# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul  4 22:24:19 2017
#
#   Inital geometry file: a 60 line input string
#   Ligand name: N-methyl-D-norleucine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CCCC[C@@H](NC)C(O)=O
#
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
DNM        DNM 'N-methyl-D-norleucine    ' ligand 24 10 .
2017-07-04 2017-07-04
;
CIF prepared directly in eLBOW
;
#
data_comp_DNM
#
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
DNM         C      C   C      0    .       1.8592   -0.6411   -0.0502
DNM         N      N   NH1    0    .       0.7463    1.5899    0.3261
DNM         O      O   O      0    .       2.8786   -0.3661   -0.7446
DNM         C1     C   CH3    0    .       1.7829    2.3801   -0.2797
DNM         CA     C   CH1    0    .       0.5906    0.2610   -0.2588
DNM         CB     C   CH2    0    .      -0.6320   -0.4750    0.2949
DNM         CD     C   CH2    0    .      -3.1165   -0.7372    0.2252
DNM         CE     C   CH3    0    .      -4.4327   -0.1020   -0.1423
DNM         CG     C   CH2    0    .      -1.9443    0.1635   -0.1065
DNM         OXT    O   OC    -1    .       1.7803   -1.6130    0.7476
DNM         HA     H   HCH1   0    .       0.4590    0.3448   -1.3832
DNM         HB     H   HCH2   0    .      -0.5848   -1.5264   -0.0949
DNM         HBA    H   HCH2   0    .      -0.5556   -0.5408    1.4109
DNM         H1     H   HCH3   0    .       1.9436    3.2950    0.3505
DNM         H1A    H   HCH3   0    .       2.7317    1.7766   -0.3200
DNM         H1B    H   HCH3   0    .       1.5427    2.7201   -1.3270
DNM         HD     H   HCH2   0    .      -3.1035   -0.9717    1.3224
DNM         HDA    H   HCH2   0    .      -3.0034   -1.7113   -0.3200
DNM         HE     H   HCH3   0    .      -5.2815   -0.7805    0.1155
DNM         HEA    H   HCH3   0    .      -4.5723    0.8609    0.4066
DNM         HEB    H   HCH3   0    .      -4.4736    0.1128   -1.2377
DNM         HG     H   HCH2   0    .      -2.0784    1.1438    0.4224
DNM         HGA    H   HCH2   0    .      -1.9413    0.3798   -1.2076
DNM         HN     H   HNH1   0    .      -0.1305    2.0775    0.2511
#
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
DNM   OXT     C     deloc         1.260 0.020     1.260
DNM   O       C     deloc         1.264 0.020     1.264
DNM   C       CA    single        1.570 0.020     1.570
DNM   CA      N     single        1.460 0.020     1.460
DNM   C1      N     single        1.437 0.020     1.437
DNM   N       HN    single        0.890 0.020     1.040
DNM   H1      C1    single        0.970 0.020     1.090
DNM   C1      H1B   single        0.970 0.020     1.090
DNM   C1      H1A   single        0.970 0.020     1.090
DNM   CB      CA    single        1.531 0.020     1.531
DNM   CA      HA    single        0.970 0.020     1.090
DNM   HB      CB    single        0.970 0.020     1.090
DNM   HBA     CB    single        0.970 0.020     1.090
DNM   CB      CG    single        1.514 0.020     1.514
DNM   CE      CD    single        1.507 0.020     1.507
DNM   HDA     CD    single        0.970 0.020     1.090
DNM   CD      HD    single        0.970 0.020     1.090
DNM   CD      CG    single        1.515 0.020     1.515
DNM   HEA     CE    single        0.970 0.020     1.090
DNM   HEB     CE    single        0.970 0.020     1.090
DNM   CE      HE    single        0.970 0.020     1.090
DNM   CG      HGA   single        0.970 0.020     1.090
DNM   CG      HG    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
DNM   OXT     C       CA          118.47 3.000
DNM   CA      C       O           116.98 3.000
DNM   OXT     C       O           124.49 3.000
DNM   HN      N       CA          108.56 3.000
DNM   HN      N       C1          109.31 3.000
DNM   CA      N       C1          114.10 3.000
DNM   H1B     C1      H1A         107.96 3.000
DNM   H1A     C1      H1          109.67 3.000
DNM   H1B     C1      H1          107.84 3.000
DNM   H1A     C1      N           109.17 3.000
DNM   H1B     C1      N           113.82 3.000
DNM   H1      C1      N           108.34 3.000
DNM   HA      CA      CB          107.53 3.000
DNM   HA      CA      N           109.99 3.000
DNM   CB      CA      N           112.20 3.000
DNM   HA      CA      C           105.52 3.000
DNM   CB      CA      C           108.72 3.000
DNM   N       CA      C           112.55 3.000
DNM   HBA     CB      HB          106.74 3.000
DNM   HBA     CB      CG          110.37 3.000
DNM   HB      CB      CG          109.85 3.000
DNM   CG      CB      CA          113.19 3.000
DNM   HBA     CB      CA          109.51 3.000
DNM   HB      CB      CA          106.93 3.000
DNM   HDA     CD      HD          107.01 3.000
DNM   HD      CD      CG          109.24 3.000
DNM   HDA     CD      CG          109.37 3.000
DNM   CG      CD      CE          111.83 3.000
DNM   HD      CD      CE          109.68 3.000
DNM   HDA     CD      CE          109.60 3.000
DNM   HEB     CE      HEA         108.15 3.000
DNM   HEB     CE      HE          108.38 3.000
DNM   HEA     CE      HE          108.38 3.000
DNM   HE      CE      CD          110.58 3.000
DNM   HEB     CE      CD          110.62 3.000
DNM   HEA     CE      CD          110.65 3.000
DNM   HGA     CG      HG          107.13 3.000
DNM   HG      CG      CD          108.89 3.000
DNM   HGA     CG      CD          109.36 3.000
DNM   HG      CG      CB          110.32 3.000
DNM   HGA     CG      CB          109.83 3.000
DNM   CD      CG      CB          111.22 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
DNM Var_01         CD      CG      CB      CA          168.78  30.0 3
DNM Var_02         CE      CD      CG      CB          178.79  30.0 1
DNM Var_03         H1      C1      N       CA         -170.03  30.0 3
DNM Var_04         HEA     CE      CD      CG          -59.63  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
DNM chir_01   CA      C       N       CB    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
DNM plan-1      C 0.020
DNM plan-1      O 0.020
DNM plan-1     CA 0.020
DNM plan-1    OXT 0.020
