File: MH4.cif

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global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
MH4      MH4 '1-METHYL-8-{[4-(4-METHYLPIPERAZIN-1-' non-polymer        72  39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MH4
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 MH4           O23    O    O         0.000      0.000    0.000    0.000
 MH4           C21    C    C         0.000     -0.435    1.126    0.143
 MH4           N22    N    NH1       0.000      0.415    2.170    0.224
 MH4           H22    H    H         0.000      0.054    3.106    0.345
 MH4           C32    C    CH2       0.000      1.859    1.949    0.136
 MH4           H321   H    H         0.000      2.098    1.486   -0.824
 MH4           H322   H    H         0.000      2.175    1.288    0.946
 MH4           C33    C    CR6       0.000      2.579    3.268    0.252
 MH4           C34    C    CR16      0.000      2.870    4.018   -0.877
 MH4           H34    H    H         0.000      2.588    3.662   -1.860
 MH4           C35    C    CR6       0.000      3.527    5.225   -0.731
 MH4           C39    C    CH3       0.000      3.844    6.053   -1.950
 MH4           H393   H    H         0.000      3.108    5.884   -2.693
 MH4           H392   H    H         0.000      3.853    7.079   -1.688
 MH4           H391   H    H         0.000      4.795    5.777   -2.326
 MH4           N36    N    NRD6      0.000      3.883    5.660    0.462
 MH4           C37    C    CR16      0.000      3.626    4.971    1.556
 MH4           H37    H    H         0.000      3.934    5.360    2.518
 MH4           C38    C    CR16      0.000      2.968    3.758    1.489
 MH4           H38    H    H         0.000      2.760    3.196    2.391
 MH4           C20    C    CR5       0.000     -1.892    1.350    0.226
 MH4           N19    N    NRD5      0.000     -2.501    2.516    0.388
 MH4           N18    N    NR5       0.000     -3.782    2.358    0.418
 MH4           C24    C    CH3       0.000     -4.763    3.435    0.575
 MH4           H243   H    H         0.000     -5.618    3.057    1.068
 MH4           H242   H    H         0.000     -4.335    4.214    1.149
 MH4           H241   H    H         0.000     -5.033    3.802   -0.379
 MH4           C17    C    CR5       0.000     -4.080    1.049    0.287
 MH4           C16    C    CR5       0.000     -2.887    0.375    0.154
 MH4           C10    C    CR6       0.000     -5.356    0.313    0.285
 MH4           C11    C    CR6       0.000     -5.292   -1.080    0.437
 MH4           C9     C    CH2       0.000     -3.987   -1.781    0.684
 MH4           H91C   H    H         0.000     -4.089   -2.811    0.338
 MH4           H92C   H    H         0.000     -3.803   -1.776    1.761
 MH4           C8     C    CH2       0.000     -2.817   -1.113   -0.037
 MH4           H82C   H    H         0.000     -2.869   -1.347   -1.102
 MH4           H81C   H    H         0.000     -1.878   -1.490    0.372
 MH4           C12    C    CR16      0.000     -6.477   -1.790    0.394
 MH4           H12    H    H         0.000     -6.473   -2.870    0.479
 MH4           N13    N    NRD6      0.000     -7.617   -1.133    0.249
 MH4           C14    C    CR6       0.000     -7.645    0.189    0.148
 MH4           N15    N    NRD6      0.000     -6.532    0.910    0.169
 MH4           N1     N    NH1       0.000     -8.865    0.832    0.019
 MH4           H1     H    H         0.000     -8.907    1.841    0.026
 MH4           C2     C    CR6       0.000    -10.040    0.083   -0.122
 MH4           C3     C    CR16      0.000    -10.016   -1.125   -0.805
 MH4           H3     H    H         0.000     -9.089   -1.487   -1.232
 MH4           C4     C    CR16      0.000    -11.174   -1.866   -0.939
 MH4           H4     H    H         0.000    -11.153   -2.812   -1.466
 MH4           C5     C    CR6       0.000    -12.364   -1.398   -0.398
