# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 22:25:39 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(cc1NC(=O)Nc2ccc(Cl)cc2)C(C)(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
 BMU  BMU  1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea  ligand  40  21  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BMU
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
 BMU  C1    C   C     0   0.745   0.4911  -0.0564  -0.3734
 BMU  O1    O   O     0  -0.485  -0.7112   0.1196  -0.4053
 BMU  N2    N   NH1   0  -0.794   1.2841  -0.1784  -1.4799
 BMU  C3    C   CR6   0   0.383   0.8921  -0.0971  -2.8161
 BMU  C4    C   CR16  0  -0.350   1.8982   0.1391  -3.7563
 BMU  C5    C   CR16  0  -0.202   1.6143   0.2051  -5.1082
 BMU  C6    C   CR6   0  -0.059   0.3066   0.0412  -5.5363
 BMU  CL6   CL  CL    0  -0.136  -0.0625   0.1301  -7.2286
 BMU  C7    C   CR16  0  -0.203  -0.7041  -0.1958  -4.6212
 BMU  C8    C   CR16  0  -0.311  -0.4178  -0.2702  -3.2657
 BMU  N9    N   NH1   0  -0.803   1.1977  -0.1584   0.7976
 BMU  C10   C   CR5   0   0.665   0.6272  -0.0625   2.0527
 BMU  C14   C   CR15  0  -0.548  -0.6766  -0.0869   2.5033
 BMU  C13   C   CR5   0   0.338  -0.5611   0.0402   3.9037
 BMU  N12   N   N     0  -0.321   0.7001   0.1310   4.2701
 BMU  N11   N   NR5   0  -0.338   1.4168   0.0773   3.1372
 BMU  C15   C   CH3   0  -0.559   2.8569   0.1359   3.1765
 BMU  C17   C   CH3   0  -0.636  -1.1600   0.2179   6.3274
 BMU  C18   C   CH3   0  -0.632  -2.5971   1.2720   4.5832
 BMU  C19   C   CH3   0  -0.632  -2.5055  -1.2160   4.7851
 BMU  C16   C   CT    0  -0.188  -1.6897   0.0772   4.9010
 BMU  H2    H   HNH1  0   0.418   2.2817  -0.2196  -1.3369
 BMU  H4    H   HCR6  0   0.280   2.9218   0.2763  -3.4287
 BMU  H5    H   HCR6  0   0.282   2.4105   0.3884  -5.8166
 BMU  H7    H   HCR6  0   0.281  -1.7242  -0.3323  -4.9541
 BMU  H8    H   HCR6  0   0.286  -1.2236  -0.4666  -2.5783
 BMU  H9    H   HNH1  0   0.429   2.1931  -0.3200   0.7527
 BMU  H14   H   HCR5  0   0.263  -1.5715  -0.1840   1.9165
 BMU  H151  H   HCH3  0   0.259   3.3071  -0.8212   2.9092
 BMU  H152  H   HCH3  0   0.259   3.2360   0.9076   2.5071
 BMU  H153  H   HCH3  0   0.280   3.1533   0.3869   4.1897
 BMU  H171  H   HCH3  0   0.224  -1.9956   0.2302   7.0295
 BMU  H172  H   HCH3  0   0.224  -0.5042  -0.6088   6.6024
 BMU  H173  H   HCH3  0   0.224  -0.6002   1.1448   6.4577
 BMU  H181  H   HCH3  0   0.227  -2.0468   2.2128   4.6426
 BMU  H182  H   HCH3  0   0.226  -3.0219   1.1983   3.5807
 BMU  H183  H   HCH3  0   0.225  -3.4262   1.3215   5.2924
 BMU  H191  H   HCH3  0   0.227  -1.8899  -2.0935   4.9905
 BMU  H192  H   HCH3  0   0.225  -3.3336  -1.2113   5.4976
 BMU  H193  H   HCH3  0   0.226  -2.9305  -1.3342   3.7868

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
 BMU  C1   O1    double    1.216  0.020  1.216
 BMU  C1   N2    single    1.367  0.020  1.367
 BMU  C1   N9    single    1.372  0.020  1.372
 BMU  N2   C3    single    1.395  0.020  1.395
 BMU  N2   H2    single    0.860  0.020  1.020
 BMU  C3   C4    aromatic  1.397  0.020  1.397
 BMU  C3   C8    aromatic  1.396  0.020  1.396
 BMU  C4   C5    aromatic  1.383  0.020  1.383
 BMU  C4   H4    single    0.930  0.020  1.080
 BMU  C5   C6    aromatic  1.386  0.020  1.386
 BMU  C5   H5    single    0.930  0.020  1.080
 BMU  C6   CL6   single    1.734  0.020  1.734
 BMU  C6   C7    aromatic  1.384  0.020  1.384
