PRD_001236

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
SE1	C3	sing	1.99Å	1.94Å
C3	C2	doub	1.36Å	1.35Å
N1	C2	sing	1.34Å	1.27Å
C2	C1	sing	1.48Å	1.37Å
C1	O1	doub	1.22Å	1.21Å
C3	H1	sing	1.08Å	1.08Å
N2	C4	sing	1.48Å	1.46Å
N2	H2	sing	0.97Å	1.00Å
C4	C5	sing	1.51Å	1.51Å
C4	C6	sing	1.53Å	1.53Å
C4	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
SE2	C9	sing	1.98Å	1.94Å
C9	C8	doub	1.36Å	1.35Å
N3	C8	sing	1.34Å	1.28Å
C8	C7	sing	1.47Å	1.37Å
C7	O2	doub	1.22Å	1.21Å
C9	H7	sing	1.08Å	1.08Å
N4	C10	sing	1.48Å	1.47Å
N4	H8	sing	0.97Å	1.00Å
C10	C11	sing	1.51Å	1.50Å
C10	C12	sing	1.53Å	1.53Å
C10	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
SE3	C15	sing	1.98Å	1.94Å
C15	C14	doub	1.36Å	1.35Å
N5	C14	sing	1.34Å	1.27Å
C14	C13	sing	1.47Å	1.37Å
C13	O3	doub	1.22Å	1.21Å
C15	H13	sing	1.08Å	1.08Å
N6	C16	sing	1.48Å	1.46Å
N6	H14	sing	0.97Å	1.00Å
C16	C17	sing	1.51Å	1.51Å
C16	C18	sing	1.53Å	1.54Å
C16	H15	sing	1.09Å	1.10Å
C18	H16	sing	1.09Å	1.10Å
C18	H17	sing	1.09Å	1.10Å
C18	H18	sing	1.09Å	1.10Å
C1	N2	sing	1.36Å	1.37Å
SE1	C17	sing	1.99Å	1.95Å
N1	C17	doub	1.30Å	1.27Å
C5	SE2	sing	1.99Å	1.94Å
C5	N3	doub	1.30Å	1.27Å
C7	N4	sing	1.36Å	1.37Å
C11	SE3	sing	1.99Å	1.93Å
C11	N5	doub	1.30Å	1.26Å
C13	N6	sing	1.36Å	1.37Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
SE1	C3	C2	109.8°	100.1°
SE1	C3	H1	125.1°	129.9°
C3	SE1	C17	81.0°	90.9°
C3	C2	N1	117.7°	122.8°
C3	C2	C1	123.0°	118.0°
C2	C3	H1	125.1°	130.0°
N1	C2	C1	119.3°	119.2°
C2	N1	C17	119.3°	125.4°
C2	C1	O1	127.6°	120.0°
C2	C1	N2	109.2°	120.1°
O1	C1	N2	123.2°	119.9°
C4	N2	H2	117.3°	122.1°
N2	C4	C5	109.2°	109.5°
N2	C4	C6	107.5°	109.5°
N2	C4	H3	110.5°	109.5°
C4	N2	C1	125.4°	115.8°
H2	N2	C1	117.3°	122.1°
C5	C4	C6	110.0°	109.5°
C5	C4	H3	109.9°	109.4°
C4	C5	SE2	127.1°	129.2°
C4	C5	N3	120.2°	130.0°
C6	C4	H3	109.7°	109.5°
C4	C6	H4	109.5°	109.5°
C4	C6	H5	109.5°	109.5°
C4	C6	H6	109.5°	109.4°
H4	C6	H5	109.5°	109.5°
H4	C6	H6	109.4°	109.5°
H5	C6	H6	109.5°	109.4°
SE2	C9	C8	110.0°	100.1°
SE2	C9	H7	125.0°	129.9°