 MH4           C6     C    CR16      0.000    -12.389   -0.187    0.280
 MH4           H6     H    H         0.000    -13.317    0.178    0.701
 MH4           C7     C    CR16      0.000    -11.231    0.552    0.418
 MH4           H7     H    H         0.000    -11.252    1.496    0.947
 MH4           N25    N    NT        0.000    -13.539   -2.147   -0.537
 MH4           C26    C    CH2       0.000    -14.136   -2.439    0.773
 MH4           H261   H    H         0.000    -14.324   -1.504    1.305
 MH4           H262   H    H         0.000    -13.451   -3.057    1.357
 MH4           C27    C    CH2       0.000    -15.456   -3.187    0.573
 MH4           H271   H    H         0.000    -16.150   -2.557    0.013
 MH4           H272   H    H         0.000    -15.888   -3.429    1.546
 MH4           N28    N    NT        0.000    -15.204   -4.427   -0.175
 MH4           C31    C    CH3       0.000    -16.436   -5.213   -0.321
 MH4           H313   H    H         0.000    -16.845   -5.409    0.636
 MH4           H312   H    H         0.000    -17.136   -4.668   -0.899
 MH4           H311   H    H         0.000    -16.215   -6.129   -0.805
 MH4           C29    C    CH2       0.000    -14.606   -4.136   -1.486
 MH4           H291   H    H         0.000    -15.292   -3.520   -2.071
 MH4           H292   H    H         0.000    -14.418   -5.072   -2.016
 MH4           C30    C    CH2       0.000    -13.286   -3.387   -1.286
 MH4           H302   H    H         0.000    -12.854   -3.144   -2.260
 MH4           H301   H    H         0.000    -12.590   -4.016   -0.727
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 MH4      O23    n/a    C21    START
 MH4      C21    O23    C20    .
 MH4      N22    C21    C32    .
 MH4      H22    N22    .      .
 MH4      C32    N22    C33    .
 MH4      H321   C32    .      .
 MH4      H322   C32    .      .
 MH4      C33    C32    C34    .
 MH4      C34    C33    C35    .
 MH4      H34    C34    .      .
 MH4      C35    C34    N36    .
 MH4      C39    C35    H391   .
 MH4      H393   C39    .      .
 MH4      H392   C39    .      .
 MH4      H391   C39    .      .
 MH4      N36    C35    C37    .
 MH4      C37    N36    C38    .
 MH4      H37    C37    .      .
 MH4      C38    C37    H38    .
 MH4      H38    C38    .      .
 MH4      C20    C21    N19    .
 MH4      N19    C20    N18    .
 MH4      N18    N19    C17    .
 MH4      C24    N18    H241   .
 MH4      H243   C24    .      .
 MH4      H242   C24    .      .
 MH4      H241   C24    .      .
 MH4      C17    N18    C10    .
 MH4      C16    C17    .      .
 MH4      C10    C17    C11    .
 MH4      C11    C10    C12    .
 MH4      C9     C11    C8     .
 MH4      H91C   C9     .      .
 MH4      H92C   C9     .      .
 MH4      C8     C9     H81C   .
 MH4      H82C   C8     .      .
 MH4      H81C   C8     .      .
 MH4      C12    C11    N13    .
 MH4      H12    C12    .      .
 MH4      N13    C12    C14    .
 MH4      C14    N13    N1     .
 MH4      N15    C14    .      .
 MH4      N1     C14    C2     .
 MH4      H1     N1     .      .
 MH4      C2     N1     C3     .
 MH4      C3     C2     C4     .
 MH4      H3     C3     .      .
 MH4      C4     C3     C5     .
 MH4      H4     C4     .      .
 MH4      C5     C4     N25    .
 MH4      C6     C5     C7     .
 MH4      H6     C6     .      .
 MH4      C7     C6     H7     .
 MH4      H7     C7     .      .
 MH4      N25    C5     C26    .
 MH4      C26    N25    C27    .
 MH4      H261   C26    .      .
 MH4      H262   C26    .      .
 MH4      C27    C26    N28    .
 MH4      H271   C27    .      .
 MH4      H272   C27    .      .
 MH4      N28    C27    C29    .
 MH4      C31    N28    H311   .
 MH4      H313   C31    .      .
 MH4      H312   C31    .      .
 MH4      H311   C31    .      .
 MH4      C29    N28    C30    .
 MH4      H291   C29    .      .
 MH4      H292   C29    .      .
 MH4      C30    C29    H301   .
 MH4      H302   C30    .      .
