1MD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C25	N2	sing	1.47Å	1.50Å
C13	C3	sing	1.51Å	1.49Å
N4	C6	doub	1.31Å	1.36Å	Aromatic
N4	C3	sing	1.32Å	1.35Å	Aromatic
O2	C7	doub	1.21Å	1.26Å
N2	C7	sing	1.35Å	1.38Å
N2	C8	sing	1.46Å	1.49Å
C5	C6	sing	1.51Å	1.48Å
C5	N1	sing	1.47Å	1.45Å
C7	C10	sing	1.51Å	1.54Å
C6	C4	sing	1.40Å	1.39Å	Aromatic
C3	C2	doub	1.38Å	1.44Å	Aromatic
C10	N1	sing	1.46Å	1.47Å
N1	C9	sing	1.34Å	1.35Å
C4	C9	sing	1.47Å	1.46Å
C4	C1	doub	1.41Å	1.39Å	Aromatic
C2	C15	sing	1.51Å	1.51Å
C2	C1	sing	1.40Å	1.44Å	Aromatic
C9	O1	doub	1.22Å	1.24Å
C15	N16	sing	1.47Å	1.46Å
C1	C14	sing	1.48Å	1.49Å
C14	C17	doub	1.40Å	1.43Å	Aromatic
C14	C21	sing	1.40Å	1.44Å	Aromatic
C17	C18	sing	1.38Å	1.45Å	Aromatic
CL1	C21	sing	1.74Å	1.69Å
C21	C20	doub	1.38Å	1.43Å	Aromatic
C18	C19	doub	1.38Å	1.43Å	Aromatic
C20	C19	sing	1.38Å	1.45Å	Aromatic
C19	CL2	sing	1.74Å	1.71Å
C5	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C10	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.09Å	1.10Å
C13	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C15	H8	sing	1.09Å	1.10Å
C15	H9	sing	1.09Å	1.10Å
N16	H10	sing	1.01Å	1.00Å
N16	H11	sing	1.01Å	1.00Å
C17	H13	sing	1.08Å	1.08Å
C18	H14	sing	1.08Å	1.08Å
C20	H15	sing	1.08Å	1.08Å
C25	H16	sing	1.09Å	1.10Å
C25	H17	sing	1.09Å	1.10Å
C25	H18	sing	1.09Å	1.10Å
C8	H19	sing	1.09Å	1.10Å
C8	H20	sing	1.09Å	1.10Å
C8	H21	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C25	N2	C7	123.3°	120.0°
C25	N2	C8	120.9°	120.0°
N2	C25	H16	109.5°	109.5°
N2	C25	H17	109.5°	109.5°
N2	C25	H18	109.5°	109.5°
C13	C3	N4	112.4°	119.4°
C13	C3	C2	124.9°	119.4°
C3	C13	H5	109.5°	109.4°
C3	C13	H6	109.5°	109.4°
C3	C13	H7	109.5°	109.5°
C6	N4	C3	116.1°	122.0°
N4	C6	C5	124.6°	133.0°
N4	C6	C4	125.4°	120.8°
N4	C3	C2	122.7°	121.3°
O2	C7	N2	126.0°	120.0°
O2	C7	C10	120.7°	120.0°
C7	N2	C8	115.4°	120.0°
N2	C7	C10	113.3°	120.0°
N2	C8	H19	109.5°	109.5°
N2	C8	H20	109.4°	109.5°
N2	C8	H21	109.5°	109.5°
C6	C5	N1	101.1°	106.3°
C5	C6	C4	110.0°	106.2°
C6	C5	H1	111.5°	110.1°
C6	C5	H2	111.5°	110.1°
C5	N1	C10	126.3°	125.6°
C5	N1	C9	114.3°	108.7°
N1	C5	H1	111.5°	110.1°
N1	C5	H2	111.5°	110.1°
C7	C10	N1	108.5°	109.5°
C7	C10	H3	109.7°	109.5°
C7	C10	H4	109.7°	109.4°
C6	C4	C9	108.3°	108.5°
C6	C4	C1	119.9°	118.7°
C3	C2	C15	118.6°	120.4°
C3	C2	C1	119.2°	119.2°
C10	N1	C9	117.1°	125.7°
N1	C10	H3	109.7°	109.5°
N1	C10	H4	109.7°	109.5°
N1	C9	C4	106.3°	110.3°
N1	C9	O1	122.4°	124.9°
C9	C4	C1	131.8°	132.7°
C4	C9	O1	131.3°	124.8°
C4	C1	C2	116.4°	117.9°
C4	C1	C14	119.9°	121.0°
C15	C2	C1	122.0°	120.4°
C2	C15	N16	113.0°	109.5°
C2	C15	H8	108.6°	109.5°
C2	C15	H9	108.6°	109.5°
C2	C1	C14	123.3°	121.0°