 BMU  C7   C8    aromatic  1.387  0.020  1.387
 BMU  C7   H7    single    0.930  0.020  1.080
 BMU  C8   H8    single    0.930  0.020  1.080
 BMU  N9   C10   single    1.382  0.020  1.382
 BMU  N9   H9    single    0.860  0.020  1.020
 BMU  C10  C14   aromatic  1.380  0.020  1.380
 BMU  C10  N11   aromatic  1.349  0.020  1.349
 BMU  C14  C13   aromatic  1.411  0.020  1.411
 BMU  C14  H14   single    0.930  0.020  1.080
 BMU  C13  N12   aromatic  1.317  0.020  1.317
 BMU  C13  C16   single    1.507  0.020  1.507
 BMU  N12  N11   aromatic  1.342  0.020  1.342
 BMU  N11  C15   single    1.442  0.020  1.442
 BMU  C15  H151  single    0.970  0.020  1.090
 BMU  C15  H152  single    0.970  0.020  1.090
 BMU  C15  H153  single    0.970  0.020  1.090
 BMU  C17  C16   single    1.528  0.020  1.528
 BMU  C17  H171  single    0.970  0.020  1.090
 BMU  C17  H172  single    0.970  0.020  1.090
 BMU  C17  H173  single    0.970  0.020  1.090
 BMU  C18  C16   single    1.534  0.020  1.534
 BMU  C18  H181  single    0.970  0.020  1.090
 BMU  C18  H182  single    0.970  0.020  1.090
 BMU  C18  H183  single    0.970  0.020  1.090
 BMU  C19  C16   single    1.533  0.020  1.533
 BMU  C19  H191  single    0.970  0.020  1.090
 BMU  C19  H192  single    0.970  0.020  1.090
 BMU  C19  H193  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
 BMU  N9    C1   N2    112.69  3.000
 BMU  N9    C1   O1    122.87  3.000
 BMU  N2    C1   O1    124.44  3.000
 BMU  H2    N2   C3    114.59  3.000
 BMU  H2    N2   C1    117.56  3.000
 BMU  C3    N2   C1    127.40  3.000
 BMU  C8    C3   C4    118.69  3.000
 BMU  C8    C3   N2    124.41  3.000
 BMU  C4    C3   N2    116.88  3.000
 BMU  H4    C4   C5    118.91  3.000
 BMU  H4    C4   C3    119.89  3.000
 BMU  C5    C4   C3    121.20  3.000
 BMU  H5    C5   C6    120.83  3.000
 BMU  H5    C5   C4    119.82  3.000
 BMU  C6    C5   C4    119.35  3.000
 BMU  C7    C6   CL6   119.91  3.000
 BMU  C7    C6   C5    120.34  3.000
 BMU  CL6   C6   C5    119.76  3.000
 BMU  H7    C7   C8    119.24  3.000
 BMU  H7    C7   C6    120.45  3.000
 BMU  C8    C7   C6    120.30  3.000
 BMU  H8    C8   C7    118.61  3.000
 BMU  H8    C8   C3    121.27  3.000
 BMU  C7    C8   C3    120.12  3.000
 BMU  H9    N9   C10   117.30  3.000
 BMU  H9    N9   C1    118.81  3.000
 BMU  C10   N9   C1    123.89  3.000
 BMU  N11   C10  C14   107.01  3.000
 BMU  N11   C10  N9    119.72  3.000
 BMU  C14   C10  N9    133.27  3.000
 BMU  H14   C14  C13   128.19  3.000
 BMU  H14   C14  C10   127.61  3.000
 BMU  C13   C14  C10   104.20  3.000
 BMU  C16   C13  N12   122.12  3.000
 BMU  C16   C13  C14   126.73  3.000
 BMU  N12   C13  C14   111.15  3.000
 BMU  N11   N12  C13   105.90  3.000
 BMU  C15   N11  N12   120.59  3.000
 BMU  C15   N11  C10   127.65  3.000
 BMU  N12   N11  C10   111.74  3.000
 BMU  H153  C15  H152  108.34  3.000
 BMU  H153  C15  H151  108.61  3.000
 BMU  H152  C15  H151  109.10  3.000
 BMU  H153  C15  N11   107.92  3.000
 BMU  H152  C15  N11   111.07  3.000
 BMU  H151  C15  N11   111.70  3.000
 BMU  H173  C17  H172  107.79  3.000
 BMU  H173  C17  H171  107.85  3.000
 BMU  H172  C17  H171  107.86  3.000
 BMU  H173  C17  C16   111.57  3.000
 BMU  H172  C17  C16   111.97  3.000
 BMU  H171  C17  C16   109.64  3.000
 BMU  H183  C18  H182  107.70  3.000
 BMU  H183  C18  H181  107.95  3.000
 BMU  H182  C18  H181  107.72  3.000
 BMU  H183  C18  C16   110.48  3.000
 BMU  H182  C18  C16   111.60  3.000