 MH4      H301   C30    .      END
 MH4      C33    C38    .    ADD
 MH4      C20    C16    .    ADD
 MH4      C16    C8     .    ADD
 MH4      C10    N15    .    ADD
 MH4      C2     C7     .    ADD
 MH4      N25    C30    .    ADD
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
 MH4      C21    O23       double      1.220    0.020
 MH4      N22    C21       single      1.330    0.020
 MH4      C20    C21       single      1.490    0.020
 MH4      C32    N22       single      1.450    0.020
 MH4      C33    C32       single      1.511    0.020
 MH4      C33    C38       double      1.390    0.020
 MH4      C34    C33       single      1.390    0.020
 MH4      C38    C37       single      1.390    0.020
 MH4      C37    N36       double      1.337    0.020
 MH4      N36    C35       single      1.350    0.020
 MH4      C39    C35       single      1.506    0.020
 MH4      C35    C34       double      1.390    0.020
 MH4      C20    C16       single      1.490    0.020
 MH4      N19    C20       double      1.350    0.020
 MH4      C16    C8        single      1.510    0.020
 MH4      C16    C17       double      1.490    0.020
 MH4      C8     C9        single      1.524    0.020
 MH4      N18    N19       single      1.402    0.020
 MH4      C24    N18       single      1.485    0.020
 MH4      C17    N18       single      1.337    0.020
 MH4      C10    C17       single      1.490    0.020
 MH4      C10    N15       single      1.350    0.020
 MH4      C11    C10       double      1.487    0.020
 MH4      N15    C14       double      1.350    0.020
 MH4      C14    N13       single      1.350    0.020
 MH4      N1     C14       single      1.350    0.020
 MH4      N13    C12       double      1.337    0.020
 MH4      C12    C11       single      1.390    0.020
 MH4      C9     C11       single      1.511    0.020
 MH4      C2     N1        single      1.350    0.020
 MH4      C2     C7        single      1.390    0.020
 MH4      C3     C2        double      1.390    0.020
 MH4      C7     C6        double      1.390    0.020
 MH4      C6     C5        single      1.390    0.020
 MH4      C5     C4        double      1.390    0.020
 MH4      N25    C5        single      1.405    0.020
 MH4      C4     C3        single      1.390    0.020
 MH4      N25    C30       single      1.469    0.020
 MH4      C26    N25       single      1.469    0.020
 MH4      C30    C29       single      1.524    0.020
 MH4      C29    N28       single      1.469    0.020
 MH4      C31    N28       single      1.469    0.020
 MH4      N28    C27       single      1.469    0.020
 MH4      C27    C26       single      1.524    0.020
 MH4      H22    N22       single      1.010    0.020
 MH4      H321   C32       single      1.092    0.020
 MH4      H322   C32       single      1.092    0.020
 MH4      H38    C38       single      1.083    0.020
 MH4      H34    C34       single      1.083    0.020
 MH4      H37    C37       single      1.083    0.020
 MH4      H391   C39       single      1.059    0.020
 MH4      H392   C39       single      1.059    0.020
 MH4      H393   C39       single      1.059    0.020
 MH4      H81C   C8        single      1.092    0.020
 MH4      H82C   C8        single      1.092    0.020
 MH4      H91C   C9        single      1.092    0.020
 MH4      H92C   C9        single      1.092    0.020
 MH4      H241   C24       single      1.059    0.020
 MH4      H242   C24       single      1.059    0.020
 MH4      H243   C24       single      1.059    0.020
 MH4      H1     N1        single      1.010    0.020
 MH4      H12    C12       single      1.083    0.020
 MH4      H7     C7        single      1.083    0.020
 MH4      H3     C3        single      1.083    0.020
 MH4      H6     C6        single      1.083    0.020
 MH4      H4     C4        single      1.083    0.020
 MH4      H301   C30       single      1.092    0.020
 MH4      H302   C30       single      1.092    0.020
 MH4      H261   C26       single      1.092    0.020
 MH4      H262   C26       single      1.092    0.020
 MH4      H291   C29       single      1.092    0.020