N16	C15	H8	108.6°	109.5°
N16	C15	H9	108.6°	109.5°
C15	N16	H10	109.5°	111.0°
C15	N16	H11	109.5°	111.0°
C1	C14	C17	121.2°	120.1°
C1	C14	C21	120.1°	120.2°
C17	C14	C21	118.6°	119.7°
C14	C17	C18	118.0°	119.9°
C14	C17	H13	121.0°	120.0°
C14	C21	CL1	120.0°	120.1°
C14	C21	C20	125.9°	119.9°
C17	C18	C19	120.9°	120.2°
C18	C17	H13	121.0°	120.1°
C17	C18	H14	119.6°	119.9°
CL1	C21	C20	114.1°	120.1°
C21	C20	C19	113.5°	120.1°
C21	C20	H15	123.2°	119.9°
C18	C19	C20	122.9°	120.3°
C18	C19	CL2	119.2°	119.8°
C19	C18	H14	119.5°	120.0°
C20	C19	CL2	117.8°	119.9°
C19	C20	H15	123.2°	120.0°
H1	C5	H2	109.5°	110.2°
H3	C10	H4	109.5°	109.5°
H5	C13	H6	109.5°	109.5°
H5	C13	H7	109.5°	109.5°
H6	C13	H7	109.5°	109.5°
H8	C15	H9	109.4°	109.4°
H10	N16	H11	109.5°	110.9°
H16	C25	H17	109.5°	109.4°
H16	C25	H18	109.5°	109.5°
H17	C25	H18	109.4°	109.4°
H19	C8	H20	109.5°	109.4°
H19	C8	H21	109.4°	109.5°
H20	C8	H21	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C25	N2	C7	O2	1.0°	180.0°
C25	N2	C7	C8	172.9°	180.0°
C25	N2	C7	C10	178.9°	0.1°
N2	C25	H16	H17	120.0°	120.0°
N2	C25	H16	H18	120.0°	120.0°
N2	C25	H17	H18	120.0°	120.0°
C25	N2	C8	H19	180.0°	90.0°
C25	N2	C8	H20	60.0°	30.0°
C25	N2	C8	H21	60.0°	150.0°
C13	C3	N4	C6	172.3°	180.0°
C13	C3	N4	C2	177.8°	180.0°
C13	C3	C2	C15	11.8°	0.0°
C13	C3	C2	C1	173.7°	180.0°
C3	C13	H5	H6	120.0°	119.9°
C3	C13	H5	H7	120.0°	120.0°
C3	C13	H6	H7	120.0°	120.0°
N4	C6	C5	C4	177.6°	179.8°
N4	C6	C5	N1	179.7°	180.0°
C6	N4	C3	C2	5.5°	0.0°
N4	C6	C4	C9	179.3°	179.7°
N4	C6	C4	C1	0.7°	0.6°
N4	C6	C5	H1	61.1°	60.8°
N4	C6	C5	H2	61.7°	60.9°
C3	N4	C6	C5	173.3°	180.0°
C3	N4	C6	C4	4.0°	0.3°
N4	C3	C2	C15	170.7°	180.0°
N4	C3	C2	C1	3.8°	0.0°
N4	C3	C13	H5	0.0°	90.0°
N4	C3	C13	H6	120.0°	29.9°
N4	C3	C13	H7	120.0°	150.0°
O2	C7	N2	C10	179.8°	179.9°
O2	C7	N2	C8	173.9°	0.0°
O2	C7	C10	N1	6.5°	0.1°
O2	C7	C10	H3	113.4°	120.0°
O2	C7	C10	H4	126.3°	120.1°
N2	C7	C10	N1	173.7°	180.0°
N2	C7	C10	H3	66.4°	60.0°
N2	C7	C10	H4	53.9°	60.0°
C7	N2	C25	H16	180.0°	90.0°
C7	N2	C25	H17	60.0°	150.0°
C7	N2	C25	H18	60.0°	30.0°
C7	N2	C8	H19	6.9°	90.0°
C7	N2	C8	H20	113.1°	150.0°
C7	N2	C8	H21	126.9°	30.0°
C8	N2	C7	C10	5.9°	180.0°
C8	N2	C25	H16	7.5°	90.0°
C8	N2	C25	H17	112.5°	30.0°
C8	N2	C25	H18	127.5°	150.0°
N2	C8	H19	H20	120.0°	120.0°
N2	C8	H19	H21	120.0°	120.0°
N2	C8	H20	H21	120.0°	120.0°
C6	C5	N1	H1	118.7°	119.2°
C6	C5	N1	H2	118.6°	119.1°
C6	C5	N1	C10	159.3°	180.0°
C6	C5	N1	C9	2.8°	0.6°
C5	C6	C4	C9	1.7°	0.1°
C5	C6	C4	C1	176.9°	179.6°
C6	C5	H1	H2	123.9°	121.6°
C5	N1	C10	C7	73.3°	90.0°
N1	C5	C6	C4	2.6°	0.3°
C5	N1	C10	C9	161.7°	179.4°
C5	N1	C9	C4	1.9°	0.6°
C5	N1	C9	O1	177.5°	179.9°
N1	C5	H1	H2	123.9°	121.6°