 BMU  H181  C18  C16   111.22  3.000
 BMU  H193  C19  H192  107.57  3.000
 BMU  H193  C19  H191  107.74  3.000
 BMU  H192  C19  H191  107.95  3.000
 BMU  H193  C19  C16   111.57  3.000
 BMU  H192  C19  C16   110.51  3.000
 BMU  H191  C19  C16   111.33  3.000
 BMU  C19   C16  C18   109.06  3.000
 BMU  C19   C16  C17   109.43  3.000
 BMU  C18   C16  C17   109.08  3.000
 BMU  C19   C16  C13   109.13  3.000
 BMU  C18   C16  C13   108.98  3.000
 BMU  C17   C16  C13   111.13  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
 BMU  CONST_01  C6    C5   C4   C3      0.00   0.0  0
 BMU  CONST_02  C6    C7   C8   C3      0.00   0.0  0
 BMU  CONST_03  C7    C8   C3   C4      0.00   0.0  0
 BMU  CONST_04  C7    C6   C5   C4      0.00   0.0  0
 BMU  CONST_05  C8    C3   C4   C5      0.00   0.0  0
 BMU  CONST_06  C8    C7   C6   C5      0.00   0.0  0
 BMU  CONST_07  N12   C13  C14  C10     0.00   0.0  0
 BMU  CONST_08  C13   N12  N11  C10     0.00   0.0  0
 BMU  CONST_09  N12   N11  C10  C14     0.00   0.0  0
 BMU  CONST_10  N11   N12  C13  C14     0.00   0.0  0
 BMU  CONST_11  N11   C10  C14  C13     0.00   0.0  0
 BMU  CONST_12  C5    C4   C3   N2    180.00   0.0  0
 BMU  CONST_13  C7    C8   C3   N2    180.00   0.0  0
 BMU  CONST_14  CL6   C6   C5   C4    180.00   0.0  0
 BMU  CONST_15  C8    C7   C6   CL6   180.00   0.0  0
 BMU  CONST_16  C13   C14  C10  N9    180.00   0.0  0
 BMU  CONST_17  N12   N11  C10  N9    180.00   0.0  0
 BMU  CONST_18  C16   C13  C14  C10   180.00   0.0  0
 BMU  CONST_19  C15   N11  C10  C14   180.00   0.0  0
 BMU  CONST_20  C15   N11  N12  C13   180.00   0.0  0
 BMU  CONST_21  C16   C13  N12  N11   180.00   0.0  0
 BMU  CONST_22  H5    C5   C4   C3    180.00   0.0  0
 BMU  CONST_23  H7    C7   C8   C3    180.00   0.0  0
 BMU  CONST_24  H8    C8   C3   C4    180.00   0.0  0
 BMU  CONST_25  H4    C4   C5   C6    180.00   0.0  0
 BMU  CONST_26  H14   C14  C13  N12   180.00   0.0  0
 BMU  CONST_29  C14   C10  N9   C1      0.00   0.0  0
 BMU  CONST_30  N11   C10  N9   C1    180.00   0.0  0
 BMU  CONST_31  H2    N2   C3   C4      0.00   0.0  0
 BMU  CONST_32  H9    N9   C10  C14   180.00   0.0  0
 BMU  CONST_33  C3    N2   C1   O1      0.00   0.0  0
 BMU  CONST_34  C10   N9   C1   O1      0.00   0.0  0
 BMU  CONST_35  C10   N9   C1   N2    180.00   0.0  0
 BMU  CONST_36  N9    C1   N2   C3    180.00   0.0  0
 BMU  Var_01    C17   C16  C13  C14   179.72  30.0  2
 BMU  Var_02    H151  C15  N11  C10   -68.28  30.0  2
 BMU  Var_03    H171  C17  C16  C13  -179.33  30.0  3
 BMU  Var_04    H181  C18  C16  C13   -60.20  30.0  3
 BMU  Var_05    H191  C19  C16  C13    60.23  30.0  3

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
 BMU  plan-1  N9   0.020
 BMU  plan-1  C10  0.020
 BMU  plan-1  C14  0.020
 BMU  plan-1  C13  0.020
 BMU  plan-1  N12  0.020
 BMU  plan-1  N11  0.020
 BMU  plan-1  C15  0.020
 BMU  plan-1  C16  0.020
 BMU  plan-1  H14  0.020
 BMU  plan-2  N2   0.020
 BMU  plan-2  C3   0.020
 BMU  plan-2  C4   0.020
 BMU  plan-2  C5   0.020
 BMU  plan-2  C6   0.020
 BMU  plan-2  CL6  0.020
 BMU  plan-2  C7   0.020
 BMU  plan-2  C8   0.020
 BMU  plan-2  H4   0.020
 BMU  plan-2  H5   0.020
 BMU  plan-2  H7   0.020
 BMU  plan-2  H8   0.020
 BMU  plan-3  C1   0.020
 BMU  plan-3  O1   0.020
 BMU  plan-3  N2   0.020
 BMU  plan-3  C3   0.020
 BMU  plan-3  N9   0.020
 BMU  plan-3  C10  0.020
 BMU  plan-3  H2   0.020
 BMU  plan-3  H9   0.020