 MH4      H292   C29       single      1.092    0.020
 MH4      H311   C31       single      1.059    0.020
 MH4      H312   C31       single      1.059    0.020
 MH4      H313   C31       single      1.059    0.020
 MH4      H271   C27       single      1.092    0.020
 MH4      H272   C27       single      1.092    0.020
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
 MH4      O23    C21    N22     123.000    3.000
 MH4      O23    C21    C20     120.500    3.000
 MH4      N22    C21    C20     120.000    3.000
 MH4      C21    N22    H22     120.000    3.000
 MH4      C21    N22    C32     121.500    3.000
 MH4      H22    N22    C32     118.500    3.000
 MH4      N22    C32    H321    109.470    3.000
 MH4      N22    C32    H322    109.470    3.000
 MH4      N22    C32    C33     109.500    3.000
 MH4      H321   C32    H322    107.900    3.000
 MH4      H321   C32    C33     109.470    3.000
 MH4      H322   C32    C33     109.470    3.000
 MH4      C32    C33    C34     120.000    3.000
 MH4      C32    C33    C38     120.000    3.000
 MH4      C34    C33    C38     120.000    3.000
 MH4      C33    C34    H34     120.000    3.000
 MH4      C33    C34    C35     120.000    3.000
 MH4      H34    C34    C35     120.000    3.000
 MH4      C34    C35    C39     120.000    3.000
 MH4      C34    C35    N36     120.000    3.000
 MH4      C39    C35    N36     120.000    3.000
 MH4      C35    C39    H393    109.470    3.000
 MH4      C35    C39    H392    109.470    3.000
 MH4      C35    C39    H391    109.470    3.000
 MH4      H393   C39    H392    109.470    3.000
 MH4      H393   C39    H391    109.470    3.000
 MH4      H392   C39    H391    109.470    3.000
 MH4      C35    N36    C37     120.000    3.000
 MH4      N36    C37    H37     120.000    3.000
 MH4      N36    C37    C38     120.000    3.000
 MH4      H37    C37    C38     120.000    3.000
 MH4      C37    C38    H38     120.000    3.000
 MH4      C37    C38    C33     120.000    3.000
 MH4      H38    C38    C33     120.000    3.000
 MH4      C21    C20    N19     126.000    3.000
 MH4      C21    C20    C16     117.000    3.000
 MH4      N19    C20    C16     108.000    3.000
 MH4      C20    N19    N18     108.000    3.000
 MH4      N19    N18    C24     108.000    3.000
 MH4      N19    N18    C17     108.000    3.000
 MH4      C24    N18    C17     126.000    3.000
 MH4      N18    C24    H243    109.470    3.000
 MH4      N18    C24    H242    109.470    3.000
 MH4      N18    C24    H241    109.470    3.000
 MH4      H243   C24    H242    109.470    3.000
 MH4      H243   C24    H241    109.470    3.000
 MH4      H242   C24    H241    109.470    3.000
 MH4      N18    C17    C16     108.000    3.000
 MH4      N18    C17    C10     126.000    3.000
 MH4      C16    C17    C10     126.000    3.000
 MH4      C17    C16    C20     108.000    3.000
 MH4      C17    C16    C8      126.000    3.000
 MH4      C20    C16    C8      126.000    3.000
 MH4      C17    C10    C11     120.000    3.000
 MH4      C17    C10    N15     120.000    3.000
 MH4      C11    C10    N15     120.000    3.000
 MH4      C10    C11    C9      120.000    3.000
 MH4      C10    C11    C12     120.000    3.000
 MH4      C9     C11    C12     120.000    3.000
 MH4      C11    C9     H91C    109.470    3.000
 MH4      C11    C9     H92C    109.470    3.000
 MH4      C11    C9     C8      109.470    3.000
 MH4      H91C   C9     H92C    107.900    3.000
 MH4      H91C   C9     C8      109.470    3.000
 MH4      H92C   C9     C8      109.470    3.000
 MH4      C9     C8     H82C    109.470    3.000
 MH4      C9     C8     H81C    109.470    3.000
 MH4      C9     C8     C16     109.470    3.000
 MH4      H82C   C8     H81C    107.900    3.000
 MH4      H82C   C8     C16     109.470    3.000
 MH4      H81C   C8     C16     109.470    3.000
 MH4      C11    C12    H12     120.000    3.000
 MH4      C11    C12    N13     120.000    3.000
 MH4      H12    C12    N13     120.000    3.000
 MH4      C12    N13    C14     120.000    3.000
 MH4      N13    C14    N15     120.000    3.000
 MH4      N13    C14    N1      120.000    3.000
