  single  1.342  0.020  1.342
 XN7  C06  O07  double  1.224  0.020  1.224
 XN7  N08  C09  single  1.446  0.020  1.446
 XN7  O11  C10  single  1.409  0.020  1.409
 XN7  C10  C09  single  1.516  0.020  1.516
 XN7  C02  H1   single  0.970  0.020  1.090
 XN7  C02  H2   single  0.970  0.020  1.090
 XN7  C03  H3   single  0.970  0.020  1.090
 XN7  C03  H4   single  0.970  0.020  1.090
 XN7  C05  H5   single  0.970  0.020  1.090
 XN7  C05  H6   single  0.970  0.020  1.090
 XN7  C09  H7   single  0.970  0.020  1.090
 XN7  C09  H8   single  0.970  0.020  1.090
 XN7  C10  H9   single  0.970  0.020  1.090
 XN7  C10  H10  single  0.970  0.020  1.090
 XN7  N04  H11  single  0.890  0.020  1.040
 XN7  N08  H13  single  0.860  0.020  1.020
 XN7  O01  H14  single  0.850  0.020  0.980
 XN7  O11  H15  single  0.850  0.020  0.980

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
 XN7  H2   C02  H1   107.03  3.000
 XN7  H2   C02  O01  111.63  3.000
 XN7  H1   C02  O01  111.20  3.000
 XN7  H2   C02  C03  108.58  3.000
 XN7  H1   C02  C03  108.10  3.000
 XN7  O01  C02  C03  110.16  3.000
 XN7  H4   C03  H3   106.44  3.000
 XN7  H4   C03  N04  107.57  3.000
 XN7  H3   C03  N04  112.52  3.000
 XN7  H4   C03  C02  106.77  3.000
 XN7  H3   C03  C02  109.08  3.000
 XN7  N04  C03  C02  114.00  3.000
 XN7  H6   C05  H5   105.77  3.000
 XN7  H6   C05  N04  112.78  3.000
 XN7  H5   C05  N04  111.07  3.000
 XN7  H6   C05  C06  106.50  3.000
 XN7  H5   C05  C06  109.87  3.000
 XN7  N04  C05  C06  110.64  3.000
 XN7  O07  C06  N08  123.19  3.000
 XN7  O07  C06  C05  121.83  3.000
 XN7  N08  C06  C05  114.96  3.000
 XN7  H8   C09  H7   106.87  3.000
 XN7  H8   C09  N08  107.87  3.000
 XN7  H7   C09  N08  109.42  3.000
 XN7  H8   C09  C10  109.86  3.000
 XN7  H7   C09  C10  108.80  3.000
 XN7  N08  C09  C10  113.79  3.000
 XN7  H10  C10  H9   106.95  3.000
 XN7  H10  C10  O11  111.81  3.000
 XN7  H9   C10  O11  111.95  3.000
 XN7  H10  C10  C09  109.20  3.000
 XN7  H9   C10  C09  107.92  3.000
 XN7  O11  C10  C09  108.90  3.000
 XN7  H11  N04  C05  107.82  3.000
 XN7  H11  N04  C03  108.85  3.000
 XN7  C05  N04  C03  115.07  3.000
 XN7  H13  N08  C09  117.76  3.000
 XN7  H13  N08  C06  118.56  3.000
 XN7  C09  N08  C06  123.31  3.000
 XN7  H14  O01  C02  108.31  3.000
 XN7  H15  O11  C10  108.30  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
 XN7  CONST_01  C09  N08  C06  C05  180.00   0.0  0
 XN7  CONST_02  O07  C06  N08  C09    0.00   0.0  0
 XN7  CONST_03  H13  N08  C06  C05    0.00   0.0  0
 XN7  Var_01    C05  N04  C03  C02   83.00  30.0  3
 XN7  Var_02    C06  C05  N04  C03  157.74  30.0  3
 XN7  Var_03    C10  C09  N08  C06  -83.19  30.0  3
 XN7  Var_04    O01  C02  C03  N04  -69.82  30.0  3
 XN7  Var_05    N08  C06  C05  N04  155.40  30.0  3
 XN7  Var_06    O11  C10  C09  N08  -62.38  30.0  1

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
 XN7  plan-1  C05  0.020
 XN7  plan-1  C06  0.020
 XN7  plan-1  C09  0.020
 XN7  plan-1  N08  0.020
 XN7  plan-1  O07  0.020
 XN7  plan-1  H13  0.020

