# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 00:57:04 2021
#   Inital geometry file: a 73 line input string
#   Ligand name: N'-cyclopropyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1cc(C)on1)C(=O)NC2CC2
#
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
 U0P  U0P  N'-cyclopropyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]urea  ligand  30  15  .  2022-07-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_U0P
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
 U0P  C10   C  C     0   0.762  6.5872  -3.1639  20.3510
 U0P  N12   N  NH1   0  -0.698  6.7788  -3.5218  21.6488
 U0P  C13   C  CH1   0  -0.072  5.8590  -4.3935  22.2990
 U0P  C15   C  CH2   0  -0.482  5.9451  -5.8624  22.0389
 U0P  C01   C  CH3   0  -0.569  8.4971  -1.6276  20.6454
 U0P  C03   C  CH2   0  -0.417  7.2182  -1.6892  18.5385
 U0P  C04   C  CR5   0   0.288  6.4531  -0.4087  18.6651
 U0P  C05   C  CR15  0  -0.519  5.1702  -0.2074  19.2323
 U0P  C06   C  CR5   0   0.435  4.9705   1.1281  19.1166
 U0P  C07   C  CH3   0  -0.754  3.8500   2.0241  19.4925
 U0P  C14   C  CH2   0  -0.514  6.4063  -5.3046  23.3504
 U0P  N02   N  NT    0  -0.486  7.4968  -2.2837  19.8281
 U0P  N09   N  N     0  -0.184  6.9656   0.7155  18.2546
 U0P  O08   O  O     0  -0.341  6.0399   1.6772  18.5307
 U0P  O11   O  O     0  -0.544  5.6685  -3.6287  19.6841
 U0P  H121  H  HNH1  0   0.408  7.3890  -2.9832  22.2403
 U0P  H131  H  HCH1  0   0.259  4.8675  -3.9871  22.4783
 U0P  H152  H  HCH2  0   0.252  6.7018  -6.1996  21.3425
 U0P  H151  H  HCH2  0   0.252  5.0215  -6.4256  22.0087
 U0P  H011  H  HCH3  0   0.257  9.1052  -2.3526  21.1864
 U0P  H013  H  HCH3  0   0.269  9.1710  -1.0723  19.9976
 U0P  H012  H  HCH3  0   0.243  8.0684  -0.9215  21.3623
 U0P  H032  H  HCH2  0   0.285  6.6576  -2.3948  17.9291
 U0P  H031  H  HCH2  0   0.279  8.1620  -1.4950  18.0272
 U0P  H051  H  HCR5  0   0.272  4.5051  -0.9431  19.6514
 U0P  H073  H  HCH3  0   0.267  4.0801   3.0644  19.2714
 U0P  H071  H  HCH3  0   0.271  2.9440   1.7522  18.9512
 U0P  H072  H  HCH3  0   0.270  3.6338   1.9398  20.5569
 U0P  H142  H  HCH2  0   0.256  7.4721  -5.2723  23.5395
 U0P  H141  H  HCH2  0   0.256  5.7996  -5.4737  24.2302

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
 U0P  N02  C01   single    1.449  0.020  1.449
 U0P  C04  C03   single    1.497  0.020  1.497
 U0P  C05  C04   aromatic  1.417  0.020  1.417
 U0P  C06  C05   aromatic  1.355  0.020  1.355
 U0P  C07  C06   single    1.483  0.020  1.483
 U0P  O08  C06   aromatic  1.337  0.020  1.337
 U0P  N09  O08   aromatic  1.363  0.020  1.363
 U0P  C03  N02   single    1.447  0.020  1.447
 U0P  C10  N02   single    1.369  0.020  1.369
 U0P  O11  C10   double    1.227  0.020  1.227
 U0P  N12  C10   single    1.360  0.020  1.360
 U0P  C13  N12   single    1.424  0.020  1.424
 U0P  C14  C13   single    1.495  0.020  1.495
 U0P  C15  C14   single    1.498  0.020  1.498
 U0P  C04  N09   aromatic  1.302  0.020  1.302
 U0P  C13  C15   single    1.494  0.020  1.494
 U0P  N12  H121  single    0.860  0.020  1.020
 U0P  C13  H131  single    0.970  0.020  1.090
 U0P  C15  H152  single    0.970  0.020  1.090
 U0P  C15  H151  single    0.970  0.020  1.090
 U0P  C01  H011  single    0.970  0.020  1.090
 U0P  C01  H013  single    0.970  0.020  1.090
 U0P  C01  H012  single    0.970  0.020  1.090
 U0P  C03  H032  single    0.970  0.020  1.090
 U0P  C03  H031  single    0.970  0.020  1.090
 U0P  C05  H051  single    0.930  0.020  1.080
 U0P  C07  H073  single    0.970  0.020  1.090
 U0P  C07  H071  single    0.970  0.020  1.090
 U0P  C07  H072  single    0.970  0.020  1.090
 U0P  C14  H142  single    0.970  0.020  1.090
 U0P  C14  H141  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
 U0P  O11   C10  N02   122.24  3.000
 U0P  O11   C10  N12   121.64  3.000
 U0P  N02   C10  N12   116.10  3.000