C9	SE2	C5	80.9°	90.9°
C9	C8	N3	117.9°	122.7°
C9	C8	C7	119.3°	117.9°
C8	C9	H7	125.0°	130.0°
N3	C8	C7	122.8°	119.3°
C8	N3	C5	118.5°	125.5°
C8	C7	O2	124.0°	119.6°
C8	C7	N4	114.2°	120.8°
O2	C7	N4	121.8°	119.6°
C10	N4	H8	117.6°	122.1°
N4	C10	C11	106.5°	109.8°
N4	C10	C12	108.8°	109.4°
N4	C10	H9	111.0°	109.5°
C10	N4	C7	124.7°	115.7°
H8	N4	C7	117.7°	122.2°
C11	C10	C12	109.7°	109.4°
C11	C10	H9	110.6°	109.5°
C10	C11	SE3	129.0°	129.1°
C10	C11	N5	118.0°	130.2°
C12	C10	H9	110.1°	109.3°
C10	C12	H10	109.5°	109.5°
C10	C12	H11	109.5°	109.4°
C10	C12	H12	109.4°	109.5°
H10	C12	H11	109.5°	109.5°
H10	C12	H12	109.5°	109.5°
H11	C12	H12	109.5°	109.5°
SE3	C15	C14	109.9°	100.1°
SE3	C15	H13	125.1°	130.0°
C15	SE3	C11	80.7°	90.9°
C15	C14	N5	117.3°	122.7°
C15	C14	C13	122.4°	117.9°
C14	C15	H13	125.1°	129.9°
N5	C14	C13	120.3°	119.4°
C14	N5	C11	119.2°	125.5°
C14	C13	O3	125.2°	119.4°
C14	C13	N6	112.2°	121.1°
O3	C13	N6	122.5°	119.5°
C16	N6	H14	116.7°	122.3°
N6	C16	C17	109.5°	110.2°
N6	C16	C18	105.5°	109.3°
N6	C16	H15	111.1°	109.4°
C16	N6	C13	126.5°	115.5°
H14	N6	C13	116.7°	122.2°
C17	C16	C18	110.1°	109.3°
C17	C16	H15	110.5°	109.4°
C16	C17	SE1	129.5°	128.9°
C16	C17	N1	118.3°	130.3°
C18	C16	H15	110.1°	109.3°
C16	C18	H16	109.5°	109.5°
C16	C18	H17	109.5°	109.4°
C16	C18	H18	109.5°	109.5°
H16	C18	H17	109.5°	109.5°
H16	C18	H18	109.5°	109.4°
H17	C18	H18	109.5°	109.5°
SE1	C17	N1	112.2°	100.7°
SE2	C5	N3	112.7°	100.7°
SE3	C11	N5	112.9°	100.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
SE1	C3	C2	H1	180.0°	180.0°
SE1	C3	C2	N1	0.4°	0.2°
SE1	C3	C2	C1	178.3°	180.0°
C3	SE1	C17	C16	179.2°	179.6°
C3	SE1	C17	N1	0.3°	0.2°
C3	C2	N1	C1	178.0°	179.8°
C3	C2	C1	O1	53.2°	0.9°
C3	C2	C1	N2	126.5°	178.9°
C2	C3	SE1	C17	0.0°	0.2°
C3	C2	N1	C17	0.7°	0.1°
N1	C2	C1	O1	128.9°	179.0°
N1	C2	C3	H1	179.6°	179.8°
C2	N1	C17	C16	178.9°	179.7°
N1	C2	C1	N2	51.4°	1.2°
C2	N1	C17	SE1	0.7°	0.1°
C2	C1	O1	N2	179.6°	179.8°
C1	C2	C3	H1	1.8°	0.0°
C2	C1	N2	C4	179.8°	177.9°
C2	C1	N2	H2	0.1°	2.1°