 MH4      N15    C14    N1      120.000    3.000
 MH4      C14    N15    C10     120.000    3.000
 MH4      C14    N1     H1      120.000    3.000
 MH4      C14    N1     C2      120.000    3.000
 MH4      H1     N1     C2      120.000    3.000
 MH4      N1     C2     C3      120.000    3.000
 MH4      N1     C2     C7      120.000    3.000
 MH4      C3     C2     C7      120.000    3.000
 MH4      C2     C3     H3      120.000    3.000
 MH4      C2     C3     C4      120.000    3.000
 MH4      H3     C3     C4      120.000    3.000
 MH4      C3     C4     H4      120.000    3.000
 MH4      C3     C4     C5      120.000    3.000
 MH4      H4     C4     C5      120.000    3.000
 MH4      C4     C5     C6      120.000    3.000
 MH4      C4     C5     N25     120.000    3.000
 MH4      C6     C5     N25     120.000    3.000
 MH4      C5     C6     H6      120.000    3.000
 MH4      C5     C6     C7      120.000    3.000
 MH4      H6     C6     C7      120.000    3.000
 MH4      C6     C7     H7      120.000    3.000
 MH4      C6     C7     C2      120.000    3.000
 MH4      H7     C7     C2      120.000    3.000
 MH4      C5     N25    C26     109.500    3.000
 MH4      C5     N25    C30     109.500    3.000
 MH4      C26    N25    C30     109.470    3.000
 MH4      N25    C26    H261    109.470    3.000
 MH4      N25    C26    H262    109.470    3.000
 MH4      N25    C26    C27     109.470    3.000
 MH4      H261   C26    H262    107.900    3.000
 MH4      H261   C26    C27     109.470    3.000
 MH4      H262   C26    C27     109.470    3.000
 MH4      C26    C27    H271    109.470    3.000
 MH4      C26    C27    H272    109.470    3.000
 MH4      C26    C27    N28     109.470    3.000
 MH4      H271   C27    H272    107.900    3.000
 MH4      H271   C27    N28     109.470    3.000
 MH4      H272   C27    N28     109.470    3.000
 MH4      C27    N28    C31     109.470    3.000
 MH4      C27    N28    C29     109.470    3.000
 MH4      C31    N28    C29     109.470    3.000
 MH4      N28    C31    H313    109.470    3.000
 MH4      N28    C31    H312    109.470    3.000
 MH4      N28    C31    H311    109.470    3.000
 MH4      H313   C31    H312    109.470    3.000
 MH4      H313   C31    H311    109.470    3.000
 MH4      H312   C31    H311    109.470    3.000
 MH4      N28    C29    H291    109.470    3.000
 MH4      N28    C29    H292    109.470    3.000
 MH4      N28    C29    C30     109.470    3.000
 MH4      H291   C29    H292    107.900    3.000
 MH4      H291   C29    C30     109.470    3.000
 MH4      H292   C29    C30     109.470    3.000
 MH4      C29    C30    H302    109.470    3.000
 MH4      C29    C30    H301    109.470    3.000
 MH4      C29    C30    N25     109.470    3.000
 MH4      H302   C30    H301    107.900    3.000
 MH4      H302   C30    N25     109.470    3.000
 MH4      H301   C30    N25     109.470    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
 MH4      CONST_1  O23    C21    N22    C32        0.000    0.000   0
 MH4      var_1    C21    N22    C32    C33      179.960   20.000   3
 MH4      var_2    N22    C32    C33    C34      -90.295   20.000   2
 MH4      CONST_2  C32    C33    C38    C37      180.000    0.000   0
 MH4      CONST_3  C32    C33    C34    C35      180.000    0.000   0
 MH4      CONST_4  C33    C34    C35    N36        0.000    0.000   0
 MH4      var_3    C34    C35    C39    H391     -89.724   20.000   1
 MH4      CONST_5  C34    C35    N36    C37        0.000    0.000   0
 MH4      CONST_6  C35    N36    C37    C38        0.000    0.000   0
 MH4      CONST_7  N36    C37    C38    C33        0.000    0.000   0
 MH4      var_4    O23    C21    C20    N19      179.645   20.000   1
 MH4      CONST_8  C21    C20    C16    C17      180.000    0.000   0
 MH4      CONST_9  C21    C20    N19    N18      180.000    0.000   0
 MH4      CONST_10 C20    N19    N18    C17        0.000    0.000   0
 MH4      var_5    N19    N18    C24    H241      90.038   20.000   1
 MH4      CONST_11 N19    N18    C17    C10      180.000    0.000   0
 MH4      CONST_12 N18    C17    C16    C20        0.000    0.000   0