C5	N1	C10	H3	166.9°	150.0°
C5	N1	C10	H4	46.6°	30.0°
C7	C10	N1	H3	119.9°	120.0°
C7	C10	N1	H4	119.8°	120.0°
C7	C10	N1	C9	88.4°	89.4°
C7	C10	H3	H4	120.4°	119.9°
C6	C4	C9	N1	0.1°	0.5°
C6	C4	C9	C1	178.4°	179.7°
C6	C4	C1	C2	1.2°	0.6°
C6	C4	C9	O1	179.3°	179.8°
C6	C4	C1	C14	174.8°	179.8°
C4	C6	C5	H1	121.3°	119.5°
C4	C6	C5	H2	116.0°	118.9°
C3	C2	C1	C4	0.2°	0.3°
C3	C2	C15	C1	174.4°	180.0°
C3	C2	C15	N16	113.2°	90.0°
C3	C2	C1	C14	173.1°	180.0°
C2	C3	C13	H5	177.7°	90.0°
C2	C3	C13	H6	62.3°	150.1°
C2	C3	C13	H7	57.7°	30.0°
C3	C2	C15	H8	7.4°	30.0°
C3	C2	C15	H9	126.3°	149.9°
C10	N1	C9	C4	161.9°	179.9°
C10	N1	C9	O1	18.6°	0.6°
C10	N1	C5	H1	40.7°	60.8°
C10	N1	C5	H2	82.1°	60.9°
N1	C10	H3	H4	120.4°	120.1°
N1	C9	C4	O1	179.4°	179.3°
N1	C9	C4	C1	178.5°	179.2°
C9	N1	C5	H1	121.5°	119.8°
C9	N1	C5	H2	115.8°	118.6°
C9	N1	C10	H3	31.4°	30.6°
C9	N1	C10	H4	151.7°	150.7°
C9	C4	C1	C2	177.1°	179.8°
C9	C4	C1	C14	3.5°	0.1°
C4	C1	C2	C15	174.1°	179.7°
C4	C1	C2	C14	173.3°	179.7°
C1	C4	C9	O1	0.9°	0.1°
C4	C1	C14	C17	99.4°	90.3°
C4	C1	C14	C21	82.4°	89.4°
C2	C15	N16	H8	120.5°	120.0°
C2	C15	N16	H9	120.5°	120.0°
C15	C2	C1	C14	12.6°	0.1°
C2	C15	H8	H9	118.4°	120.0°
C2	C15	N16	H10	180.0°	56.0°
C2	C15	N16	H11	60.0°	179.9°
C1	C2	C15	N16	72.4°	90.0°
C2	C1	C14	C17	87.5°	90.0°
C2	C1	C14	C21	90.7°	90.3°
C1	C2	C15	H8	167.0°	150.0°
C1	C2	C15	H9	48.1°	30.0°
N16	C15	H8	H9	118.4°	120.0°
C15	N16	H10	H11	120.0°	123.9°
C1	C14	C17	C21	178.2°	179.7°
C1	C14	C17	C18	179.7°	180.0°
C1	C14	C21	CL1	0.5°	0.0°
C1	C14	C21	C20	179.9°	179.7°
C1	C14	C17	H13	0.3°	0.0°
C14	C17	C18	H13	180.0°	180.0°
C17	C14	C21	CL1	178.8°	179.7°
C17	C14	C21	C20	1.6°	0.6°
C14	C17	C18	C19	0.1°	0.1°
C14	C17	C18	H14	179.9°	180.0°
C21	C14	C17	C18	1.5°	0.3°
C14	C21	CL1	C20	179.6°	179.7°
C14	C21	C20	C19	0.1°	0.6°
C21	C14	C17	H13	178.5°	179.7°
C14	C21	C20	H15	179.9°	179.7°
C17	C18	C19	H14	180.0°	179.9°
C17	C18	C19	C20	1.8°	0.1°
C17	C18	C19	CL2	177.7°	180.0°
CL1	C21	C20	C19	179.7°	179.7°
CL1	C21	C20	H15	0.3°	0.0°
C21	C20	C19	C18	1.6°	0.2°
C21	C20	C19	H15	180.0°	179.7°
C21	C20	C19	CL2	177.8°	179.7°
C18	C19	C20	CL2	179.4°	180.0°
C19	C18	C17	H13	179.9°	180.0°
C18	C19	C20	H15	178.4°	180.0°
C20	C19	C18	H14	178.3°	180.0°
CL2	C19	C18	H14	2.3°	0.0°
CL2	C19	C20	H15	2.2°	0.0°
H5	C13	H6	H7	120.0°	120.1°
H8	C15	N16	H10	59.5°	64.0°
H8	C15	N16	H11	179.5°	59.9°
H9	C15	N16	H10	59.4°	176.1°
H9	C15	N16	H11	60.6°	60.1°
H13	C17	C18	H14	0.1°	0.1°
H16	C25	H17	H18	120.0°	120.0°
H19	C8	H20	H21	120.0°	120.0°

Release date:	2013-09-04
Definition date:	2013-03-27
Last modified:	2013-08-30
Release status:	REL
Processing site:	RCSB
Derived from:	4JH0