C1	C2	N1	C17	178.7°	179.9°
O1	C1	N2	C4	0.5°	2.3°
O1	C1	N2	H2	179.5°	177.7°
H1	C3	SE1	C17	180.0°	179.8°
C4	N2	H2	C1	180.0°	180.0°
N2	C4	C5	C6	117.8°	120.0°
N2	C4	C5	H3	121.4°	120.0°
N2	C4	C6	H3	120.2°	120.0°
N2	C4	C6	H4	180.0°	41.7°
N2	C4	C6	H5	60.0°	161.8°
N2	C4	C6	H6	60.0°	78.3°
N2	C4	C5	SE2	131.6°	161.7°
N2	C4	C5	N3	49.0°	18.3°
H2	N2	C4	C5	18.6°	18.2°
H2	N2	C4	C6	100.7°	138.2°
H2	N2	C4	H3	139.6°	101.8°
C5	C4	C6	H3	121.0°	120.0°
C5	C4	C6	H4	61.2°	78.3°
C5	C4	C6	H5	178.8°	41.7°
C5	C4	C6	H6	58.8°	161.7°
C4	C5	SE2	C9	179.7°	179.6°
C4	C5	N3	C8	179.6°	179.7°
C5	C4	N2	C1	161.5°	161.8°
C4	C5	SE2	N3	179.4°	180.0°
C4	C6	H4	H5	120.0°	120.1°
C4	C6	H4	H6	120.0°	119.9°
C4	C6	H5	H6	120.0°	120.0°
C6	C4	N2	C1	79.2°	41.8°
C6	C4	C5	SE2	110.7°	41.6°
C6	C4	C5	N3	68.7°	138.4°
H3	C4	C6	H4	59.8°	161.7°
H3	C4	C6	H5	60.2°	78.2°
H3	C4	C6	H6	179.8°	41.8°
H3	C4	N2	C1	40.4°	78.2°
H3	C4	C5	SE2	10.2°	78.4°
H3	C4	C5	N3	170.4°	101.7°
H4	C6	H5	H6	120.0°	120.0°
SE2	C9	C8	H7	180.0°	180.0°
SE2	C9	C8	N3	0.3°	0.2°
SE2	C9	C8	C7	180.0°	180.0°
C9	SE2	C5	N3	0.2°	0.4°
C9	C8	N3	C7	179.7°	179.7°
C9	C8	C7	O2	4.4°	0.7°
C8	C9	SE2	C5	0.2°	0.3°
C9	C8	N3	C5	0.1°	0.1°
C9	C8	C7	N4	175.6°	179.2°
N3	C8	C7	O2	175.3°	179.0°
N3	C8	C9	H7	179.8°	179.8°
C8	N3	C5	SE2	0.1°	0.4°
N3	C8	C7	N4	4.7°	1.0°
C8	C7	O2	N4	180.0°	179.9°
C7	C8	C9	H7	0.1°	0.1°
C8	C7	N4	C10	179.8°	178.1°
C8	C7	N4	H8	0.3°	1.8°
C7	C8	N3	C5	179.8°	179.6°
O2	C7	N4	C10	0.2°	1.9°
O2	C7	N4	H8	179.8°	178.1°
H7	C9	SE2	C5	179.8°	179.7°
C10	N4	H8	C7	180.0°	179.9°
N4	C10	C11	C12	117.6°	120.0°
N4	C10	C11	H9	120.7°	120.2°
N4	C10	C12	H9	121.9°	119.9°
N4	C10	C12	H10	180.0°	43.7°
N4	C10	C12	H11	60.0°	163.7°
N4	C10	C12	H12	60.0°	76.4°
N4	C10	C11	SE3	121.4°	177.4°
N4	C10	C11	N5	58.3°	2.6°
H8	N4	C10	C11	77.6°	14.1°
H8	N4	C10	C12	40.5°	134.2°
H8	N4	C10	H9	161.9°	106.0°
C11	C10	C12	H9	122.0°	119.9°
C11	C10	C12	H10	63.9°	76.6°
C11	C10	C12	H11	176.1°	43.4°
C11	C10	C12	H12	56.2°	163.4°
C10	C11	SE3	C15	179.8°	179.8°
C10	C11	N5	C14	179.9°	179.8°