 MH4      var_6    C17    C16    C8     C9       -30.000   20.000   2
 MH4      var_7    N18    C17    C10    C11      180.000   20.000   1
 MH4      CONST_13 C17    C10    N15    C14      180.000    0.000   0
 MH4      CONST_14 C17    C10    C11    C12      180.000    0.000   0
 MH4      var_8    C10    C11    C9     C8       -30.000   20.000   2
 MH4      var_9    C11    C9     C8     C16       60.000   20.000   3
 MH4      CONST_15 C10    C11    C12    N13        0.000    0.000   0
 MH4      CONST_16 C11    C12    N13    C14        0.000    0.000   0
 MH4      CONST_17 C12    N13    C14    N1       180.000    0.000   0
 MH4      CONST_18 N13    C14    N15    C10        0.000    0.000   0
 MH4      var_10   N13    C14    N1     C2        -5.539   20.000   1
 MH4      var_11   C14    N1     C2     C3       -33.731   20.000   1
 MH4      CONST_19 N1     C2     C7     C6       180.000    0.000   0
 MH4      CONST_20 N1     C2     C3     C4       180.000    0.000   0
 MH4      CONST_21 C2     C3     C4     C5         0.000    0.000   0
 MH4      CONST_22 C3     C4     C5     N25      180.000    0.000   0
 MH4      CONST_23 C4     C5     C6     C7         0.000    0.000   0
 MH4      CONST_24 C5     C6     C7     C2         0.000    0.000   0
 MH4      var_12   C4     C5     N25    C26      123.762   20.000   1
 MH4      var_13   C5     N25    C30    C29      180.000   20.000   1
 MH4      var_14   C5     N25    C26    C27      180.000   20.000   1
 MH4      var_15   N25    C26    C27    N28       60.000   20.000   3
 MH4      var_16   C26    C27    N28    C29      -60.000   20.000   1
 MH4      var_17   C27    N28    C31    H311    -176.210   20.000   1
 MH4      var_18   C27    N28    C29    C30       60.000   20.000   1
 MH4      var_19   N28    C29    C30    N25      -60.000   20.000   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
 MH4      chir_01  N25    C5     C30    C26       negativ
 MH4      chir_02  N28    C29    C31    C27       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
 MH4      plan-1    C21       0.020
 MH4      plan-1    O23       0.020
 MH4      plan-1    N22       0.020
 MH4      plan-1    C20       0.020
 MH4      plan-1    H22       0.020
 MH4      plan-2    N22       0.020
 MH4      plan-2    C21       0.020
 MH4      plan-2    C32       0.020
 MH4      plan-2    H22       0.020
 MH4      plan-3    C33       0.020
 MH4      plan-3    C32       0.020
 MH4      plan-3    C38       0.020
 MH4      plan-3    C34       0.020
 MH4      plan-3    C37       0.020
 MH4      plan-3    N36       0.020
 MH4      plan-3    C35       0.020
 MH4      plan-3    H38       0.020
 MH4      plan-3    H37       0.020
 MH4      plan-3    C39       0.020
 MH4      plan-3    H34       0.020
 MH4      plan-4    C20       0.020
 MH4      plan-4    C21       0.020
 MH4      plan-4    C16       0.020
 MH4      plan-4    N19       0.020
 MH4      plan-4    N18       0.020
 MH4      plan-4    C17       0.020
 MH4      plan-4    C8        0.020
 MH4      plan-4    C24       0.020
 MH4      plan-4    C10       0.020
 MH4      plan-5    C10       0.020
 MH4      plan-5    C17       0.020
 MH4      plan-5    N15       0.020
 MH4      plan-5    C11       0.020
 MH4      plan-5    C14       0.020
 MH4      plan-5    N13       0.020
 MH4      plan-5    C12       0.020
 MH4      plan-5    N1        0.020
 MH4      plan-5    H12       0.020
 MH4      plan-5    C9        0.020
 MH4      plan-5    H1        0.020
 MH4      plan-6    N1        0.020
 MH4      plan-6    C14       0.020
 MH4      plan-6    C2        0.020
 MH4      plan-6    H1        0.020
 MH4      plan-7    C2        0.020
 MH4      plan-7    N1        0.020
 MH4      plan-7    C7        0.020
 MH4      plan-7    C3        0.020
 MH4      plan-7    C6        0.020
 MH4      plan-7    C5        0.020
 MH4      plan-7    C4        0.020
 MH4      plan-7    H7        0.020
 MH4      plan-7    H6        0.020
 MH4      plan-7    N25       0.020
 MH4      plan-7    H4        0.020
 MH4      plan-7    H3        0.020
 MH4      plan-7    H1        0.020
# ------------------------------------------------------