 U0P  H121  N12  C13   116.80  3.000
 U0P  H121  N12  C10   120.37  3.000
 U0P  C13   N12  C10   120.38  3.000
 U0P  H131  C13  C14   116.49  3.000
 U0P  H131  C13  C15   116.68  3.000
 U0P  C14   C13  C15    60.15  3.000
 U0P  H131  C13  N12   115.83  3.000
 U0P  C15   C13  N12   119.01  3.000
 U0P  C14   C13  N12   117.24  3.000
 U0P  H151  C15  H152  114.62  3.000
 U0P  H151  C15  C14   118.75  3.000
 U0P  H152  C15  C14   117.66  3.000
 U0P  H151  C15  C13   117.86  3.000
 U0P  H152  C15  C13   117.30  3.000
 U0P  C14   C15  C13    59.95  3.000
 U0P  H012  C01  H013  107.68  3.000
 U0P  H012  C01  H011  108.82  3.000
 U0P  H013  C01  H011  106.84  3.000
 U0P  H012  C01  N02   113.05  3.000
 U0P  H013  C01  N02   108.85  3.000
 U0P  H011  C01  N02   111.35  3.000
 U0P  H031  C03  H032  107.38  3.000
 U0P  H031  C03  N02   108.92  3.000
 U0P  H032  C03  N02   109.38  3.000
 U0P  H031  C03  C04   109.24  3.000
 U0P  H032  C03  C04   109.80  3.000
 U0P  N02   C03  C04   111.99  3.000
 U0P  N09   C04  C05   111.09  3.000
 U0P  N09   C04  C03   120.72  3.000
 U0P  C05   C04  C03   128.17  3.000
 U0P  H051  C05  C06   127.99  3.000
 U0P  H051  C05  C04   128.17  3.000
 U0P  C06   C05  C04   103.84  3.000
 U0P  O08   C06  C07   117.85  3.000
 U0P  O08   C06  C05   108.91  3.000
 U0P  C07   C06  C05   133.23  3.000
 U0P  H072  C07  H071  107.52  3.000
 U0P  H072  C07  H073  108.33  3.000
 U0P  H071  C07  H073  108.27  3.000
 U0P  H072  C07  C06   110.54  3.000
 U0P  H071  C07  C06   110.58  3.000
 U0P  H073  C07  C06   111.48  3.000
 U0P  H141  C14  H142  114.49  3.000
 U0P  H141  C14  C15   118.76  3.000
 U0P  H142  C14  C15   117.84  3.000
 U0P  H141  C14  C13   117.50  3.000
 U0P  H142  C14  C13   117.70  3.000
 U0P  C15   C14  C13    59.90  3.000
 U0P  C03   N02  C01   116.72  3.000
 U0P  C03   N02  C10   118.45  3.000
 U0P  C01   N02  C10   122.30  3.000
 U0P  O08   N09  C04   106.14  3.000
 U0P  N09   O08  C06   110.01  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
 U0P  CONST_01  O08   C06  C05  C04     0.00   0.0  0
 U0P  CONST_02  C06   O08  N09  C04     0.00   0.0  0
 U0P  CONST_03  O08   N09  C04  C05     0.00   0.0  0
 U0P  CONST_04  N09   O08  C06  C05     0.00   0.0  0
 U0P  CONST_05  N09   C04  C05  C06     0.00   0.0  0
 U0P  CONST_06  C06   C05  C04  C03   180.00   0.0  0
 U0P  CONST_07  O08   N09  C04  C03   180.00   0.0  0
 U0P  CONST_08  C07   C06  C05  C04   180.00   0.0  0
 U0P  CONST_09  N09   O08  C06  C07   180.00   0.0  0
 U0P  CONST_10  H051  C05  C04  N09   180.00   0.0  0
 U0P  CONST_11  O11   C10  N12  C13     0.00   0.0  0
 U0P  CONST_12  N02   C10  N12  C13   180.00   0.0  0
 U0P  CONST_13  O11   C10  N02  C01   180.00   0.0  0
 U0P  CONST_14  O11   C10  N02  C03     0.00   0.0  0
 U0P  CONST_15  C01   N02  C10  N12     0.00   0.0  0
 U0P  CONST_16  C03   N02  C10  N12   180.00   0.0  0
 U0P  CONST_17  H121  N12  C10  O11   180.00   0.0  0
 U0P  Var_01    C15   C14  C13  N12  -109.48  30.0  1
 U0P  Var_02    H152  C15  C14  C13   107.16  30.0  1
 U0P  Var_03    C14   C13  N12  C10   148.17  30.0  2
 U0P  Var_04    N02   C03  C04  C05   -60.81  30.0  2
 U0P  Var_05    H073  C07  C06  C05   177.64  30.0  2
 U0P  Var_06    C04   C03  N02  C10    89.97  30.0  1
 U0P  Var_07    H011  C01  N02  C10    55.94  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
 U0P  chir_01  C13  N12  C14  C15  both

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
 U0P  plan-1  C03   0.020
 U0P  plan-1  C04   0.020
 U0P  plan-1  C05   0.020
 U0P  plan-1  C06   0.020
 U0P  plan-1  C07   0.020
 U0P  plan-1  N09   0.020
 U0P  plan-1  O08   0.020
 U0P  plan-1  H051  0.020
 U0P  plan-2  C10   0.020
 U0P  plan-2  N12   0.020
 U0P  plan-2  C13   0.020
 U0P  plan-2  C01   0.020
 U0P  plan-2  C03   0.020
 U0P  plan-2  N02   0.020
 U0P  plan-2  O11   0.020
 U0P  plan-2  H121  0.020