C11	C10	N4	C7	102.4°	166.0°
C10	C11	SE3	N5	179.8°	180.0°
C10	C12	H10	H11	120.0°	119.9°
C10	C12	H10	H12	120.0°	120.0°
C10	C12	H11	H12	120.0°	120.0°
C12	C10	N4	C7	139.4°	45.9°
C12	C10	C11	SE3	121.0°	57.3°
C12	C10	C11	N5	59.3°	122.7°
H9	C10	C12	H10	58.1°	163.6°
H9	C10	C12	H11	61.9°	76.5°
H9	C10	C12	H12	178.1°	43.5°
H9	C10	N4	C7	18.1°	73.9°
H9	C10	C11	SE3	0.7°	62.5°
H9	C10	C11	N5	179.0°	117.5°
H10	C12	H11	H12	120.0°	120.0°
SE3	C15	C14	H13	180.0°	179.8°
SE3	C15	C14	N5	0.6°	0.1°
SE3	C15	C14	C13	179.3°	179.9°
C15	SE3	C11	N5	0.0°	0.2°
C15	C14	N5	C13	178.8°	179.9°
C15	C14	C13	O3	3.4°	0.4°
C14	C15	SE3	C11	0.3°	0.1°
C15	C14	N5	C11	0.7°	0.1°
C15	C14	C13	N6	175.2°	179.6°
N5	C14	C13	O3	177.9°	179.7°
N5	C14	C15	H13	179.4°	179.9°
C14	N5	C11	SE3	0.4°	0.2°
N5	C14	C13	N6	3.5°	0.4°
C14	C13	O3	N6	178.4°	179.9°
C13	C14	C15	H13	0.7°	0.0°
C14	C13	N6	C16	179.9°	178.7°
C14	C13	N6	H14	0.0°	1.3°
C13	C14	N5	C11	179.4°	180.0°
O3	C13	N6	C16	1.5°	1.4°
O3	C13	N6	H14	178.6°	178.6°
H13	C15	SE3	C11	179.7°	180.0°
C16	N6	H14	C13	180.0°	180.0°
N6	C16	C17	C18	115.6°	120.2°
N6	C16	C17	H15	122.6°	120.2°
N6	C16	C18	H15	119.9°	119.7°
N6	C16	C18	H16	180.0°	59.9°
N6	C16	C18	H17	60.0°	180.0°
N6	C16	C18	H18	60.0°	60.0°
N6	C16	C17	SE1	110.6°	171.5°
N6	C16	C17	N1	69.9°	8.8°
H14	N6	C16	C17	76.1°	3.9°
H14	N6	C16	C18	42.3°	124.1°
H14	N6	C16	H15	161.6°	116.3°
C17	C16	C18	H15	122.0°	119.7°
C17	C16	C18	H16	61.9°	60.7°
C17	C16	C18	H17	178.1°	59.3°
C17	C16	C18	H18	58.1°	179.3°
C16	C17	SE1	N1	179.5°	179.8°
C17	C16	N6	C13	103.9°	176.0°
C16	C18	H16	H17	120.0°	120.0°
C16	C18	H16	H18	120.0°	120.0°
C16	C18	H17	H18	120.0°	120.0°
C18	C16	C17	SE1	133.8°	51.3°
C18	C16	C17	N1	45.7°	128.9°
C18	C16	N6	C13	137.6°	55.9°
H15	C16	C18	H16	60.1°	179.6°
H15	C16	C18	H17	59.9°	60.4°
H15	C16	C18	H18	179.9°	59.6°
H15	C16	C17	SE1	12.0°	68.3°
H15	C16	C17	N1	167.5°	111.5°
H15	C16	N6	C13	18.3°	63.7°
H16	C18	H17	H18	120.0°	120.0°

Release date:	2015-03-04
Last modified:	2023-11-03
Processing site:	PDBE